scPDB - 3ihg entry

Protein Data Bank Entry:

PDB ID : 3ihg

Resolution :2.490 Å

Experimental Method : X-ray

Deposition Date : 2009-07-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Aklavinone 12-hydroxylase RdmE
ID:	DNRF_STREF
AC:	Q54530
Organism:	Streptomyces purpurascens
Reign:	Bacteria
TaxID:	1924
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	21.306
Number of residues:	36
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	FAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.519	941.625

% Hydrophobic	% Polar
66.31	33.69
According to VolSite

Ligand :

HET Code:	VAK
Formula:	C22H18O8
Molecular weight:	410.374 g/mol
DrugBank ID:	-
Buried Surface Area:	70.7 %
Polar Surface area:	147.01 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	4
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
9.78793	34.6518	-2.1524

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
C15	CB	ALA- 47	3.83	0	Hydrophobic	false
C15	CD1	ILE- 72	3.45	0	Hydrophobic	false
C22	CE2	PHE- 79	3.78	0	Hydrophobic	false
C8	CD1	ILE- 81	4.14	0	Hydrophobic	false
C22	CD1	ILE- 81	4.38	0	Hydrophobic	false
C22	SD	MET- 102	4.21	0	Hydrophobic	false
C22	CZ3	TRP- 114	4.1	0	Hydrophobic	false
C22	CE	MET- 116	3.95	0	Hydrophobic	false
C2	CE	MET- 202	3.53	0	Hydrophobic	false
C4	CE	MET- 202	4.16	0	Hydrophobic	false
C15	CE3	TRP- 222	3.73	0	Hydrophobic	false
C18	CZ2	TRP- 222	3.31	0	Hydrophobic	false
O20	NE1	TRP- 222	3.35	138.26	H-Bond (Protein Donor)	false
C4	CG2	THR- 233	4.13	0	Hydrophobic	false
C3	CG	PRO- 315	3.36	0	Hydrophobic	false
C1	CB	PRO- 315	3.6	0	Hydrophobic	false
C4	CG2	THR- 316	4.35	0	Hydrophobic	false
O21	N	GLY- 317	3.23	164.82	H-Bond (Protein Donor)	false
O18	N3	FAD- 536	2.95	166.03	H-Bond (Protein Donor)	false
O23	O	HOH- 641	2.6	167.6	H-Bond (Ligand Donor)	false