Cavities are compared using Shaper.
For more information, please see the following publication:
Desaphy J. et al. Comparison and Druggability Prediction of protein-Ligand Binding sites from pharmacophore-annotated cavity shapes J. Chem. Inf. Model., 2012, 52(8), pp2287-2299
PDB ID | HET | Uniprot Name | EC Number |
---|---|---|---|
4f1q | 0RZ | Poly [ADP-ribose] polymerase 14 | 2.4.2.30 |
PDB ID | HET | Uniprot Name | EC Number | Cavity Similarity |
Align |
---|---|---|---|---|---|
4f1q | 0RZ | Poly [ADP-ribose] polymerase 14 | 2.4.2.30 | 1.000 | |
4gv0 | 8ME | Poly [ADP-ribose] polymerase 3 | 2.4.2.30 | 0.546 | |
1pax | DHQ | Poly [ADP-ribose] polymerase 1 | 2.4.2.30 | 0.538 | |
3ce0 | P34 | Poly [ADP-ribose] polymerase 3 | 2.4.2.30 | 0.538 | |
1efy | BZC | Poly [ADP-ribose] polymerase 1 | 2.4.2.30 | 0.529 | |
3c4h | DRL | Poly [ADP-ribose] polymerase 3 | 2.4.2.30 | 0.525 | |
4bjc | RPB | Tankyrase-2 | 2.4.2.30 | 0.523 | |
4tjy | 3GN | Tankyrase-2 | 2.4.2.30 | 0.522 | |
2rcw | AAI | Poly [ADP-ribose] polymerase 1 | 2.4.2.30 | 0.521 | |
5ds3 | 09L | Poly [ADP-ribose] polymerase 1 | 2.4.2.30 | 0.520 | |
2hxz | H7J | Cathepsin S | 3.4.22.27 | 0.519 | |
3l3l | L3L | Poly [ADP-ribose] polymerase 1 | 2.4.2.30 | 0.516 | |
4l6s | 1WQ | Poly [ADP-ribose] polymerase 1 | 2.4.2.30 | 0.516 | |
4bjb | P34 | Tankyrase-2 | 2.4.2.30 | 0.513 | |
3exf | TPP | Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial | 1.2.4.1 | 0.512 | |
3exf | TPP | Pyruvate dehydrogenase E1 component subunit beta, mitochondrial | 1.2.4.1 | 0.512 | |
4hhy | 15R | Poly [ADP-ribose] polymerase 1 | 2.4.2.30 | 0.512 | |
3c49 | KU8 | Poly [ADP-ribose] polymerase 3 | 2.4.2.30 | 0.511 | |
1ikg | REX | D-alanyl-D-alanine carboxypeptidase | 3.4.16.4 | 0.510 | |
3gjw | GJW | Poly [ADP-ribose] polymerase 1 | 2.4.2.30 | 0.510 | |
4hhz | 15S | Poly [ADP-ribose] polymerase 1 | 2.4.2.30 | 0.510 | |
1ni4 | TPP | Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial | 1.2.4.1 | 0.505 | |
1ni4 | TPP | Pyruvate dehydrogenase E1 component subunit beta, mitochondrial | 1.2.4.1 | 0.505 | |
4r5w | XAV | Poly [ADP-ribose] polymerase 1 | 2.4.2.30 | 0.505 | |
2rd6 | 78P | Poly [ADP-ribose] polymerase 1 | 2.4.2.30 | 0.502 | |
3l3m | A92 | Poly [ADP-ribose] polymerase 1 | 2.4.2.30 | 0.499 | |
3nub | UD0 | UDP-2-acetamido-2-deoxy-3-oxo-D-glucuronate aminotransferase | 2.6.1.98 | 0.497 | |
3fr5 | I4A | Fatty acid-binding protein, adipocyte | / | 0.495 | |
3dop | NAP | 3-oxo-5-beta-steroid 4-dehydrogenase | / | 0.493 | |
4gtm | 7TM | Protein farnesyltransferase subunit beta | 2.5.1.58 | 0.493 | |
1frb | ZST | Aldose reductase-related protein 2 | / | 0.492 | |
2jl1 | NAP | Triphenylmethane reductase | / | 0.491 | |
