scPDB - 3m40 entry

Protein Data Bank Entry:

PDB ID : 3m40

Resolution :1.600 Å

Experimental Method : X-ray

Deposition Date : 2010-03-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.770	6.910	6.910	0.140	7.050	2

List of CHEMBLId :

CHEMBL1233722

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:	7.608
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.338	297.000

% Hydrophobic	% Polar
51.14	48.86
According to VolSite

Ligand :

HET Code:	J45
Formula:	C10H8ClN5O4S
Molecular weight:	329.720 g/mol
DrugBank ID:	-
Buried Surface Area:	50.75 %
Polar Surface area:	152.16 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
-4.72724	4.85971	14.0135

Binding mode :

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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
N3	NE2	GLN- 92	3.11	155.46	H-Bond (Protein Donor)	false
C12	CG2	VAL- 121	3.76	0	Hydrophobic	false
C13	CG1	VAL- 121	4.32	0	Hydrophobic	false
CL21	CE2	PHE- 131	4.05	0	Hydrophobic	false
C10	CB	LEU- 198	3.81	0	Hydrophobic	false
C11	CD2	LEU- 198	3.96	0	Hydrophobic	false
C8	CD2	LEU- 198	3.97	0	Hydrophobic	false
O15	N	THR- 199	2.83	152.12	H-Bond (Protein Donor)	false
N17	OG1	THR- 199	2.73	165.25	H-Bond (Ligand Donor)	false
C10	CB	THR- 200	4.44	0	Hydrophobic	false
N17	ZN	ZN- 262	2.01	0	Metal Acceptor	false