Structure of PDB 7zl5 Chain AAA Binding Site BS02

Receptor Information
>7zl5 Chain AAA (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPA
TAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHG
SEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEAN
PKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLY
ESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGR
TVRASF
Ligand information
Ligand IDIWE
InChIInChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19)
InChIKeyHMEDEBAJARCKCT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1cc(c(NCc2sccc2)cc1Cl)c3[nH]nnn3
OpenEye OEToolkits 2.0.7c1cc(sc1)CNc2cc(c(cc2c3[nH]nnn3)S(=O)(=O)N)Cl
FormulaC12 H11 Cl N6 O2 S2
NameAzosemide;
2-chloranyl-5-(1~{H}-1,2,3,4-tetrazol-5-yl)-4-(thiophen-2-ylmethylamino)benzenesulfonamide
ChEMBLCHEMBL1097235
DrugBankDB08961
ZINCZINC000005843546
PDB chain7zl5 Chain AAA Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7zl5 Azosemide in complex with Carbonic Anhydrase I
Resolution1.479 Å
Binding residue
(original residue number in PDB)		H64 H67 H94 H96 H119 A135 L198 T199 H200
Binding residue
(residue number reindexed from 1)		H60 H63 H90 H92 H115 A131 L194 T195 H196
Annotation score1
Enzymatic activity
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:7zl5, PDBe:7zl5, PDBj:7zl5
PDBsum7zl5
PubMed
UniProtP00915|CAH1_HUMAN Carbonic anhydrase 1 (Gene Name=CA1)

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