3gn7 | 3GN | Poly [ADP-ribose] polymerase 1 | 2.4.2.30 | 0.490 | |
3mau | PLR | Putative sphingosine-1-phosphate lyase | / | 0.487 | |
1uk0 | FRM | Poly [ADP-ribose] polymerase 1 | 2.4.2.30 | 0.486 | |
3hdy | GDU | UDP-galactopyranose mutase | / | 0.484 | |
5dsy | UHB | Poly [ADP-ribose] polymerase 2 | 2.4.2.30 | 0.482 | |
3r7m | SUZ | Aldo-keto reductase family 1 member C3 | / | 0.481 | |
1tow | CRZ | Fatty acid-binding protein, adipocyte | / | 0.479 | |
4bft | ZVT | Pantothenate kinase | 2.7.1.33 | 0.475 | |
1mlz | PLP | Adenosylmethionine-8-amino-7-oxononanoate aminotransferase | 2.6.1.62 | 0.473 | |
3fzn | D7K | Benzoylformate decarboxylase | 4.1.1.7 | 0.473 | |
4gv7 | MEW | Poly [ADP-ribose] polymerase 1 | 2.4.2.30 | 0.473 | |
1bx1 | FAD | Ferredoxin--NADP reductase, chloroplastic | 1.18.1.2 | 0.472 | |
1s7g | NAD | NAD-dependent protein deacylase 2 | / | 0.472 | |
3gey | P34 | Poly [ADP-ribose] polymerase 15 | 2.4.2.30 | 0.472 | |
3mhp | FAD | Ferredoxin--NADP reductase, leaf isozyme, chloroplastic | 1.18.1.2 | 0.472 | |
3r6i | JMS | Aldo-keto reductase family 1 member C3 | / | 0.472 | |
3g1r | NAP | 3-oxo-5-beta-steroid 4-dehydrogenase | / | 0.471 | |
4n4t | 2GV | Tankyrase-1 | 2.4.2.30 | 0.471 | |
2a58 | RBF | 6,7-dimethyl-8-ribityllumazine synthase | 2.5.1.78 | 0.470 | |
2aq7 | TL5 | 3-oxoacyl-[acyl-carrier-protein] synthase 1 | 2.3.1.41 | 0.470 | |
2ym1 | FAD | Phenylacetone monooxygenase | 1.14.13.92 | 0.470 | |
4ey6 | GNT | Acetylcholinesterase | 3.1.1.7 | 0.469 | |
1rkw | PNT | HTH-type transcriptional regulator QacR | / | 0.468 | |
1xzq | FON | tRNA modification GTPase MnmE | 3.6.5 | 0.468 | |
2cek | N8T | Acetylcholinesterase | 3.1.1.7 | 0.468 | |
3br3 | ET | HTH-type transcriptional regulator QacR | / | 0.467 | |
1kbo | 340 | NAD(P)H dehydrogenase [quinone] 1 | 1.6.5.2 | 0.466 | |
2vt4 | P32 | Beta-1 adrenergic receptor | / | 0.466 | |
3fr4 | F8A | Fatty acid-binding protein, adipocyte | / | 0.466 | |
1a26 | CNA | Poly [ADP-ribose] polymerase 1 | 2.4.2.30 | 0.465 | |
1fap | RAP | Peptidyl-prolyl cis-trans isomerase FKBP1A | 5.2.1.8 | 0.465 | |
1fap | RAP | Serine/threonine-protein kinase mTOR | 2.7.11.1 | 0.465 | |
3imx | B84 | Glucokinase | 2.7.1.2 | 0.464 | |
1typ | NAP | Trypanothione reductase | 1.8.1.12 | 0.463 | |
3jsw | JAR | High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | / | 0.463 | |
3qgi | 33F | Genome polyprotein | 2.7.7.48 | 0.463 | |
4kdr | SAH | Ubiquinone biosynthesis O-methyltransferase | / | 0.463 | |
1tou | B1V | Fatty acid-binding protein, adipocyte | / | 0.461 | |
3o73 | O73 | Ribosyldihydronicotinamide dehydrogenase [quinone] | / | 0.461 | |
4hlm | 16S | Tankyrase-2 | 2.4.2.30 | 0.461 | |
