Structure of PDB 5fl4 Chain A Binding Site BS02

Receptor Information
>5fl4 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 ID9FK
InChIInChI=1S/C16H12N4O2S2/c17-24(21,22)16-9-8-15(23-16)13-10-20(19-18-13)14-7-3-5-11-4-1-2-6-12(11)14/h1-10H,(H2,17,21,22)
InChIKeyKNFVNHRBTIJTNM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1sc(cc1)c2cn(nn2)c3cccc4ccccc34
ACDLabs 12.01O=S(=O)(c4sc(c3nnn(c2c1ccccc1ccc2)c3)cc4)N
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cccc2n3cc(nn3)c4ccc(s4)S(=O)(=O)N
FormulaC16 H12 N4 O2 S2
Name5-(1-naphthalen-1-yl-1,2,3-triazol-4-yl)thiophene-2-sulfonamide
ChEMBLCHEMBL2414068
DrugBank
ZINCZINC000095920911
PDB chain5fl4 Chain A Residue 269 [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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PDB5fl4 An Efficient Expression and Crystallization System of the Cancer Asociated Carbonic Anhydrase Isoform Ix.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		H94 H119 V130 L134 L199 T200 T201 W210
Binding residue
(residue number reindexed from 1)		H86 H111 V122 L126 L191 T192 T193 W202
Annotation score1
Binding affinityMOAD: Ki=101nM
PDBbind-CN: -logKd/Ki=7.00,Ki=101nM
BindingDB: Ki=101nM
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:5fl4, PDBe:5fl4, PDBj:5fl4
PDBsum5fl4
PubMed26522624
UniProtQ16790|CAH9_HUMAN Carbonic anhydrase 9 (Gene Name=CA9)

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