scPDB - 3p5l entry

Protein Data Bank Entry:

PDB ID : 3p5l

Resolution :1.500 Å

Experimental Method : X-ray

Deposition Date : 2010-10-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.390	7.390	7.390	0.000	7.390	1

List of CHEMBLId :

CHEMBL2023729

Binding Site :

Uniprot Annotation

Name:	Carbonic anhydrase 2
ID:	CAH2_HUMAN
AC:	P00918
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	4.2.1.1

Chains:

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

Ligand binding site composition:

B-Factor:	12.388
Number of residues:	24
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.193	300.375

% Hydrophobic	% Polar
49.44	50.56
According to VolSite

Ligand :

HET Code:	IT5
Formula:	C13H14N2S2
Molecular weight:	262.394 g/mol
DrugBank ID:	-
Buried Surface Area:	53.56 %
Polar Surface area:	97.92 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
-3.99288	4.41206	13.9911

Binding mode :

What is Poseview ?

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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
N11	ND2	ASN- 67	3.5	140.51	H-Bond (Protein Donor)	false
CAJ	CG2	VAL- 121	3.92	0	Hydrophobic	false
CAL	CZ	PHE- 131	4.11	0	Hydrophobic	false
CAG	CG1	VAL- 135	4.41	0	Hydrophobic	false
CAL	CD2	LEU- 198	4.17	0	Hydrophobic	false
CAI	CD1	LEU- 198	3.58	0	Hydrophobic	false
CAK	CG2	THR- 200	4.25	0	Hydrophobic	false
CAE	CG	PRO- 202	3.97	0	Hydrophobic	false