scPDB - 4k9v entry

Protein Data Bank Entry:

PDB ID : 4k9v

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2013-04-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cytochrome P450 3A4
ID:	CP3A4_HUMAN
AC:	P08684
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	58.343
Number of residues:	36
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.788	1788.750

% Hydrophobic	% Polar
54.53	45.47
According to VolSite

Ligand :

HET Code:	6AW
Formula:	C25H40N6O5S2
Molecular weight:	568.752 g/mol
DrugBank ID:	-
Buried Surface Area:	62.7 %
Polar Surface area:	202.26 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	4
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	16

Mass center Coordinates

X	Y	Z
16.4253	33.9702	-11.271

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
C27	CZ	TYR- 53	4.1	0	Hydrophobic	false
C27	CE2	PHE- 57	3.66	0	Hydrophobic	false
C05	CD	ARG- 105	4.13	0	Hydrophobic	false
C20	CG	ARG- 106	4.31	0	Hydrophobic	false
C01	CZ	PHE- 108	3.55	0	Hydrophobic	false
O31	OG	SER- 119	3.07	160.26	H-Bond (Protein Donor)	false
C01	CD1	PHE- 213	3.74	0	Hydrophobic	false
C02	CE2	PHE- 215	3.98	0	Hydrophobic	false
C19	CE2	PHE- 215	3.56	0	Hydrophobic	false
S23	CB	PHE- 215	3.99	0	Hydrophobic	false
C26	CG2	THR- 224	3.96	0	Hydrophobic	false
C01	CZ	PHE- 241	4.24	0	Hydrophobic	false
C33	CD2	PHE- 304	4.01	0	Hydrophobic	false
C01	CE2	PHE- 304	3.33	0	Hydrophobic	false
C33	CB	ALA- 305	3.27	0	Hydrophobic	false
S38	CB	ALA- 305	4.26	0	Hydrophobic	false
S38	CG2	THR- 309	3.76	0	Hydrophobic	false
C08	CB	ALA- 370	3.8	0	Hydrophobic	false