2rc6 | FAD | Ferredoxin--NADP reductase | / | 0.460 | |
3owx | XRA | Ribosyldihydronicotinamide dehydrogenase [quinone] | / | 0.460 | |
3pz3 | PZ3 | Geranylgeranyl transferase type-2 subunit beta | 2.5.1.60 | 0.460 | |
4bfx | ZVX | Pantothenate kinase | 2.7.1.33 | 0.460 | |
1bwl | FMN | NADPH dehydrogenase 1 | 1.6.99.1 | 0.459 | |
1w19 | T1P | 6,7-dimethyl-8-ribityllumazine synthase | 2.5.1.78 | 0.459 | |
2wzy | SQX | Soluble acetylcholine receptor | / | 0.459 | |
3r8g | IZP | Aldo-keto reductase family 1 member C3 | / | 0.459 | |
1gpn | HUB | Acetylcholinesterase | 3.1.1.7 | 0.458 | |
1odc | A8B | Acetylcholinesterase | 3.1.1.7 | 0.458 | |
2vb8 | TLM | 3-oxoacyl-[acyl-carrier-protein] synthase 1 | 2.3.1.41 | 0.458 | |
4fhd | 0TT | Spore photoproduct lyase | / | 0.458 | |
4jtr | IZP | Aldo-keto reductase family 1 member C2 | / | 0.458 | |
2gev | COK | Pantothenate kinase | 2.7.1.33 | 0.457 | |
3sqx | ANP | ATP-dependent RNA helicase MSS116, mitochondrial | 3.6.4.13 | 0.457 | |
4l32 | 1VF | Tankyrase-2 | 2.4.2.30 | 0.457 | |
1yci | NDF | Hypoxia-inducible factor 1-alpha inhibitor | 1.14.11.30 | 0.456 | |
1zm4 | TAD | Exotoxin A | 2.4.2.36 | 0.456 | |
2pks | G44 | Prothrombin | 3.4.21.5 | 0.456 | |
1fnb | FAD | Ferredoxin--NADP reductase, chloroplastic | 1.18.1.2 | 0.455 | |
1t7o | 152 | Carnitine O-acetyltransferase | 2.3.1.7 | 0.455 | |
4b63 | NAP | L-ornithine N(5)-monooxygenase | / | 0.455 | |
5d7q | AR6 | NAD-dependent protein deacetylase sirtuin-2 | 3.5.1 | 0.455 | |
1gt5 | BZQ | Odorant-binding protein | / | 0.454 | |
1kyx | CRM | 6,7-dimethyl-8-ribityllumazine synthase | 2.5.1.78 | 0.454 | |
1mrq | STR | Aldo-keto reductase family 1 member C1 | / | 0.454 | |
1pw1 | HEL | D-alanyl-D-alanine carboxypeptidase | 3.4.16.4 | 0.454 | |
1usc | FMN | Monooxygenase | / | 0.454 | |
2jh5 | 895 | Prothrombin | 3.4.21.5 | 0.454 | |
2x6o | 2TC | Tetracycline repressor protein class D | / | 0.454 | |
3tpr | 5HA | Beta-secretase 1 | 3.4.23.46 | 0.454 | |
1azl | FMN | Flavodoxin | / | 0.453 | |
1u2r | SO1 | Elongation factor 2 | / | 0.453 | |
1xi2 | CB1 | Ribosyldihydronicotinamide dehydrogenase [quinone] | / | 0.453 | |
3cvk | N34 | Genome polyprotein | 2.7.7.48 | 0.453 | |
3ox2 | 79X | Ribosyldihydronicotinamide dehydrogenase [quinone] | / | 0.453 | |
4gz6 | 12V | UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit | / | 0.453 | |
4jpg | 1OX | Pyruvate kinase PKM | 2.7.1.40 | 0.453 | |
1el4 | CTZ | Obelin | / | 0.452 | |
1gpu | THD | Transketolase 1 | 2.2.1.1 | 0.452 | |
1mu6 | CDA | Prothrombin | 3.4.21.5 | 0.452 | |
2fhk | MFN | Formylmethanofuran--tetrahydromethanopterin formyltransferase | 2.3.1.101 | 0.452 | |
4hej | 14D | Thymidylate kinase | / | 0.452 | |
