scPDB - 3b4f entry

Protein Data Bank Entry:

PDB ID : 3b4f

Resolution :1.890 Å

Experimental Method : X-ray

Deposition Date : 2007-10-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	8.140	8.140	8.140	0.000	8.140	2

List of CHEMBLId :

CHEMBL262628

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:	8.240
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.555	405.000

% Hydrophobic	% Polar
48.33	51.67
According to VolSite

Ligand :

HET Code:	TUO
Formula:	C15H14N4O3S
Molecular weight:	330.362 g/mol
DrugBank ID:	DB08659
Buried Surface Area:	65.39 %
Polar Surface area:	139.44 Å2

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

Mass center Coordinates

X	Y	Z
-4.51735	2.4517	13.1848

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
CAB	CB	HIS- 64	3.59	0	Hydrophobic	false
CAC	CB	ALA- 65	3.86	0	Hydrophobic	false
CAU	CG1	VAL- 121	3.96	0	Hydrophobic	false
CAT	CG2	VAL- 121	3.85	0	Hydrophobic	false
CAT	CD2	LEU- 198	3.75	0	Hydrophobic	false
OAS	N	THR- 199	2.7	162.46	H-Bond (Protein Donor)	false
NAI	OG1	THR- 199	2.99	162.05	H-Bond (Ligand Donor)	false
CAL	CG2	THR- 200	4.31	0	Hydrophobic	false
CAB	CG2	THR- 200	3.74	0	Hydrophobic	false
NAI	ZN	ZN- 262	1.98	0	Metal Acceptor	false