Structure of PDB 1g5c Chain B Binding Site BS01

Receptor Information
>1g5c Chain B (length=158) Species: 145262 (Methanothermobacter thermautotrophicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIKDILRENQDSPKLCIITCMDSRLIDLLERALGIGRGDAKVIKNAGNIV
DDGVIRSAAVAIYALGDNEIIIVGHTDCGMARLDEDLIVSRMRELGVEEE
VIENFSIDVLNPVGDEEENVIEGVKRLKSSPLIPESIGVHGLIIDINTGR
LKPLYLDE
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)		P25 K53
Binding residue
(residue number reindexed from 1)		P13 K41
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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