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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:

4ftm

1.900 Å

X-ray

2012-06-27

Activity from ChEMBL: What is pChEMBL ?
MinMeanMedianStandard DeviationMaxCount
pChEMBL:7.1007.1007.1000.0007.1001

List of CHEMBLId :

CHEMBL559695


Interactomes:
Molecular Function:
Binding Site :

Uniprot Annotation

Name:Serine/threonine-protein kinase Chk1
ID:CHK1_HUMAN
AC:O14757
Organism:Homo sapiens
Reign:Eukaryota
TaxID:9606
EC Number:2.7.11.1


Chains:

Chain Name:Percentage of Residues
within binding site
A100 %


Ligand binding site composition:

B-Factor:37.606
Number of residues:30
Including
Standard Amino Acids: 30
Non Standard Amino Acids: 0
Water Molecules: 0
Cofactors:
Metals:

Cavity properties

LigandabilityVolume (Å3)
1.179442.125

% Hydrophobic% Polar
62.6037.40
According to VolSite

Ligand :
4ftm_1 Structure
HET Code: 1HK
Formula: C19H18N2O2
Molecular weight: 306.358 g/mol
DrugBank ID: -
Buried Surface Area:71.2 %
Polar Surface area: 58.14 Å2
Number of
H-Bond Acceptors: 3
H-Bond Donors: 2
Rings: 4
Aromatic rings: 3
Anionic atoms: 0
Cationic atoms: 0
Rule of Five Violation: 0
Rotatable Bonds: 4

Mass center Coordinates

XYZ
13.4414-3.6927411.4541


Binding mode :
What is Poseview ?
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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
C12CBLEU- 153.870Hydrophobic
C16CD1LEU- 153.870Hydrophobic
C13CBLEU- 153.970Hydrophobic
C10CG1VAL- 234.060Hydrophobic
C2CDLYS- 383.890Hydrophobic
O1OE2GLU- 552.52155.99H-Bond
(Ligand Donor)
O1ND2ASN- 593.2156.6H-Bond
(Protein Donor)
C19CBVAL- 683.50Hydrophobic
C17CG1VAL- 684.030Hydrophobic
C19CD2LEU- 843.80Hydrophobic
C18CD2LEU- 843.590Hydrophobic
C4CD1LEU- 843.650Hydrophobic
N1OGLU- 852.65162.08H-Bond
(Ligand Donor)
N2NCYS- 873.11153.03H-Bond
(Protein Donor)
C13CGGLU- 914.40Hydrophobic
C12CD2LEU- 1374.350Hydrophobic
C16CD1LEU- 1373.760Hydrophobic
C17CBSER- 1473.940Hydrophobic
C2CBASP- 1484.290Hydrophobic
O1NPHE- 1493.11177.13H-Bond
(Protein Donor)
C19CD1PHE- 1493.760Hydrophobic