Structure of PDB 8qf7 Chain AAA Binding Site BS02

Receptor Information
>8qf7 Chain AAA (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYD
QATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDG
QGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSA
KPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPL
LECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKN
RQIKASFK
Ligand information
Ligand IDUIE
InChIInChI=1S/C22H23N3O6S2/c23-32(28,29)20-11-9-17(10-12-20)15-25(33(30,31)21-7-2-1-3-8-21)16-18-5-4-6-19(13-18)24-14-22(26)27/h1-13,24H,14-16H2,(H,26,27)(H2,23,28,29)
InChIKeyBFBINAWAQBYZMQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1ccc(CN(Cc2cccc(NCC(O)=O)c2)[S](=O)(=O)c3ccccc3)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)N(Cc2ccc(cc2)S(=O)(=O)N)Cc3cccc(c3)NCC(=O)O
FormulaC22 H23 N3 O6 S2
Name2-[[3-[[phenylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]amino]ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8qf7 Chain AAA Residue 304 [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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PDB8qf7 Human Carbonic Anhydrase II in complex with (3-((N-(4-sulfamoylbenzyl)phenylsulfonamido)methyl)phenyl)glycine
Resolution1.225 Å
Binding residue
(original residue number in PDB)		N62 N67 H94 H119 L198 T199 T200
Binding residue
(residue number reindexed from 1)		N60 N65 H92 H117 L195 T196 T197
Annotation score1
External links
PDB RCSB:8qf7, PDBe:8qf7, PDBj:8qf7
PDBsum8qf7
PubMed
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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