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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:

2q1q

1.900 Å

X-ray

2007-05-25

Activity from ChEMBL: What is pChEMBL ?
MinMeanMedianStandard DeviationMaxCount
pChEMBL:8.0508.0508.0500.0008.05024

List of CHEMBLId :

CHEMBL328560


Interactomes:
Molecular Function:
Binding Site :

Uniprot Annotation

Name:Carbonic anhydrase 2
ID:CAH2_HUMAN
AC:P00918
Organism:Homo sapiens
Reign:Eukaryota
TaxID:9606
EC Number:4.2.1.1


Chains:

Chain Name:Percentage of Residues
within binding site
A100 %


Ligand binding site composition:

B-Factor:8.041
Number of residues:25
Including
Standard Amino Acids: 24
Non Standard Amino Acids: 1
Water Molecules: 0
Cofactors:
Metals: ZN

Cavity properties

LigandabilityVolume (Å3)
0.266239.625

% Hydrophobic% Polar
54.9345.07
According to VolSite

Created with Highcharts 4.0.1Chart context menuDistribution of cavity propertiesscPDB Median2q1qHydrophobicAromaticHBond AcceptorHBond DonorHBondAcceptor/DonorPositive IonizableNegativeIonizableDummy802040Highcharts.com
Ligand :
2q1q_1 Structure
HET Code: OSP
Formula: C10H14N2O4S2
Molecular weight: 290.359 g/mol
DrugBank ID: DB08329
Buried Surface Area:60.05 %
Polar Surface area: 114.29 Å2
Number of
H-Bond Acceptors: 4
H-Bond Donors: 1
Rings: 2
Aromatic rings: 1
Anionic atoms: 0
Cationic atoms: 0
Rule of Five Violation: 0
Rotatable Bonds: 2

Mass center Coordinates

XYZ
-4.468783.8035614.0441
Created with Highcharts 4.0.1Chart context menuDistribution of ligand propertiesscPDB Median2q1qRingsAromatic RingsHBond AcceptorHBond DonorRotatable BondsPositive IonizableNegativeIonizableRO5 Violation80510Highcharts.com


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
O3ND2ASN- 673.35130.59H-Bond
(Protein Donor)
C5CG1VAL- 1214.290Hydrophobic
C6CG2VAL- 1213.820Hydrophobic
C10CZPHE- 1313.90Hydrophobic
C10CD1LEU- 1984.220Hydrophobic
C6CD2LEU- 1983.570Hydrophobic
O2NTHR- 1992.92158.55H-Bond
(Protein Donor)
N1OG1THR- 1992.67163.3H-Bond
(Ligand Donor)
C3CBTHR- 2004.420Hydrophobic
C2CG2THR- 2004.130Hydrophobic
N1ZN ZN- 2621.980Metal Acceptor