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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:

4s0v

2.500 Å

X-ray

2015-01-06

Activity from ChEMBL: What is pChEMBL ?
MinMeanMedianStandard DeviationMaxCount
pChEMBL:7.9309.0509.4000.6509.4604

List of CHEMBLId :

CHEMBL1083659


Interactomes:
Molecular Function:
Binding Site :

Uniprot Annotation

Name:Orexin receptor type 2
ID:OX2R_HUMAN
AC:O43614
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:0.000
Number of residues:35
Including
Standard Amino Acids: 35
Non Standard Amino Acids: 0
Water Molecules: 0
Cofactors:
Metals:

Cavity properties

LigandabilityVolume (Å3)
1.1641238.625

% Hydrophobic% Polar
46.3253.68
According to VolSite

Ligand :
4s0v_1 Structure
HET Code: SUV
Formula: C23H23ClN6O2
Molecular weight: 450.921 g/mol
DrugBank ID: DB09034
Buried Surface Area:64.38 %
Polar Surface area: 80.29 Å2
Number of
H-Bond Acceptors: 5
H-Bond Donors: 0
Rings: 5
Aromatic rings: 4
Anionic atoms: 0
Cationic atoms: 0
Rule of Five Violation: 0
Rotatable Bonds: 3

Mass center Coordinates

XYZ
52.46037.97453.4356


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
CL1CBALA- 1104.250Hydrophobic
CL1CBTHR- 1114.30Hydrophobic
C6CBTHR- 1114.470Hydrophobic
C29CG2THR- 1113.770Hydrophobic
CL1CG2VAL- 1143.630Hydrophobic
CL1CZ3TRP- 1203.510Hydrophobic
C6CG2ILE- 1303.650Hydrophobic
C11CBPRO- 1314.390Hydrophobic
C7CBGLN- 1343.850Hydrophobic
C11CGGLN- 1344.260Hydrophobic
C22CGGLN- 1344.050Hydrophobic
C11CG2THR- 1353.520Hydrophobic
C30CE1PHE- 2274.290Hydrophobic
C20CG1ILE- 3204.060Hydrophobic
O2ND2ASN- 3242.98167.3H-Bond
(Protein Donor)
C29CBHIS- 3504.310Hydrophobic
C21CG1VAL- 3533.950Hydrophobic
C29CE2TYR- 3544.390Hydrophobic