Logo scPDB

sc-PDB

An Annotated Database of Druggable Binding Sites from the Protein DataBank

Logo CNRS Logo Unistra
Protein Data Bank Entry:

4usu

1.950 Å

X-ray

2014-07-13

Interactomes:
Molecular Function:
Binding Site :

Uniprot Annotation

Name:Adenylate cyclase type 10
ID:ADCYA_HUMAN
AC:Q96PN6
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:46.218
Number of residues:40
Including
Standard Amino Acids: 38
Non Standard Amino Acids: 1
Water Molecules: 1
Cofactors:
Metals: CA

Cavity properties

LigandabilityVolume (Å3)
0.596985.500

% Hydrophobic% Polar
41.4458.56
According to VolSite

Ligand :
4usu_1 Structure
HET Code: APC
Formula: C11H14N5O12P3
Molecular weight: 501.176 g/mol
DrugBank ID: DB02596
Buried Surface Area:66.3 %
Polar Surface area: 310.64 Å2
Number of
H-Bond Acceptors: 16
H-Bond Donors: 3
Rings: 3
Aromatic rings: 2
Anionic atoms: 4
Cationic atoms: 0
Rule of Five Violation: 2
Rotatable Bonds: 8

Mass center Coordinates

XYZ
-17.7002-34.1563-2.46194


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
O3BOGSER- 493.32164.7H-Bond
(Protein Donor)
O3GNGLY- 502.84148.09H-Bond
(Protein Donor)
O1GOG1THR- 522.61170.51H-Bond
(Protein Donor)
O3GNTHR- 522.95171.35H-Bond
(Protein Donor)
O2BNZLYS- 1443.30Ionic
(Protein Cationic)
C1'CE2PHE- 3384.180Hydrophobic
C3'CZPHE- 3383.770Hydrophobic
N6OVAL- 4062.85141.3H-Bond
(Ligand Donor)
O1GND2ASN- 4122.79152.12H-Bond
(Protein Donor)
C5'CBASN- 4124.080Hydrophobic
C4'CBALA- 4154.320Hydrophobic
C1'CBALA- 4153.790Hydrophobic
C4'CDARG- 4164.220Hydrophobic
O2GCA CA- 14712.360Metal Acceptor
O1BCA CA- 14712.490Metal Acceptor
N7OHOH- 21732.82139.69H-Bond
(Protein Donor)