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sc-PDB

An Annotated Database of Druggable Binding Sites from the Protein DataBank

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PDB Description
Binding Site
Binding Site Similarity
Cavity Similarity
Ligand
Binding Mode
Binding Mode Similarity
Protein Data Bank Entry:

2cib

1.500 Å

X-ray

2006-03-17

Activity from ChEMBL: What is pChEMBL ?
MinMeanMedianStandard DeviationMaxCount
pChEMBL:5.3005.3005.3000.0005.3001
List of CHEMBLId :

CHEMBL489925


Interactomes:
Interactome scPDB Proteins-Proteins
Interactome scPDB Proteins-Ligands
Interactome scPDB Ligands-Proteins
Molecular Function:
Binding Site :

Uniprot Annotation

Name:Lanosterol 14-alpha demethylase
ID:CP51_MYCTU
AC:P9WPP9
Organism:Mycobacterium tuberculosis
Reign:Bacteria
TaxID:83332
EC Number:1.14.13.70

Chains:

Chain Name:Percentage of Residues
within binding site
A100 %

Ligand binding site composition:

B-Factor:19.819
Number of residues:28
Including
Standard Amino Acids: 25
Non Standard Amino Acids: 1
Water Molecules: 2
Cofactors:
Metals:

Cavity properties

LigandabilityVolume (Å3)
1.455843.750

% Hydrophobic% Polar
56.8043.20
According to VolSite

Ligand :
2cib_1 Structure
HET Code: CM6
Formula: C19H15N5O3S2
Molecular weight: 425.484 g/mol
DrugBank ID: DB07568
Buried Surface Area:60.58 %
Polar Surface area: 150.56 Å2
Number of
H-Bond Acceptors: 6
H-Bond Donors: 2
Rings: 4
Aromatic rings: 4
Anionic atoms: 0
Cationic atoms: 0
Rule of Five Violation: 0
Rotatable Bonds: 6

Mass center Coordinates

XYZ
-16.8897-2.1873869.3244


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
C19CE1TYR- 763.490Hydrophobic
C3CBALA- 2563.710Hydrophobic
C3CG2THR- 2603.970Hydrophobic
C3CD1LEU- 3214.010Hydrophobic
C6CD1LEU- 3213.620Hydrophobic
C16CD2LEU- 32140Hydrophobic
C18CEMET- 4334.460Hydrophobic
C17CBMET- 4334.120Hydrophobic
C16CG2VAL- 4344.030Hydrophobic
N1OHOH- 23582.62166.6H-Bond
(Ligand Donor)