4zu4 | 4TG | WxcM-like protein | / | 0.452 | |
3d4s | TIM | Beta-2 adrenergic receptor | / | 0.452 | |
1opm | IYG | Peptidyl-glycine alpha-amidating monooxygenase | 1.14.17.3 | 0.451 | |
2qw8 | NAP | Eugenol synthase 1 | 1.1.1.318 | 0.451 | |
2toh | HBI | Tyrosine 3-monooxygenase | 1.14.16.2 | 0.451 | |
3c1o | NAP | Eugenol synthase | / | 0.451 | |
3hxd | BD7 | Geranylgeranyl transferase type-2 subunit beta | 2.5.1.60 | 0.451 | |
4c77 | N01 | Phenylacetone monooxygenase | 1.14.13.92 | 0.451 | |
5a4v | QUE | Glutathione S-transferase F2 | 2.5.1.18 | 0.451 | |
1ut6 | A8N | Acetylcholinesterase | 3.1.1.7 | 0.450 | |
2geu | COK | Pantothenate kinase | 2.7.1.33 | 0.450 | |
2ha6 | SCK | Acetylcholinesterase | 3.1.1.7 | 0.450 | |
3b8x | G4M | Putative pyridoxamine 5-phosphate-dependent dehydrase | / | 0.450 | |
3fhx | PLP | Pyridoxal kinase | 2.7.1.35 | 0.450 | |
3g5i | DNB | Pyrimidine-specific ribonucleoside hydrolase RihA | / | 0.450 | |
4af7 | FAD | Ferredoxin--NADP reductase, leaf isozyme, chloroplastic | 1.18.1.2 | 0.450 | |
4b4w | 9L9 | Bifunctional protein FolD | / | 0.450 | |
4fa3 | 0SL | Aldo-keto reductase family 1 member C3 | / | 0.450 | |
5cho | FAD | Flavin reductase | / | 0.450 | |
1oj4 | CDM | 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase | 2.7.1.148 | 0.449 | |
2e8h | SAH | Diphthine synthase | / | 0.449 | |
2ed5 | SAH | Diphthine synthase | / | 0.449 | |
3c3x | NAP | Eugenol synthase 1 | 1.1.1.318 | 0.449 | |
3frk | TQP | QdtB | / | 0.449 | |
3fsj | D7K | Benzoylformate decarboxylase | 4.1.1.7 | 0.449 | |
3n3z | IBM | High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | / | 0.449 | |
3uax | NOS | Purine nucleoside phosphorylase DeoD-type | / | 0.449 | |
4epl | JAI | Jasmonic acid-amido synthetase JAR1 | 6.3.2 | 0.449 | |
1gw2 | FER | Peroxidase C1A | 1.11.1.7 | 0.448 | |
1mcz | RMN | Benzoylformate decarboxylase | 4.1.1.7 | 0.448 | |
1que | FAD | Ferredoxin--NADP reductase | 1.18.1.2 | 0.448 | |
2dsh | SAH | Diphthine synthase | / | 0.448 | |
2xlp | FAD | Putative flavin-containing monooxygenase | / | 0.448 | |
4jq4 | IMN | Aldo-keto reductase family 1 member C2 | / | 0.448 | |
4ms1 | 381 | Gamma-aminobutyric acid type B receptor subunit 1 | / | 0.448 | |
1rft | PXM | Pyridoxal kinase | 2.7.1.35 | 0.447 | |
1thz | 326 | Bifunctional purine biosynthesis protein PURH | 2.1.2.3 | 0.447 | |
2aba | STR | Pentaerythritol tetranitrate reductase | / | 0.447 | |
2b8j | ADN | Class B acid phosphatase | 3.1.3.2 | 0.447 | |
3ikt | NAD | Redox-sensing transcriptional repressor Rex | / | 0.447 | |
3jqr | FAD | Ferredoxin--NADP reductase, apicoplast | / | 0.447 | |
4b5n | FMN | NAD(P)H:flavin oxidoreductase Sye4 | / | 0.447 | |
