Structure of PDB 5llo Chain A Binding Site BS02

Receptor Information
>5llo 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 ID5EF
InChIInChI=1S/C17H17F3N2O5S2/c18-12-13(19)17(28(24,25)8-7-23)15(14(20)16(12)29(21,26)27)22-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,22-23H,5-8H2,(H2,21,26,27)/t11-/m0/s1
InChIKeyWMOJSIMFSAOOLP-NSHDSACASA-N
SMILES
SoftwareSMILES
ACDLabs 12.01OCCS(=O)(c1c(c(c(S(=O)(=O)N)c(F)c1NC2CCc3c2cccc3)F)F)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CCC2Nc3c(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]2CCc3ccccc23)c1F)[S](=O)(=O)CCO
CACTVS 3.385N[S](=O)(=O)c1c(F)c(F)c(c(N[CH]2CCc3ccccc23)c1F)[S](=O)(=O)CCO
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CC[C@@H]2Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F
FormulaC17 H17 F3 N2 O5 S2
Name3-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000208946567
PDB chain5llo Chain A Residue 303 [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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PDB5llo Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N64 H91 H93 H117 A129 S130 L197 T198 T199
Binding residue
(residue number reindexed from 1)		N62 H89 H91 H115 A127 S128 L195 T196 T197
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.40,Kd=0.4nM
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:5llo, PDBe:5llo, PDBj:5llo
PDBsum5llo
PubMed29503769
UniProtO43570|CAH12_HUMAN Carbonic anhydrase 12 (Gene Name=CA12)

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