scPDB - 4k9u entry

Protein Data Bank Entry:

PDB ID : 4k9u

Resolution :2.850 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:	94.868
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.000	1674.000

% Hydrophobic	% Polar
51.81	48.19
According to VolSite

Ligand :

HET Code:	5AW
Formula:	C25H40N6O4S2
Molecular weight:	552.753 g/mol
DrugBank ID:	-
Buried Surface Area:	35.95 %
Polar Surface area:	182.03 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	14

Mass center Coordinates

X	Y	Z
27.749	30.3815	10.9622

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	CB	SER- 119	3.64	0	Hydrophobic	false
S37	CA	LEU- 216	4.13	0	Hydrophobic	false
C02	CA	LEU- 216	4.45	0	Hydrophobic	false
C02	CB	ASP- 217	3.54	0	Hydrophobic	false
C03	CB	PHE- 220	4.25	0	Hydrophobic	false
C22	CE2	PHE- 241	4.21	0	Hydrophobic	false
C22	CD1	ILE- 301	4.3	0	Hydrophobic	false
C19	CZ	PHE- 304	3.26	0	Hydrophobic	false
C18	CD1	PHE- 304	3.4	0	Hydrophobic	false
C34	CE1	PHE- 304	3.69	0	Hydrophobic	false
C34	CG	GLU- 308	3.42	0	Hydrophobic	false
O11	N	LEU- 482	2.61	157.06	H-Bond (Protein Donor)	false
C34	CD1	LEU- 482	3.96	0	Hydrophobic	false