scPDB - 3rz8 entry

Protein Data Bank Entry:

PDB ID : 3rz8

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2011-05-11

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:	8.829
Number of residues:	28
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.034	249.750

% Hydrophobic	% Polar
43.24	56.76
According to VolSite

Ligand :

HET Code:	RZ8
Formula:	C13H20N2O3S
Molecular weight:	284.375 g/mol
DrugBank ID:	-
Buried Surface Area:	55.98 %
Polar Surface area:	97.63 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	1
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
17.1635	5.06447	14.8474

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
N3S	ZN	ZN- 1	2.06	0	Metal Acceptor	false
C2	CG2	VAL- 121	3.68	0	Hydrophobic	false
C3	CG1	VAL- 121	4.11	0	Hydrophobic	false
C6'	CD2	PHE- 131	4.17	0	Hydrophobic	false
C5'	CE2	PHE- 131	3.91	0	Hydrophobic	false
C5'	CG2	VAL- 135	3.78	0	Hydrophobic	false
C6	CB	LEU- 198	3.71	0	Hydrophobic	false
C3'	CD1	LEU- 198	4.27	0	Hydrophobic	false
C4	CD2	LEU- 198	3.94	0	Hydrophobic	false
O2S	N	THR- 199	2.9	149.73	H-Bond (Protein Donor)	false
N3S	OG1	THR- 199	2.83	163.45	H-Bond (Ligand Donor)	false
C3'	CG	PRO- 202	4.05	0	Hydrophobic	false
N'	O	HOH- 299	2.99	147.09	H-Bond (Ligand Donor)	false