scPDB - 2wd2 entry

Protein Data Bank Entry:

PDB ID : 2wd2

Resolution :1.490 Å

Experimental Method : X-ray

Deposition Date : 2009-03-19

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:	15.355
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.453	337.500

% Hydrophobic	% Polar
51.00	49.00
According to VolSite

Ligand :

HET Code:	MS5
Formula:	C18H23N2O5S
Molecular weight:	379.451 g/mol
DrugBank ID:	-
Buried Surface Area:	57.64 %
Polar Surface area:	100.67 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-0.948731	4.167	-18.7017

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
CAF	CG	GLU- 69	3.42	0	Hydrophobic	false
CAT	CD1	ILE- 91	3.77	0	Hydrophobic	false
CAA	CD1	ILE- 91	4.13	0	Hydrophobic	false
CAH	CG1	ILE- 91	3.69	0	Hydrophobic	false
CAL	CG	GLN- 92	4.4	0	Hydrophobic	false
CAF	CB	GLN- 92	3.8	0	Hydrophobic	false
CAG	CG	GLN- 92	3.68	0	Hydrophobic	false
CAL	CG1	VAL- 121	4.09	0	Hydrophobic	false
CAJ	CG2	VAL- 121	4.28	0	Hydrophobic	false
CAL	CZ	PHE- 131	3.65	0	Hydrophobic	false
CAA	CD2	PHE- 131	3.47	0	Hydrophobic	false
CAJ	CD2	LEU- 198	3.71	0	Hydrophobic	false
OAD	N	THR- 199	3.06	150.69	H-Bond (Protein Donor)	false
NAC	OG1	THR- 199	2.69	133.33	H-Bond (Ligand Donor)	false
CAW	CG2	THR- 200	4.35	0	Hydrophobic	false
CAB	CG2	THR- 200	3.37	0	Hydrophobic	false
OAQ	OG1	THR- 200	2.88	176.93	H-Bond (Protein Donor)	false
NAC	ZN	ZN- 1262	1.98	0	Metal Acceptor	false