scPDB - 3fnf entry

Protein Data Bank Entry:

PDB ID : 3fnf

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2008-12-24

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
B	100 %

Ligand binding site composition:

B-Factor:	42.895
Number of residues:	29
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.137	904.500

% Hydrophobic	% Polar
57.84	42.16
According to VolSite

Ligand :

HET Code:	JPM
Formula:	C19H14Cl2O2
Molecular weight:	345.219 g/mol
DrugBank ID:	-
Buried Surface Area:	69.32 %
Polar Surface area:	29.46 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
8.85887	16.3642	33.1824

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
CL5	CD1	PHE- 97	4.02	0	Hydrophobic	false
CL5	CB	MET- 98	4.43	0	Hydrophobic	false
C9	CE	MET- 103	4.08	0	Hydrophobic	false
C10	SD	MET- 103	3.53	0	Hydrophobic	false
C18	CE1	PHE- 149	4.07	0	Hydrophobic	false
C1	CB	PHE- 149	4.2	0	Hydrophobic	false
C17	CE2	PHE- 149	3.26	0	Hydrophobic	false
C16	SD	MET- 155	4.33	0	Hydrophobic	false
C16	CB	TYR- 158	4.08	0	Hydrophobic	false
O2	OH	TYR- 158	2.6	129.34	H-Bond (Ligand Donor)	false
C7	CE	MET- 161	3.66	0	Hydrophobic	false
C8	CE	MET- 161	3.61	0	Hydrophobic	false
C19	CB	PRO- 193	3.83	0	Hydrophobic	false
C4	CG2	THR- 196	4.3	0	Hydrophobic	false
C4	CB	ALA- 198	3.83	0	Hydrophobic	false
C7	CB	ALA- 198	3.33	0	Hydrophobic	false
C7	CB	ALA- 198	3.33	0	Hydrophobic	false
C5	CB	SER- 200	4.15	0	Hydrophobic	false
C19	CB	SER- 200	4.39	0	Hydrophobic	false
C18	C4N	NAD- 310	4.02	0	Hydrophobic	false
CL1	C3D	NAD- 310	3.6	0	Hydrophobic	false
C3	C2D	NAD- 310	3.99	0	Hydrophobic	false
C8	C2D	NAD- 310	4.39	0	Hydrophobic	false
O2	O2D	NAD- 310	2.74	159.98	H-Bond (Protein Donor)	false
O1	O2D	NAD- 310	3.34	124.94	H-Bond (Protein Donor)	false