scPDB - 4kap entry

Protein Data Bank Entry:

PDB ID : 4kap

Resolution :1.450 Å

Experimental Method : X-ray

Deposition Date : 2013-04-22

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:	9.359
Number of residues:	27
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.603	347.625

% Hydrophobic	% Polar
49.51	50.49
According to VolSite

Ligand :

HET Code:	1QV
Formula:	C7H2F4N2O2S2
Molecular weight:	286.227 g/mol
DrugBank ID:	-
Buried Surface Area:	64.6 %
Polar Surface area:	109.66 Å2

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

Mass center Coordinates

X	Y	Z
16.6178	40.2531	15.1

Binding mode :

What is Poseview ?

2D View
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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
F03	CG	GLN- 92	4.4	0	Hydrophobic	false
F03	CG1	VAL- 121	3.95	0	Hydrophobic	false
S02	CG2	VAL- 121	3.38	0	Hydrophobic	false
F02	CD2	PHE- 131	4.09	0	Hydrophobic	false
F03	CZ	PHE- 131	3.22	0	Hydrophobic	false
C02	CZ	PHE- 131	3.46	0	Hydrophobic	false
C04	CD2	LEU- 198	4.02	0	Hydrophobic	false
F04	CB	LEU- 198	3.57	0	Hydrophobic	false
C06	CD1	LEU- 198	3.32	0	Hydrophobic	false
N02	OG1	THR- 199	2.59	165.81	H-Bond (Ligand Donor)	false
O02	N	THR- 199	3.06	157.79	H-Bond (Protein Donor)	false
F04	CB	THR- 200	4.31	0	Hydrophobic	false
F01	CG	PRO- 202	4.3	0	Hydrophobic	false
N02	ZN	ZN- 301	2.22	0	Metal Acceptor	false
O01	ZN	ZN- 301	2.21	0	Metal Acceptor	false