scPDB - 4iwz entry

Protein Data Bank Entry:

PDB ID : 4iwz

Resolution :1.600 Å

Experimental Method : X-ray

Deposition Date : 2013-01-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.290	7.290	7.290	0.000	7.290	2

List of CHEMBLId :

CHEMBL574780

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:	17.829
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)
0.245	317.250

% Hydrophobic	% Polar
43.62	56.38
According to VolSite

Ligand :

HET Code:	1GO
Formula:	C8H8N4O3S3
Molecular weight:	304.369 g/mol
DrugBank ID:	-
Buried Surface Area:	61.51 %
Polar Surface area:	179.9 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
15.5364	4.67639	13.7167

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
O11	NE2	GLN- 92	2.82	136.64	H-Bond (Protein Donor)	false
S17	CG	GLN- 92	4.34	0	Hydrophobic	false
S18	CG2	VAL- 121	3.95	0	Hydrophobic	false
C12	CZ	PHE- 131	3.45	0	Hydrophobic	false
S18	CD2	LEU- 198	4.06	0	Hydrophobic	false
N01	OG1	THR- 199	2.79	161.14	H-Bond (Ligand Donor)	false
O03	N	THR- 199	2.98	156.1	H-Bond (Protein Donor)	false
N06	OG1	THR- 200	2.97	140.41	H-Bond (Protein Donor)	false
N01	ZN	ZN- 302	1.93	0	Metal Acceptor	false