Structure of PDB 8dr2 Chain E Binding Site BS01

Receptor Information
>8dr2 Chain E (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 IDTE3
InChIInChI=1S/C10H16N4O3S2/c11-19(16,17)10-14-13-9(18-10)12-8(15)6-7-4-2-1-3-5-7/h7H,1-6H2,(H2,11,16,17)(H,12,13,15)
InChIKeyJUBREXAVHBVMRO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1CCC(CC1)CC(=O)Nc2nnc(s2)S(=O)(=O)N
ACDLabs 12.01O=S(N)(=O)c1nnc(NC(=O)CC2CCCCC2)s1
CACTVS 3.385N[S](=O)(=O)c1sc(NC(=O)CC2CCCCC2)nn1
FormulaC10 H16 N4 O3 S2
Name2-cyclohexyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
ChEMBLCHEMBL4750765
DrugBank
ZINC
PDB chain8dr2 Chain E Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8dr2 Structural Characterization of Thiadiazolesulfonamide Inhibitors Bound to Neisseria gonorrhoeae alpha-Carbonic Anhydrase.
Resolution2.81 Å
Binding residue
(original residue number in PDB)		Q90 H92 H94 H111 V113 L176 T177 T178
Binding residue
(residue number reindexed from 1)		Q86 H88 H90 H107 V109 L172 T173 T174
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

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Molecular Function
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Cellular Component
External links
PDB RCSB:8dr2, PDBe:8dr2, PDBj:8dr2
PDBsum8dr2
PubMed36655133
UniProtQ50940|CAH_NEIGO Carbonic anhydrase (Gene Name=cah)

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