Structure of PDB 5llp Chain A Binding Site BS02

Receptor Information
>5llp Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYN
LSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHG
SEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFN
PSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPC
NPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKF
DERLVYTSFS
Ligand information
Ligand ID6Z9
InChIInChI=1S/C18H19F3N2O5S2/c19-13-14(20)18(29(25,26)9-8-24)16(15(21)17(13)30(22,27)28)23-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12,23-24H,3,5,7-9H2,(H2,22,27,28)/t12-/m0/s1
InChIKeyFFYQSPGIPXYOLF-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1c(F)c(F)c(c(N[CH]2CCCc3ccccc23)c1F)[S](=O)(=O)CCO
OpenEye OEToolkits 2.0.5c1ccc2c(c1)CCCC2Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F
CACTVS 3.385N[S](=O)(=O)c1c(F)c(F)c(c(N[C@H]2CCCc3ccccc23)c1F)[S](=O)(=O)CCO
OpenEye OEToolkits 2.0.5c1ccc2c(c1)CCC[C@@H]2Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F
FormulaC18 H19 F3 N2 O5 S2
Name3-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain5llp Chain A Residue 302 [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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PDB5llp Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding.
Resolution1.48 Å
Binding residue
(original residue number in PDB)		N64 K69 Q89 H91 H93 H117 A129 L197 T198 T199
Binding residue
(residue number reindexed from 1)		N62 K67 Q87 H89 H91 H115 A127 L195 T196 T197
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.24,Kd=0.58nM
Enzymatic activity
Catalytic site (original residue number in PDB) H66 H91 H93 E104 H117 T198
Catalytic site (residue number reindexed from 1) H64 H89 H91 E102 H115 T196
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:5llp, PDBe:5llp, PDBj:5llp
PDBsum5llp
PubMed29503769
UniProtO43570|CAH12_HUMAN Carbonic anhydrase 12 (Gene Name=CA12)

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