Structure of PDB 6ex1 Chain B Binding Site BS02

Receptor Information
>6ex1 Chain B (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNP
ATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEH
GSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEA
NPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPL
YESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKG
RTVRASF
Ligand information
Ligand IDN19
InChIInChI=1S/C18H21N3O3S/c19-25(23,24)17-8-6-15(7-9-17)18(22)21-11-10-20-16(13-21)12-14-4-2-1-3-5-14/h1-9,16,20H,10-13H2,(H2,19,23,24)/t16-/m1/s1
InChIKeyPUFUKRGYJIGJDK-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@@H]2CN(CCN2)C(=O)c3ccc(cc3)S(=O)(=O)N
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC2CN(CCN2)C(=O)c3ccc(cc3)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN[CH](C2)Cc3ccccc3
CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN[C@@H](C2)Cc3ccccc3
FormulaC18 H21 N3 O3 S
Name4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
ChEMBLCHEMBL4160707
DrugBank
ZINC
PDB chain6ex1 Chain B 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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PDB6ex1 2-Benzylpiperazine: A new scaffold for potent human carbonic anhydrase inhibitors. Synthesis, enzyme inhibition, enantioselectivity, computational and crystallographic studies and in vivo activity for a new class of intraocular pressure lowering agents.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Q92 H94 H119 L131 A135 L198 T199 H200 W209
Binding residue
(residue number reindexed from 1)		Q89 H91 H116 L128 A132 L195 T196 H197 W206
Annotation score1
Binding affinityMOAD: Ki=49.4nM
BindingDB: Ki=49nM
Enzymatic activity
Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1) H61 H91 H93 E103 H116 T196
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
4.2.1.69: cyanamide hydratase.
Gene Ontology
Molecular Function
GO:0004064 arylesterase activity
GO:0004089 carbonate dehydratase activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
GO:0018820 cyanamide hydratase activity
GO:0046872 metal ion binding
Biological Process
GO:0006730 one-carbon metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6ex1, PDBe:6ex1, PDBj:6ex1
PDBsum6ex1
PubMed29635168
UniProtP00915|CAH1_HUMAN Carbonic anhydrase 1 (Gene Name=CA1)

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