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sc-PDB

An Annotated Database of Druggable Binding Sites from the Protein DataBank

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Protein Data Bank Entry:

4flp

2.230 Å

X-ray

2012-06-15

Activity from ChEMBL: What is pChEMBL ?
MinMeanMedianStandard DeviationMaxCount
pChEMBL:6.7206.7206.7200.0006.7201

List of CHEMBLId :

CHEMBL1957266


Interactomes:
Molecular Function:
Binding Site :

Uniprot Annotation

Name:Bromodomain testis-specific protein
ID:BRDT_HUMAN
AC:Q58F21
Organism:Homo sapiens
Reign:Eukaryota
TaxID:9606
EC Number:/


Chains:

Chain Name:Percentage of Residues
within binding site
B100 %


Ligand binding site composition:

B-Factor:46.021
Number of residues:21
Including
Standard Amino Acids: 20
Non Standard Amino Acids: 0
Water Molecules: 1
Cofactors:
Metals:

Cavity properties

LigandabilityVolume (Å3)
1.242459.000

% Hydrophobic% Polar
62.5037.50
According to VolSite

Ligand :
4flp_2 Structure
HET Code: JQ1
Formula: C23H26ClN4O2S
Molecular weight: 457.996 g/mol
DrugBank ID: -
Buried Surface Area:42.55 %
Polar Surface area: 99.46 Å2
Number of
H-Bond Acceptors: 4
H-Bond Donors: 1
Rings: 4
Aromatic rings: 3
Anionic atoms: 0
Cationic atoms: 1
Rule of Five Violation: 1
Rotatable Bonds: 5

Mass center Coordinates

XYZ
12.74077.66919-52.5894


Binding mode :
What is Poseview ?
  • 2D View
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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
CABCZ3TRP- 503.790Hydrophobic
CACCH2TRP- 503.460Hydrophobic
CAACBPRO- 514.450Hydrophobic
SARCBPRO- 513.940Hydrophobic
CAKCGPRO- 513.70Hydrophobic
CAACE1PHE- 523.720Hydrophobic
CAACG2VAL- 563.660Hydrophobic
CABCD1LEU- 614.160Hydrophobic
CACCD2LEU- 614.10Hydrophobic
CAECBLEU- 613.870Hydrophobic
CAFCD2LEU- 614.250Hydrophobic
SARCD1LEU- 613.910Hydrophobic
CAECD2LEU- 633.520Hydrophobic
CAMCD2LEU- 634.20Hydrophobic
NAPND2ASN- 1093.23156.46H-Bond
(Protein Donor)
CLAHCBASP- 1143.440Hydrophobic
CAACG1ILE- 1154.260Hydrophobic
CALCBILE- 1153.980Hydrophobic
CAKCD1ILE- 1153.360Hydrophobic
CAISDMET- 1183.750Hydrophobic