Structure of PDB 1g5c Chain A Binding Site BS02

Receptor Information
>1g5c Chain A (length=169) Species: 145262 (Methanothermobacter thermautotrophicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIKDILRENQDFRFRDLSDLKHSPKLCIITCMDSRLIDLLERALGIGRGD
AKVIKNAGNIVDDGVIRSAAVAIYALGDNEIIIVGHTDCGMARLDEDLIV
SRMRELGVEEEVIENFSIDVLNPVGDEEENVIEGVKRLKSSPLIPESIGV
HGLIIDINTGRLKPLYLDE
Ligand information
Ligand IDEPE
InChIInChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)
InChIKeyJKMHFZQWWAIEOD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(O)CCN1CCN(CCO)CC1
OpenEye OEToolkits 1.5.0C1CN(CCN1CCO)CCS(=O)(=O)O
CACTVS 3.341OCCN1CCN(CC1)CC[S](O)(=O)=O
FormulaC8 H18 N2 O4 S
Name4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID;
HEPES
ChEMBLCHEMBL1232545
DrugBankDB16872
ZINCZINC000019203136
PDB chain1g5c Chain A Residue 2201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1g5c Crystal structure of the "cab"-type beta class carbonic anhydrase from the archaeon Methanobacterium thermoautotrophicum.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D34 S35 R36 D89 C90
Binding residue
(residue number reindexed from 1)		D33 S34 R35 D88 C89
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
Gene Ontology
Molecular Function
GO:0004089 carbonate dehydratase activity
GO:0008270 zinc ion binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:1g5c, PDBe:1g5c, PDBj:1g5c
PDBsum1g5c
PubMed11096105
UniProtQ50565

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