scPDB - 3nb5 entry

Protein Data Bank Entry:

PDB ID : 3nb5

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2010-06-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.750	7.750	7.750	0.000	7.750	1

List of CHEMBLId :

CHEMBL606453

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:	7.366
Number of residues:	28
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.409	347.625

% Hydrophobic	% Polar
50.49	49.51
According to VolSite

Ligand :

HET Code:	R21
Formula:	C16H17ClN2O4S
Molecular weight:	368.835 g/mol
DrugBank ID:	-
Buried Surface Area:	46.36 %
Polar Surface area:	117.86 Å2

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

Mass center Coordinates

X	Y	Z
17.5645	8.78883	13.8858

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
CAG	CG1	VAL- 121	4.38	0	Hydrophobic	false
CAH	CG2	VAL- 121	3.91	0	Hydrophobic	false
CL	CD2	PHE- 130	3.69	0	Hydrophobic	false
CAS	CZ	PHE- 130	4.38	0	Hydrophobic	false
CAV	CB	LEU- 197	3.92	0	Hydrophobic	false
CAH	CD2	LEU- 197	3.78	0	Hydrophobic	false
NAK	OG1	THR- 198	2.66	159.16	H-Bond (Ligand Donor)	false
OAW	N	THR- 198	2.99	153.46	H-Bond (Protein Donor)	false
CAV	CG2	THR- 199	4.34	0	Hydrophobic	false
NAK	ZN	ZN- 261	2.08	0	Metal Acceptor	false