Structure of PDB 8qf9 Chain AAA Binding Site BS02

Receptor Information
>8qf9 Chain AAA (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQ
ATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQ
GSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAK
PGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLL
ECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNR
QIKASFK
Ligand information
Ligand IDUHO
InChIInChI=1S/C23H25N3O6S2/c24-33(29,30)21-11-9-18(10-12-21)13-14-26(34(31,32)22-7-2-1-3-8-22)17-19-5-4-6-20(15-19)25-16-23(27)28/h1-12,15,25H,13-14,16-17H2,(H,27,28)(H2,24,29,30)
InChIKeyPXERSONYQKALBK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1ccc(CCN(Cc2cccc(NCC(O)=O)c2)[S](=O)(=O)c3ccccc3)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3cccc(c3)NCC(=O)O
FormulaC23 H25 N3 O6 S2
Name2-[[3-[[phenylsulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]amino]ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8qf9 Chain AAA Residue 303 [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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PDB8qf9 Human Carbonic Anhydrase II in complex with (3-((N-(4-sulfamoylphenethyl)phenylsulfonamido)methyl)phenyl)glycine
Resolution1.277 Å
Binding residue
(original residue number in PDB)		I91 Q92 H94 H119 F131 L198 T199 T200 P202
Binding residue
(residue number reindexed from 1)		I88 Q89 H91 H116 F127 L194 T195 T196 P198
Annotation score1
External links
PDB RCSB:8qf9, PDBe:8qf9, PDBj:8qf9
PDBsum8qf9
PubMed
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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