scPDB - 3oim entry

Protein Data Bank Entry:

PDB ID : 3oim

Resolution :1.450 Å

Experimental Method : X-ray

Deposition Date : 2010-08-19

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:	14.248
Number of residues:	26
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.617	384.750

% Hydrophobic	% Polar
53.51	46.49
According to VolSite

Ligand :

HET Code:	VZ5
Formula:	C20H29NO4S
Molecular weight:	379.514 g/mol
DrugBank ID:	-
Buried Surface Area:	56.28 %
Polar Surface area:	98 Å2

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

Mass center Coordinates

X	Y	Z
-2.68331	5.27681	14.1964

Binding mode :

What is Poseview ?

2D View
3D View

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
C19	CG2	VAL- 121	3.52	0	Hydrophobic	false
C20	CG1	VAL- 121	3.52	0	Hydrophobic	false
C12	CE2	PHE- 131	3.44	0	Hydrophobic	false
C18	CG2	VAL- 135	4.23	0	Hydrophobic	false
C11	CG1	VAL- 135	4.15	0	Hydrophobic	false
C20	CD1	LEU- 141	3.63	0	Hydrophobic	false
C20	CG2	VAL- 143	4.17	0	Hydrophobic	false
C9	CD1	LEU- 198	4.42	0	Hydrophobic	false
C5	CD1	LEU- 198	4	0	Hydrophobic	false
C5	CD1	LEU- 198	4	0	Hydrophobic	false
C20	CD2	LEU- 198	3.58	0	Hydrophobic	false
N1	OG1	THR- 199	2.8	133.3	H-Bond (Ligand Donor)	false
O1	N	THR- 199	2.96	157.92	H-Bond (Protein Donor)	false
C1	CG2	THR- 200	4.45	0	Hydrophobic	false
C15	CG	PRO- 202	4.2	0	Hydrophobic	false
C18	CG	PRO- 202	3.81	0	Hydrophobic	false
C18	CD1	LEU- 204	4	0	Hydrophobic	false
N1	ZN	ZN- 262	1.97	0	Metal Acceptor	false