scPDB - 3igp entry

Protein Data Bank Entry:

PDB ID : 3igp

Resolution :1.650 Å

Experimental Method : X-ray

Deposition Date : 2009-07-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

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:	9.185
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.571	357.750

% Hydrophobic	% Polar
53.77	46.23
According to VolSite

Ligand :

HET Code:	DT7
Formula:	C11H16N2O4S
Molecular weight:	272.321 g/mol
DrugBank ID:	-
Buried Surface Area:	55.02 %
Polar Surface area:	90.24 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
-4.23689	3.71089	14.4024

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
CAJ	CG2	VAL- 121	3.67	0	Hydrophobic	false
CAA	CE2	PHE- 131	4.26	0	Hydrophobic	false
CAH	CD1	LEU- 198	4.49	0	Hydrophobic	false
CAJ	CD2	LEU- 198	4.23	0	Hydrophobic	false
CAP	CD2	LEU- 198	4.45	0	Hydrophobic	false
NAD	OG1	THR- 199	2.7	157.76	H-Bond (Ligand Donor)	false
OAE	N	THR- 199	2.91	155.91	H-Bond (Protein Donor)	false
CAH	CB	THR- 200	4.48	0	Hydrophobic	false
CAQ	CG2	THR- 200	4.23	0	Hydrophobic	false
NAD	ZN	ZN- 262	2.06	0	Metal Acceptor	false