scPDB - 4u0k entry

Protein Data Bank Entry:

PDB ID : 4u0k

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2014-07-11

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:	24.509
Number of residues:	30
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:	NAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.738	570.375

% Hydrophobic	% Polar
66.27	33.73
According to VolSite

Ligand :

HET Code:	744
Formula:	C18H23ClN2O2
Molecular weight:	334.840 g/mol
DrugBank ID:	DB07222
Buried Surface Area:	72.56 %
Polar Surface area:	49.41 Å2

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

Mass center Coordinates

X	Y	Z
39.0853	51.8624	60.5343

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
C2	CE	MET- 103	4.38	0	Hydrophobic	false
C16	CE	MET- 103	3.64	0	Hydrophobic	false
C23	CE1	PHE- 149	3.23	0	Hydrophobic	false
C23	SD	MET- 155	3.99	0	Hydrophobic	false
C19	SD	MET- 155	4.45	0	Hydrophobic	false
CL1	CB	ALA- 157	3.65	0	Hydrophobic	false
C18	CB	ALA- 157	3.44	0	Hydrophobic	false
O15	OH	TYR- 158	2.62	171.39	H-Bond (Protein Donor)	false
C8	CE1	TYR- 158	3.61	0	Hydrophobic	false
C20	CD1	TYR- 158	3.43	0	Hydrophobic	false
C19	CB	TYR- 158	3.43	0	Hydrophobic	false
C1	SD	MET- 161	4.44	0	Hydrophobic	false
C2	CG	MET- 161	4.39	0	Hydrophobic	false
C9	SD	MET- 199	3.3	0	Hydrophobic	false
C16	CE	MET- 199	3.96	0	Hydrophobic	false
CL1	CG2	ILE- 202	3.86	0	Hydrophobic	false
CL1	CD1	LEU- 207	4.26	0	Hydrophobic	false
C18	CG1	ILE- 215	3.46	0	Hydrophobic	false
C17	CD1	ILE- 215	3.25	0	Hydrophobic	false
C23	CD2	LEU- 218	3.41	0	Hydrophobic	false
C4	C2D	NAD- 500	3.91	0	Hydrophobic	false
C5	C5B	NAD- 500	4.02	0	Hydrophobic	false
C8	C3N	NAD- 500	3.48	0	Hydrophobic	false
O15	O2D	NAD- 500	2.74	142.46	H-Bond (Protein Donor)	false