4zqc | F6F | Tryptophan synthase alpha chain | / | 0.447 | |
1g1d | FSB | Carbonic anhydrase 2 | 4.2.1.1 | 0.446 | |
1gky | 5GP | Guanylate kinase | 2.7.4.8 | 0.446 | |
1pq9 | 44B | Oxysterols receptor LXR-beta | / | 0.446 | |
1zq5 | E04 | Aldo-keto reductase family 1 member C3 | / | 0.446 | |
2dsg | SAH | Diphthine synthase | / | 0.446 | |
2uag | UMA | UDP-N-acetylmuramoylalanine--D-glutamate ligase | 6.3.2.9 | 0.446 | |
3k2f | NKX | Carbonic anhydrase 2 | 4.2.1.1 | 0.446 | |
3ox3 | 4X4 | Ribosyldihydronicotinamide dehydrogenase [quinone] | / | 0.446 | |
3w6u | NAP | 6-phosphogluconate dehydrogenase, NAD-binding protein | / | 0.446 | |
3zj7 | C1K | Strictosidine-O-beta-D-glucosidase | 3.2.1.105 | 0.446 | |
4i6h | 1C8 | Serine/threonine-protein kinase PLK2 | 2.7.11.21 | 0.446 | |
4isf | 1FX | Glucokinase | 2.7.1.2 | 0.446 | |
1po7 | TZD | Benzoylformate decarboxylase | 4.1.1.7 | 0.445 | |
1umc | TDP | 2-oxoisovalerate dehydrogenase subunit alpha | 1.2.4.4 | 0.445 | |
1umc | TDP | 2-oxoisovalerate dehydrogenase subunit beta | 1.2.4.4 | 0.445 | |
1xq0 | 4TR | Carbonic anhydrase 2 | 4.2.1.1 | 0.445 | |
2a59 | LMZ | 6,7-dimethyl-8-ribityllumazine synthase | 2.5.1.78 | 0.445 | |
2c6c | 24I | Glutamate carboxypeptidase 2 | 3.4.17.21 | 0.445 | |
2ipi | AKY | Aclacinomycin-N/aclacinomycin-A oxidase | / | 0.445 | |
3eu5 | GBO | Protein farnesyltransferase subunit beta | 2.5.1.58 | 0.445 | |
3pce | 3HP | Protocatechuate 3,4-dioxygenase alpha chain | 1.13.11.3 | 0.445 | |
3pce | 3HP | Protocatechuate 3,4-dioxygenase beta chain | 1.13.11.3 | 0.445 | |
3pm1 | ET | HTH-type transcriptional regulator QacR | / | 0.445 | |
3zj6 | VM2 | Raucaffricine-O-beta-D-glucosidase | 3.2.1.125 | 0.445 | |
1ngs | TPP | Transketolase 1 | 2.2.1.1 | 0.444 | |
2dv4 | SAH | Diphthine synthase | / | 0.444 | |
2fje | FAD | Adenylylsulfate reductase, subunit A (AprA) | / | 0.444 | |
2uuk | 897 | Prothrombin | 3.4.21.5 | 0.444 | |
2zhf | 49U | Prothrombin | 3.4.21.5 | 0.444 | |
3n3j | WWV | Carbonic anhydrase 2 | 4.2.1.1 | 0.444 | |
3vo2 | FAD | Ferredoxin--NADP reductase | / | 0.444 | |
4isg | 1FY | Glucokinase | 2.7.1.2 | 0.444 | |
4j1k | 1HG | Beta-secretase 1 | 3.4.23.46 | 0.444 | |
4je5 | PLP | Aromatic/aminoadipate aminotransferase 1 | 2.6.1.39 | 0.444 | |
5ahs | COA | Acyl-CoA dehydrogenase | / | 0.444 | |
3vw7 | VPX | Proteinase-activated receptor 1 | / | 0.444 | |
1kqu | BR4 | Phospholipase A2, membrane associated | / | 0.443 | |
1rpw | DID | HTH-type transcriptional regulator QacR | / | 0.443 | |
1uk1 | FRQ | Poly [ADP-ribose] polymerase 1 | 2.4.2.30 | 0.443 | |
2xuh | TZ4 | Acetylcholinesterase | 3.1.1.7 | 0.443 | |
3b4y | F42 | F420-dependent glucose-6-phosphate dehydrogenase | / | 0.443 | |
