Structure of PDB 7pom Chain A Binding Site BS02

Receptor Information
>7pom Chain A (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFSPALRPLELLGFQLPPL
PELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHT
VEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYE
QLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGV
IWTVFQQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASF
P
Ligand information
Ligand ID7VZ
InChIInChI=1S/C14H18ClNO4S2/c1-20-14(17)10-7-13(22(16,18)19)12(8-11(10)15)21-9-5-3-2-4-6-9/h7-9H,2-6H2,1H3,(H2,16,18,19)
InChIKeyQYEZJVLETJURBN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)c1cc(c(cc1Cl)SC2CCCCC2)S(=O)(=O)N
CACTVS 3.385COC(=O)c1cc(c(SC2CCCCC2)cc1Cl)[S](N)(=O)=O
FormulaC14 H18 Cl N O4 S2
Namemethyl 2-chloranyl-4-cyclohexylsulfanyl-5-sulfamoyl-benzoate
ChEMBL
DrugBank
ZINC
PDB chain7pom Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7pom Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		Y7 H64 H94 H96 H119 L198 T199 T200
Binding residue
(residue number reindexed from 1)		Y3 H60 H86 H88 H111 L191 T192 T193
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

View graph for
Molecular Function
External links
PDB RCSB:7pom, PDBe:7pom, PDBj:7pom
PDBsum7pom
PubMed35008553
UniProtQ16790|CAH9_HUMAN Carbonic anhydrase 9 (Gene Name=CA9)

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