scPDB - 2pr2 entry

Protein Data Bank Entry:

PDB ID : 2pr2

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2007-05-03

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:	36.984
Number of residues:	50
Including
Standard Amino Acids:	47
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.406	1093.500

% Hydrophobic	% Polar
55.56	44.44
According to VolSite

Ligand :

HET Code:	DG1
Formula:	C27H29N8O18P3
Molecular weight:	846.483 g/mol
DrugBank ID:	-
Buried Surface Area:	66.33 %
Polar Surface area:	434.86 Å2

Number of
H-Bond Acceptors:	24
H-Bond Donors:	5
Rings:	6
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	15

Mass center Coordinates

X	Y	Z
3.95446	-33.4675	13.2917

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
CBS	CG2	ILE- 16	4.14	0	Hydrophobic	false
C1'	CD1	ILE- 21	4.36	0	Hydrophobic	false
C5'	CD1	ILE- 21	3.76	0	Hydrophobic	false
OAM	N	ILE- 21	3.36	160.98	H-Bond (Protein Donor)	false
CBY	CD2	PHE- 41	4.19	0	Hydrophobic	false
DuAr	DuAr	PHE- 41	3.84	0	Aromatic Face/Face	false
N6	OD1	ASP- 64	3.16	140.74	H-Bond (Ligand Donor)	false
N1	N	VAL- 65	3.14	159.96	H-Bond (Protein Donor)	false
CBY	CG2	ILE- 95	4.45	0	Hydrophobic	false
C1'	CB	MET- 147	3.57	0	Hydrophobic	false
C4'	CB	MET- 147	3.58	0	Hydrophobic	false
CBT	CB	PHE- 149	4.41	0	Hydrophobic	false
CAT	CD1	PHE- 149	3.31	0	Hydrophobic	false
CBN	CB	PHE- 149	3.57	0	Hydrophobic	false
O2'	NZ	LYS- 165	2.88	150.91	H-Bond (Protein Donor)	false
O3'	NZ	LYS- 165	3.14	137.01	H-Bond (Protein Donor)	false
CBT	CB	ALA- 191	4.43	0	Hydrophobic	false
CAU	CB	PRO- 193	4.32	0	Hydrophobic	false
OAC	N	ILE- 194	2.76	152.29	H-Bond (Protein Donor)	false
OAM	O	HOH- 301	2.84	179.96	H-Bond (Protein Donor)	false
O3'	O	HOH- 318	3.07	124.86	H-Bond (Ligand Donor)	false