scPDB - 5coq entry

Protein Data Bank Entry:

PDB ID : 5coq

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2015-07-20

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
A	100 %

Ligand binding site composition:

B-Factor:	43.480
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.740	580.500

% Hydrophobic	% Polar
73.26	26.74
According to VolSite

Ligand :

HET Code:	TCU
Formula:	C19H24O2
Molecular weight:	284.393 g/mol
DrugBank ID:	-
Buried Surface Area:	81.06 %
Polar Surface area:	29.46 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
39.1592	-4.42924	16.3073

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
C11	CB	MET- 98	4.02	0	Hydrophobic	false
C11	SD	MET- 103	3.95	0	Hydrophobic	false
C10	CE	MET- 103	3.33	0	Hydrophobic	false
C1	CB	PHE- 149	4.11	0	Hydrophobic	false
C16	CE1	PHE- 149	3.93	0	Hydrophobic	false
C17	CE2	PHE- 149	3.63	0	Hydrophobic	false
C18	CZ	PHE- 149	3.84	0	Hydrophobic	false
C20	CE2	PHE- 149	4.47	0	Hydrophobic	false
C20	SD	MET- 155	4.08	0	Hydrophobic	false
C21	CB	ALA- 157	3.71	0	Hydrophobic	false
O17	OH	TYR- 158	2.55	163.73	H-Bond (Protein Donor)	false
C17	CD1	TYR- 158	4.26	0	Hydrophobic	false
C20	CB	TYR- 158	4.01	0	Hydrophobic	false
C11	SD	MET- 161	3.94	0	Hydrophobic	false
C10	CG	MET- 161	3.75	0	Hydrophobic	false
C12	CE	MET- 161	3.9	0	Hydrophobic	false
C16	CB	PRO- 193	4.39	0	Hydrophobic	false
C14	CB	ALA- 198	3.46	0	Hydrophobic	false
C4	CB	ALA- 198	4.29	0	Hydrophobic	false
C13	CB	ALA- 198	3.48	0	Hydrophobic	false
C16	SD	MET- 199	4.42	0	Hydrophobic	false
C3	CB	MET- 199	3.69	0	Hydrophobic	false
C17	CD1	ILE- 202	4.13	0	Hydrophobic	false
C19	CD1	ILE- 202	4.32	0	Hydrophobic	false
C9	CD1	ILE- 202	4.08	0	Hydrophobic	false
C3	CD1	ILE- 202	3.8	0	Hydrophobic	false
C19	CG2	ILE- 215	4.11	0	Hydrophobic	false
C21	CG1	ILE- 215	3.94	0	Hydrophobic	false
C18	CD2	LEU- 218	3.9	0	Hydrophobic	false
C21	CD1	LEU- 218	4.26	0	Hydrophobic	false
O17	O2D	NAD- 300	2.57	123.13	H-Bond (Ligand Donor)	false
C16	C4N	NAD- 300	4.15	0	Hydrophobic	false
C5	C2D	NAD- 300	3.88	0	Hydrophobic	false
C14	C2D	NAD- 300	3.7	0	Hydrophobic	false