Structure of PDB 8qf9 Chain AAA Binding Site BS03

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 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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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)		W5 W16 D19
Binding residue
(residue number reindexed from 1)		W2 W13 D16
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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