Logo scPDB

sc-PDB

An Annotated Database of Druggable Binding Sites from the Protein DataBank

Logo CNRS Logo Unistra
Protein Data Bank Entry:

4anb

2.200 Å

X-ray

2012-03-16

Interactomes:
Molecular Function:
Binding Site :

Uniprot Annotation

Name:Dual specificity mitogen-activated protein kinase kinase 1
ID:MP2K1_HUMAN
AC:Q02750
Organism:Homo sapiens
Reign:Eukaryota
TaxID:9606
EC Number:2.7.12.2


Chains:

Chain Name:Percentage of Residues
within binding site
A100 %


Ligand binding site composition:

B-Factor:52.887
Number of residues:34
Including
Standard Amino Acids: 32
Non Standard Amino Acids: 2
Water Molecules: 0
Cofactors: ACP
Metals: MG

Cavity properties

LigandabilityVolume (Å3)
0.997658.125

% Hydrophobic% Polar
50.2649.74
According to VolSite

Ligand :
4anb_1 Structure
HET Code: YQY
Formula: C17H16F3IN3O2
Molecular weight: 478.228 g/mol
DrugBank ID: -
Buried Surface Area:72.02 %
Polar Surface area: 80.21 Å2
Number of
H-Bond Acceptors: 3
H-Bond Donors: 3
Rings: 3
Aromatic rings: 2
Anionic atoms: 0
Cationic atoms: 1
Rule of Five Violation: 0
Rotatable Bonds: 4

Mass center Coordinates

XYZ
27.1713-21.87344.03077


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
O18NZLYS- 972.63129.13H-Bond
(Protein Donor)
F15CDLYS- 974.140Hydrophobic
F22CD2LEU- 1154.150Hydrophobic
F26CD2LEU- 1153.390Hydrophobic
I14CD2LEU- 1184.430Hydrophobic
C2CD1LEU- 1183.960Hydrophobic
C3CD1LEU- 1183.860Hydrophobic
I14CBVAL- 1274.110Hydrophobic
C5CD1ILE- 1414.060Hydrophobic
F15CD1ILE- 1413.570Hydrophobic
C8CD1ILE- 1414.180Hydrophobic
C6CG2ILE- 1413.860Hydrophobic
F15CEMET- 1434.260Hydrophobic
C1SDMET- 1433.790Hydrophobic
O23OD2ASP- 1902.96151.23H-Bond
(Ligand Donor)
N25OD2ASP- 1903.850Ionic
(Ligand Cationic)
O23ND2ASN- 1953.36149.04H-Bond
(Protein Donor)
C20CBASP- 2084.380Hydrophobic
I14CZPHE- 2093.940Hydrophobic
C4CG2VAL- 2114.170Hydrophobic
F22CG2VAL- 2113.530Hydrophobic
F22CBSER- 2123.720Hydrophobic
C11CGLEU- 2153.860Hydrophobic
C8CD2LEU- 2154.120Hydrophobic
C10CD2LEU- 2153.650Hydrophobic
C11CG1ILE- 2164.470Hydrophobic
C12SDMET- 2194.040Hydrophobic
N25O1GACP- 13833.34126.52H-Bond
(Ligand Donor)
N25O3GACP- 13832.71126.6H-Bond
(Ligand Donor)
N25O1GACP- 13833.340Ionic
(Ligand Cationic)
N25O2GACP- 13833.730Ionic
(Ligand Cationic)
N25O3GACP- 13832.710Ionic
(Ligand Cationic)