scPDB - 3f7u entry

Protein Data Bank Entry:

PDB ID : 3f7u

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2008-11-10

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	100 %

Ligand binding site composition:

B-Factor:	17.524
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.462	347.625

% Hydrophobic	% Polar
49.51	50.49
According to VolSite

Ligand :

HET Code:	AG4
Formula:	C16H19N3O4S2
Molecular weight:	381.470 g/mol
DrugBank ID:	-
Buried Surface Area:	61.16 %
Polar Surface area:	145.05 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
35.6838	41.6851	93.3316

Binding mode :

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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
C19	CZ2	TRP- 5	4.28	0	Hydrophobic	false
C20	CB	HIS- 64	4.27	0	Hydrophobic	false
C19	CB	HIS- 64	3.62	0	Hydrophobic	false
C20	CB	SER- 65	3.56	0	Hydrophobic	false
C24	CB	LYS- 91	4	0	Hydrophobic	false
O14	NE2	GLN- 92	2.92	143.16	H-Bond (Protein Donor)	false
C25	CG	GLN- 92	4.09	0	Hydrophobic	false
C2	CG2	VAL- 121	4.24	0	Hydrophobic	false
C24	CG1	VAL- 121	3.78	0	Hydrophobic	false
C22	CG1	ILE- 141	4.07	0	Hydrophobic	false
C2	CD2	LEU- 198	4.17	0	Hydrophobic	false
O11	N	THR- 199	2.95	153.99	H-Bond (Protein Donor)	false
N9	OG1	THR- 199	2.72	154.35	H-Bond (Ligand Donor)	false
N15	OG1	THR- 200	2.78	162.28	H-Bond (Ligand Donor)	false
C19	CG2	THR- 200	3.81	0	Hydrophobic	false
C20	CG2	THR- 200	4.21	0	Hydrophobic	false
N9	ZN	ZN- 260	2.02	0	Metal Acceptor	false