scPDB - 4itp entry

Protein Data Bank Entry:

PDB ID : 4itp

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2013-01-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.270	7.270	7.270	0.000	7.270	2

List of CHEMBLId :

CHEMBL574783

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:	16.676
Number of residues:	27
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.280	344.250

% Hydrophobic	% Polar
48.04	51.96
According to VolSite

Ligand :

HET Code:	1GD
Formula:	C15H16N2O3S
Molecular weight:	304.364 g/mol
DrugBank ID:	-
Buried Surface Area:	50.87 %
Polar Surface area:	97.63 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
17.8411	5.58414	14.5185

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
C6	CG2	VAL- 121	3.96	0	Hydrophobic	false
C7	CG1	VAL- 121	4.47	0	Hydrophobic	false
C16	CG2	VAL- 135	3.88	0	Hydrophobic	false
C6	CD1	LEU- 198	4.03	0	Hydrophobic	false
C20	CG	LEU- 198	3.63	0	Hydrophobic	false
N1	OG1	THR- 199	2.79	168.39	H-Bond (Ligand Donor)	false
O3	N	THR- 199	2.96	155.05	H-Bond (Protein Donor)	false
C21	CG2	THR- 200	4.3	0	Hydrophobic	false
C13	CG	PRO- 202	4.07	0	Hydrophobic	false
N1	ZN	ZN- 302	1.99	0	Metal Acceptor	false