Structure of PDB 8qfk Chain AAA Binding Site BS01

Receptor Information
>8qfk 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 IDUII
InChIInChI=1S/C17H21N3O6S2/c1-27(23,24)20(11-13-5-7-16(8-6-13)28(18,25)26)12-14-3-2-4-15(9-14)19-10-17(21)22/h2-9,19H,10-12H2,1H3,(H,21,22)(H2,18,25,26)
InChIKeyIWLMYDRUZFJVAL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)N(Cc1ccc(cc1)S(=O)(=O)N)Cc2cccc(c2)NCC(=O)O
CACTVS 3.385C[S](=O)(=O)N(Cc1ccc(cc1)[S](N)(=O)=O)Cc2cccc(NCC(O)=O)c2
FormulaC17 H21 N3 O6 S2
Name2-[[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]amino]ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8qfk Chain AAA Residue 301 [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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PDB8qfk Human Carbonic Anhydrase II in complex with (3-((N-(4-sulfamoylbenzyl)methylsulfonamido)methyl)phenyl)glycine
Resolution1.11 Å
Binding residue
(original residue number in PDB)		H94 H119 L198 T199 T200 P202
Binding residue
(residue number reindexed from 1)		H91 H116 L194 T195 T196 P198
Annotation score1
External links
PDB RCSB:8qfk, PDBe:8qfk, PDBj:8qfk
PDBsum8qfk
PubMed
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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