Structure of PDB 2nn1 Chain A Binding Site BS02

Receptor Information
>2nn1 Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYN
PATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNE
HGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGE
ANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPP
LYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLK
GRTVRASF
Ligand information
Ligand IDM28
InChIInChI=1S/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14)
InChIKeyJUEONDBIBADVGD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[S](=O)(=O)c1ccc(CCC(O)=O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCC(=O)O)S(=O)(=O)N
ACDLabs 10.04O=S(=O)(c1ccc(cc1)CCC(=O)O)N
FormulaC9 H11 N O4 S
Name3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID;
P-CARBOXYETHYLBENZENESULFONAMIDE
ChEMBLCHEMBL451332
DrugBankDB08156
ZINCZINC000004362893
PDB chain2nn1 Chain A Residue 311 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2nn1 Structural Analysis of Charge Discrimination in the Binding of Inhibitors to Human Carbonic Anhydrases I and II
Resolution1.65 Å
Binding residue
(original residue number in PDB)		H94 H119 L198 T199 H200 W209
Binding residue
(residue number reindexed from 1)		H92 H117 L196 T197 H198 W207
Annotation score1
Binding affinityMOAD: Kd=1.5uM
PDBbind-CN: -logKd/Ki=5.82,Kd=1.5uM
BindingDB: Ki=6690nM
Enzymatic activity
Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1) H62 H92 H94 E104 H117 T197
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:2nn1, PDBe:2nn1, PDBj:2nn1
PDBsum2nn1
PubMed17407288
UniProtP00915|CAH1_HUMAN Carbonic anhydrase 1 (Gene Name=CA1)

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