Structure of PDB 5fl6 Chain A Binding Site BS01

Receptor Information
>5fl6 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
IWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASF
P
Ligand information
Ligand IDY0R
InChIInChI=1S/C13H12N4O2S2/c1-9-2-4-10(5-3-9)17-8-11(15-16-17)12-6-7-13(20-12)21(14,18)19/h2-8H,1H3,(H2,14,18,19)
InChIKeySEKFZZJSHYKIBE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)n2cc(nn2)c3sc(cc3)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)n2cc(nn2)c3ccc(s3)S(=O)(=O)N
FormulaC13 H12 N4 O2 S2
Name5-[1-(4-methylphenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide
ChEMBLCHEMBL2414065
DrugBank
ZINCZINC000096913508
PDB chain5fl6 Chain A Residue 268 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fl6 An Efficient Expression and Crystallization System of the Cancer Asociated Carbonic Anhydrase Isoform Ix.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Q92 H94 V130 L199 T200 T201 W210
Binding residue
(residue number reindexed from 1)		Q84 H86 V122 L191 T192 T193 W202
Annotation score1
Binding affinityMOAD: Ki=43.6nM
PDBbind-CN: -logKd/Ki=7.36,Ki=43.6nM
BindingDB: Ki=44nM
Enzymatic activity
Catalytic site (original residue number in PDB) H68 H94 H96 E106 H119 T200
Catalytic site (residue number reindexed from 1) H60 H86 H88 E98 H111 T192
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:5fl6, PDBe:5fl6, PDBj:5fl6
PDBsum5fl6
PubMed26522624
UniProtQ16790|CAH9_HUMAN Carbonic anhydrase 9 (Gene Name=CA9)

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