scPDB - 4b7d entry

Protein Data Bank Entry:

PDB ID : 4b7d

Resolution :1.890 Å

Experimental Method : X-ray

Deposition Date : 2012-08-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cytochrome P450 monooxygenase PikC
ID:	PIKC_STRVZ
AC:	O87605
Organism:	Streptomyces venezuelae
Reign:	Bacteria
TaxID:	54571
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	27.660
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.829	1751.625

% Hydrophobic	% Polar
53.76	46.24
According to VolSite

Ligand :

HET Code:	QLE
Formula:	C22H38NO5
Molecular weight:	396.541 g/mol
DrugBank ID:	-
Buried Surface Area:	62.63 %
Polar Surface area:	74.11 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	1
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-4.30361	-3.98757	6.29021

Binding mode :

What is Poseview ?

2D View
3D View

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
C10	CD2	LEU- 93	4.07	0	Hydrophobic	false
C6	CD2	LEU- 93	3.49	0	Hydrophobic	false
N	OE1	GLU- 94	3.04	124.28	H-Bond (Ligand Donor)	false
N	OE2	GLU- 94	2.88	168.17	H-Bond (Ligand Donor)	false
N	OE1	GLU- 94	3.04	0	Ionic (Ligand Cationic)	false
N	OE2	GLU- 94	2.88	0	Ionic (Ligand Cationic)	false
C10	CG	GLU- 94	4.44	0	Hydrophobic	false
C18	CE1	PHE- 178	4.21	0	Hydrophobic	false
C18	CG2	VAL- 179	3.89	0	Hydrophobic	false
O4	NE2	HIS- 238	2.75	147.55	H-Bond (Protein Donor)	false
C7	CG1	ILE- 239	3.56	0	Hydrophobic	false
C10	CD1	ILE- 239	3.35	0	Hydrophobic	false
C18	CG1	VAL- 242	3.76	0	Hydrophobic	false
C5	CB	ALA- 243	3.96	0	Hydrophobic	false
C6	CB	ALA- 243	3.67	0	Hydrophobic	false
C3	CG2	THR- 247	3.97	0	Hydrophobic	false
C4	CG2	VAL- 290	4.19	0	Hydrophobic	false
C4	CG2	THR- 294	3.75	0	Hydrophobic	false
C9	CG2	THR- 294	4.11	0	Hydrophobic	false
C21	CB	MET- 394	3.69	0	Hydrophobic	false
C20	CE	MET- 394	3.91	0	Hydrophobic	false
C21	CG1	ILE- 395	4.11	0	Hydrophobic	false