scPDB - 3f7b entry

Protein Data Bank Entry:

PDB ID : 3f7b

Resolution :2.050 Å

Experimental Method : X-ray

Deposition Date : 2008-11-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Carbonic anhydrase 4
ID:	CAH4_HUMAN
AC:	P22748
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	4.2.1.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	9 %
B	91 %

Ligand binding site composition:

B-Factor:	26.176
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.708	594.000

% Hydrophobic	% Polar
44.32	55.68
According to VolSite

Ligand :

HET Code:	AG5
Formula:	C20H19N3O3S2
Molecular weight:	413.513 g/mol
DrugBank ID:	-
Buried Surface Area:	68.98 %
Polar Surface area:	135.82 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-39.9487	-33.6518	-2.34293

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
C17	CZ2	TRP- 5	4.41	0	Hydrophobic	false
C28	CB	HIS- 64	3.32	0	Hydrophobic	false
C26	CB	SER- 65	3.44	0	Hydrophobic	false
C22	CG	LYS- 91	3.79	0	Hydrophobic	false
C23	CB	LYS- 91	4.44	0	Hydrophobic	false
O14	NE2	GLN- 92	3.11	156.08	H-Bond (Protein Donor)	false
C23	CG	GLN- 92	4.44	0	Hydrophobic	false
C25	CB	HIS- 94	4.19	0	Hydrophobic	false
C2	CG2	VAL- 121	4.27	0	Hydrophobic	false
C22	CG1	VAL- 121	3.87	0	Hydrophobic	false
C20	CD1	ILE- 141	3.37	0	Hydrophobic	false
C2	CD2	LEU- 198	4.04	0	Hydrophobic	false
C19	CD2	LEU- 198	4.27	0	Hydrophobic	false
O11	N	THR- 199	2.86	150.92	H-Bond (Protein Donor)	false
N9	OG1	THR- 199	2.79	165.14	H-Bond (Ligand Donor)	false
N15	OG1	THR- 200	2.89	159.71	H-Bond (Ligand Donor)	false
C7	CG2	THR- 200	4.25	0	Hydrophobic	false
C28	CG2	THR- 200	3.62	0	Hydrophobic	false
C27	CG2	THR- 200	3.69	0	Hydrophobic	false
N9	ZN	ZN- 301	1.97	0	Metal Acceptor	false