scPDB - 3ni5 entry

Protein Data Bank Entry:

PDB ID : 3ni5

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2010-06-15

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.550	7.550	7.550	0.000	7.550	1

List of CHEMBLId :

CHEMBL1738778

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:	16.218
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)
0.383	330.750

% Hydrophobic	% Polar
47.96	52.04
According to VolSite

Ligand :

HET Code:	C1H
Formula:	C13H15N5O9S3
Molecular weight:	481.481 g/mol
DrugBank ID:	-
Buried Surface Area:	42.01 %
Polar Surface area:	258.45 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	2
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
-3.2559	6.3626	12.8886

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
CAV	CD1	ILE- 91	3.77	0	Hydrophobic	false
CAW	CG	GLN- 92	3.69	0	Hydrophobic	false
SAY	CG2	VAL- 121	4.09	0	Hydrophobic	false
SAY	CD2	LEU- 198	3.47	0	Hydrophobic	false
OAT	N	THR- 199	2.84	149.79	H-Bond (Protein Donor)	false
NBB	OG1	THR- 199	3.16	150.59	H-Bond (Ligand Donor)	false
NAS	OG1	THR- 200	2.69	147.04	H-Bond (Protein Donor)	false
CAF	CG	PRO- 202	3.53	0	Hydrophobic	false
NBB	ZN	ZN- 262	1.86	0	Metal Acceptor	false