Logo scPDB

sc-PDB

An Annotated Database of Druggable Binding Sites from the Protein DataBank

Logo CNRS Logo Unistra
Protein Data Bank Entry:

4bii

1.950 Å

X-ray

2013-04-10

Interactomes:
Molecular Function:
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
D100 %


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

LigandabilityVolume (Å3)
1.7301019.250

% Hydrophobic% Polar
58.9441.06
According to VolSite

Ligand :
4bii_1 Structure
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

XYZ
34.18065.5021827.3915


Binding mode :
What is Poseview ?
  • 2D View
  • 3D View
Binding mode
BioSolveIT 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
BioSolveIT


LigandProteinInteraction
AtomAtomResidueDistance
(Å)
Angle (°)Type
CAKCG2ILE- 214.20Hydrophobic
CALCBSER- 944.330Hydrophobic
CABCEMET- 1034.170Hydrophobic
CAACEMET- 1034.310Hydrophobic
CG2CEMET- 1033.490Hydrophobic
CALCBMET- 1473.570Hydrophobic
CASCD1PHE- 1493.750Hydrophobic
CBKCE1PHE- 1493.820Hydrophobic
CBJCE2PHE- 1494.040Hydrophobic
CADCZPHE- 1493.840Hydrophobic
CAACBALA- 1573.710Hydrophobic
CG2CE1TYR- 1584.360Hydrophobic
CBJCE1TYR- 1584.240Hydrophobic
CAACD1TYR- 1584.010Hydrophobic
OOHTYR- 1582.68141.84H-Bond
(Protein Donor)
CG2CGMET- 1613.970Hydrophobic
OAINZLYS- 1652.68151.59H-Bond
(Protein Donor)
CBFCBALA- 1914.480Hydrophobic
CBKCBPRO- 1934.320Hydrophobic
CADCBPRO- 1934.460Hydrophobic
CAOCBILE- 1944.070Hydrophobic
CBFCG1ILE- 1944.450Hydrophobic
OAJNILE- 1943.14159.15H-Bond
(Protein Donor)
CADCEMET- 1993.830Hydrophobic
CARCG1ILE- 2154.260Hydrophobic
CADCD1LEU- 2184.220Hydrophobic