scPDB - 1i91 entry

Protein Data Bank Entry:

PDB ID : 1i91

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2001-03-16

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:	13.037
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)
0.683	405.000

% Hydrophobic	% Polar
47.50	52.50
According to VolSite

Ligand :

HET Code:	INQ
Formula:	C17H20N3O6S3
Molecular weight:	458.552 g/mol
DrugBank ID:	DB03262
Buried Surface Area:	50.84 %
Polar Surface area:	176.44 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
-4.64086	4.97597	13.747

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
C26	CG	GLN- 92	4.32	0	Hydrophobic	false
S08	CG2	VAL- 121	3.75	0	Hydrophobic	false
C17	CE2	PHE- 131	4.32	0	Hydrophobic	false
C19	CE2	PHE- 131	4.07	0	Hydrophobic	false
C19	CG1	VAL- 135	4.09	0	Hydrophobic	false
S08	CD2	LEU- 198	3.71	0	Hydrophobic	false
C19	CD1	LEU- 198	4.31	0	Hydrophobic	false
N03	OG1	THR- 199	3.13	178.4	H-Bond (Ligand Donor)	false
O29	N	THR- 199	2.92	164.22	H-Bond (Protein Donor)	false
C19	CD1	LEU- 204	4.48	0	Hydrophobic	false
N03	ZN	ZN- 262	1.81	0	Metal Acceptor	false