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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:

3gcp

2.250 Å

X-ray

2009-02-22

Activity from ChEMBL: What is pChEMBL ?
MinMeanMedianStandard DeviationMaxCount
pChEMBL:7.2407.8307.8400.3408.3906

List of CHEMBLId :

CHEMBL10


Interactomes:
Molecular Function:
Binding Site :

Uniprot Annotation

Name:Mitogen-activated protein kinase 14
ID:MK14_HUMAN
AC:Q16539
Organism:Homo sapiens
Reign:Eukaryota
TaxID:9606
EC Number:/


Chains:

Chain Name:Percentage of Residues
within binding site
A100 %


Ligand binding site composition:

B-Factor:26.111
Number of residues:29
Including
Standard Amino Acids: 29
Non Standard Amino Acids: 0
Water Molecules: 0
Cofactors:
Metals:

Cavity properties

LigandabilityVolume (Å3)
1.045918.000

% Hydrophobic% Polar
51.1048.90
According to VolSite

Ligand :
3gcp_1 Structure
HET Code: SB2
Formula: C21H16FN3OS
Molecular weight: 377.435 g/mol
DrugBank ID: DB08521
Buried Surface Area:60.18 %
Polar Surface area: 77.84 Å2
Number of
H-Bond Acceptors: 3
H-Bond Donors: 1
Rings: 4
Aromatic rings: 4
Anionic atoms: 0
Cationic atoms: 0
Rule of Five Violation: 0
Rotatable Bonds: 4

Mass center Coordinates

XYZ
22.49070.310519-19.1533


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
CB5CG2VAL- 304.390Hydrophobic
C1CD2TYR- 353.970Hydrophobic
CA4CBTYR- 354.410Hydrophobic
DuArDuArTYR- 353.850Aromatic Face/Face
CD5CG2VAL- 384.480Hydrophobic
CB5CG1VAL- 383.990Hydrophobic
CB3CBALA- 513.470Hydrophobic
CD5CBALA- 513.850Hydrophobic
CA5CDLYS- 534.480Hydrophobic
CD5CBLYS- 533.740Hydrophobic
NC3NZLYS- 533.2145.97H-Bond
(Protein Donor)
CD2CD1LEU- 754.210Hydrophobic
CD2CD1ILE- 843.870Hydrophobic
FD3CD2LEU- 863.890Hydrophobic
FD3CBLEU- 1043.210Hydrophobic
CB3CG2THR- 1063.970Hydrophobic
FD3CBTHR- 1063.80Hydrophobic
CD4CG2THR- 1063.610Hydrophobic
NB1NMET- 1092.83156.6H-Bond
(Protein Donor)
CA6CD1PHE- 1693.470Hydrophobic
CA5CBPHE- 1694.010Hydrophobic
DuArDuArPHE- 1693.80Aromatic Face/Face
CB5CD2LEU- 1713.520Hydrophobic