4cjx | 9L9 | C-1-tetrahydrofolate synthase, cytoplasmic, putative | / | 0.443 | |
4h8i | 11W | Glutamate receptor ionotropic, kainate 2 | / | 0.443 | |
4qtn | NNR | Nicotinamide riboside transporter PnuC | / | 0.443 | |
4uug | PXG | Branched-chain amino acid aminotransferase, putative | / | 0.443 | |
4xo7 | ASD | Aldo-keto reductase family 1 member C2 | / | 0.443 | |
4u16 | 3C0 | Muscarinic acetylcholine receptor M3 | / | 0.443 | |
1kw9 | BPY | Biphenyl-2,3-diol 1,2-dioxygenase | 1.13.11.39 | 0.442 | |
1t3z | CAO | Formyl-CoA:oxalate CoA-transferase | / | 0.442 | |
2wcg | MT5 | Glucosylceramidase | 3.2.1.45 | 0.442 | |
3e32 | ED2 | Protein farnesyltransferase subunit beta | 2.5.1.58 | 0.442 | |
3h3r | 14H | Collagen type IV alpha-3-binding protein | / | 0.442 | |
3hxf | BD9 | Geranylgeranyl transferase type-2 subunit beta | 2.5.1.60 | 0.442 | |
3nhj | A2Z | Ribosyldihydronicotinamide dehydrogenase [quinone] | / | 0.442 | |
3zg6 | APR | NAD-dependent protein deacetylase sirtuin-6 | 3.5.1 | 0.442 | |
1k7f | IAV | Tryptophan synthase alpha chain | / | 0.441 | |
1qoq | IGP | Tryptophan synthase alpha chain | / | 0.441 | |
1ttm | 667 | Carbonic anhydrase 2 | 4.2.1.1 | 0.441 | |
1xk9 | P34 | Exotoxin A | 2.4.2.36 | 0.441 | |
2j3q | TFL | Acetylcholinesterase | 3.1.1.7 | 0.441 | |
2uxo | TAC | HTH-type transcriptional regulator TtgR | / | 0.441 | |
3d3p | 20A | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | 3.1.4.53 | 0.441 | |
3h59 | H59 | Genome polyprotein | 2.7.7.48 | 0.441 | |
3nhp | HGZ | Ribosyldihydronicotinamide dehydrogenase [quinone] | / | 0.441 | |
4bfu | ZVU | Pantothenate kinase | 2.7.1.33 | 0.441 | |
4cf6 | CBD | NAD(P)H dehydrogenase [quinone] 1 | 1.6.5.2 | 0.441 | |
4n4v | 2GY | Tankyrase-1 | 2.4.2.30 | 0.441 | |
2cic | DUP | DUTPase | / | 0.440 | |
2egb | SAH | Diphthine synthase | / | 0.440 | |
2pzj | NAD | Putative nucleotide sugar epimerase/ dehydratase | / | 0.440 | |
3c72 | CX1 | Geranylgeranyl transferase type-2 subunit beta | 2.5.1.60 | 0.440 | |
3hmv | HBT | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | 3.1.4.53 | 0.440 | |
3nxv | D2F | Dihydrofolate reductase | 1.5.1.3 | 0.440 | |
3qwc | 98P | Prothrombin | 3.4.21.5 | 0.440 | |
3rtn | RTN | Beta-secretase 1 | 3.4.23.46 | 0.440 | |
3w2f | NAD | NADH-cytochrome b5 reductase 3 | 1.6.2.2 | 0.440 | |
3zpq | XF5 | Beta-1 adrenergic receptor | / | 0.440 | |
4dbw | 511 | Aldo-keto reductase family 1 member C3 | / | 0.440 | |
4eyw | L0R | Carnitine O-palmitoyltransferase 2, mitochondrial | 2.3.1.21 | 0.440 | |
4gi2 | NAP | Crotonyl-CoA carboxylase/reductase | / | 0.440 | |
4u0z | APC | Adenosine monophosphate-protein transferase FICD | 2.7.7.n1 | 0.440 |