scPDB - 3b7k entry

Protein Data Bank Entry:

PDB ID : 3b7k

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2007-10-31

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Acyl-coenzyme A thioesterase 12
ID:	ACO12_HUMAN
AC:	Q8WYK0
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.1.2.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	52.963
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.581	516.375

% Hydrophobic	% Polar
50.33	49.67
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	51.59 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
-14.9147	-34.2675	21.0764

Binding mode :

What is Poseview ?

2D View
3D View

Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
C6P	CG2	VAL- 52	3.5	0	Hydrophobic	false
N4P	O	THR- 53	2.92	159.73	H-Bond (Ligand Donor)	false
CDP	CB	ALA- 54	3.76	0	Hydrophobic	false
N1A	OG	SER- 55	2.78	168.15	H-Bond (Protein Donor)	false
O8A	N	SER- 82	2.92	147.02	H-Bond (Protein Donor)	false
O7A	N	THR- 83	3.06	144.51	H-Bond (Protein Donor)	false
O7A	OG1	THR- 83	2.83	167.1	H-Bond (Protein Donor)	false
O8A	N	THR- 83	2.88	142.6	H-Bond (Protein Donor)	false
O8A	OG	SER- 84	2.7	173.91	H-Bond (Protein Donor)	false
O8A	N	SER- 84	2.96	142.97	H-Bond (Protein Donor)	false
CDP	CG2	VAL- 112	4.3	0	Hydrophobic	false
CEP	CG1	VAL- 112	4.26	0	Hydrophobic	false
O2B	NH2	ARG- 144	2.84	148.17	H-Bond (Protein Donor)	false
O9A	NH2	ARG- 144	3.12	143.07	H-Bond (Protein Donor)	false
C2B	CD2	LEU- 148	4.46	0	Hydrophobic	false
S1P	CD1	ILE- 205	3.57	0	Hydrophobic	false
O4A	NZ	LYS- 234	3.3	157.98	H-Bond (Protein Donor)	false
O4A	NZ	LYS- 234	3.3	0	Ionic (Protein Cationic)	false
OAP	O	PHE- 235	2.94	152.68	H-Bond (Ligand Donor)	false
C2P	CD1	PHE- 235	3.59	0	Hydrophobic	false
S1P	CB	SER- 239	3.94	0	Hydrophobic	false
S1P	CG2	ILE- 281	3.99	0	Hydrophobic	false