scPDB - 2weh entry

Protein Data Bank Entry:

PDB ID : 2weh

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2009-03-31

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:	6.300
Number of residues:	24
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.487	378.000

% Hydrophobic	% Polar
48.21	51.79
According to VolSite

Ligand :

HET Code:	FB1
Formula:	C6H6ClNO2S
Molecular weight:	191.635 g/mol
DrugBank ID:	-
Buried Surface Area:	68.95 %
Polar Surface area:	68.54 Å2

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

Mass center Coordinates

X	Y	Z
15.5185	4.08409	16.0142

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
CL1	CG1	VAL- 121	3.72	0	Hydrophobic	false
C6	CG2	VAL- 121	4.16	0	Hydrophobic	false
C5	CG1	VAL- 121	4.16	0	Hydrophobic	false
CL1	CD1	LEU- 141	3.6	0	Hydrophobic	false
C5	CD1	LEU- 141	4.41	0	Hydrophobic	false
CL1	CG2	VAL- 143	3.34	0	Hydrophobic	false
CL1	CD1	LEU- 198	3.86	0	Hydrophobic	false
C5	CG	LEU- 198	3.95	0	Hydrophobic	false
C6	CG	LEU- 198	3.89	0	Hydrophobic	false
N	OG1	THR- 199	2.91	169.42	H-Bond (Ligand Donor)	false
O1	N	THR- 199	3.12	149.06	H-Bond (Protein Donor)	false
N	ZN	ZN- 1262	1.87	0	Metal Acceptor	false