scPDB - 4bii entry

Protein Data Bank Entry:

PDB ID : 4bii

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2013-04-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Enoyl-[acyl-carrier-protein] reductase [NADH]
ID:	INHA_MYCTU
AC:	P9WGR1
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	1.3.1.9

Chains:

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

Ligand binding site composition:

B-Factor:	27.954
Number of residues:	43
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.730	1019.250

% Hydrophobic	% Polar
58.94	41.06
According to VolSite

Ligand :

HET Code:	PYW
Formula:	C27H32N4O8
Molecular weight:	540.565 g/mol
DrugBank ID:	-
Buried Surface Area:	58.79 %
Polar Surface area:	177.03 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
34.1806	5.50218	27.3915

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
CAK	CG2	ILE- 21	4.2	0	Hydrophobic	false
CAL	CB	SER- 94	4.33	0	Hydrophobic	false
CAB	CE	MET- 103	4.17	0	Hydrophobic	false
CAA	CE	MET- 103	4.31	0	Hydrophobic	false
CG2	CE	MET- 103	3.49	0	Hydrophobic	false
CAL	CB	MET- 147	3.57	0	Hydrophobic	false
CAS	CD1	PHE- 149	3.75	0	Hydrophobic	false
CBK	CE1	PHE- 149	3.82	0	Hydrophobic	false
CBJ	CE2	PHE- 149	4.04	0	Hydrophobic	false
CAD	CZ	PHE- 149	3.84	0	Hydrophobic	false
CAA	CB	ALA- 157	3.71	0	Hydrophobic	false
CG2	CE1	TYR- 158	4.36	0	Hydrophobic	false
CBJ	CE1	TYR- 158	4.24	0	Hydrophobic	false
CAA	CD1	TYR- 158	4.01	0	Hydrophobic	false
O	OH	TYR- 158	2.68	141.84	H-Bond (Protein Donor)	false
CG2	CG	MET- 161	3.97	0	Hydrophobic	false
OAI	NZ	LYS- 165	2.68	151.59	H-Bond (Protein Donor)	false
CBF	CB	ALA- 191	4.48	0	Hydrophobic	false
CBK	CB	PRO- 193	4.32	0	Hydrophobic	false
CAD	CB	PRO- 193	4.46	0	Hydrophobic	false
CAO	CB	ILE- 194	4.07	0	Hydrophobic	false
CBF	CG1	ILE- 194	4.45	0	Hydrophobic	false
OAJ	N	ILE- 194	3.14	159.15	H-Bond (Protein Donor)	false
CAD	CE	MET- 199	3.83	0	Hydrophobic	false
CAR	CG1	ILE- 215	4.26	0	Hydrophobic	false
CAD	CD1	LEU- 218	4.22	0	Hydrophobic	false