Structure of PDB 8dqf Chain A Binding Site BS01

Receptor Information
>8dqf Chain A (length=222) Species: 485 (Neisseria gonorrhoeae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
THWGYTGHDSPESWGNLSEEFRLCSTGKNQSPVNITETVSGKLPAIKVNY
KPSMVDVENNGHTIQVNYPEGGNTLTVNGRTYTLKQFHFHVPSENQIKGR
TFPMEAHFVHLDENKQPLVLAVLYEAGKTNGRLSSIWNVMPMTAGKVKLN
QPFDASTLLPKRLKYYRFAGSLTTPPCTEGVSWLVLKTYDHIDQAQAEKF
TRAVGSENNRPVQPLNARVVIE
Ligand information
Ligand IDVGV
InChIInChI=1S/C9H14N4O3S2/c10-18(15,16)9-13-12-8(17-9)11-7(14)6-4-2-1-3-5-6/h6H,1-5H2,(H2,10,15,16)(H,11,12,14)
InChIKeyJZWSZGVTKNYBGX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1sc(NC(=O)C2CCCCC2)nn1
ACDLabs 12.01C2CC(C(=O)Nc1nnc(S(N)(=O)=O)s1)CCC2
OpenEye OEToolkits 2.0.7C1CCC(CC1)C(=O)Nc2nnc(s2)S(=O)(=O)N
FormulaC9 H14 N4 O3 S2
NameN-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
ChEMBLCHEMBL4739913
DrugBank
ZINC
PDB chain8dqf Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8dqf Structural Characterization of Thiadiazolesulfonamide Inhibitors Bound to Neisseria gonorrhoeae alpha-Carbonic Anhydrase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		H92 H94 H111 V113 L176 T177
Binding residue
(residue number reindexed from 1)		H88 H90 H107 V109 L172 T173
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
Gene Ontology
Molecular Function
GO:0004089 carbonate dehydratase activity
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0046872 metal ion binding
Cellular Component
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8dqf, PDBe:8dqf, PDBj:8dqf
PDBsum8dqf
PubMed36655133
UniProtQ50940|CAH_NEIGO Carbonic anhydrase (Gene Name=cah)

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