Structure of PDB 5ere Chain A Binding Site BS01

Receptor Information
>5ere Chain A (length=540) Species: 485915 (Desulfohalobium retbaense DSM 5692) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPVVGVILPFSSAFEDIAVEQQRAVELALAESGSAFEIVFKDGGADVDTA
VQAFQDLVRSQENLAAVVSCSSWASSAIHPLAAEKDIFHVAIGSAALKRT
EPGHTIRLTVGVQQEQEQLAAYLTDFERIAVLAMDNNLGSSWIRMLEDRF
PKQVVAAQEYNPQQMDIAAQLATIKARDSEALVLISAGEAATIAKQARQA
GIKAQLVGTRPIQRAEVLAASAFTNGLVYTYPSYNQDHPFMSAFTDRYGL
EPGFFGVEAYDLCTTLSRALEQGRQTPKALFEWYAGNTFTGALGKVTFAN
DGDASYPYIFKKVTESGFRVAEFQFPMLLTQTAQELNAIFKDMDRSVAAA
AEQLSTTGLRGDRASAILETLFNENQYAYNCVTVDATGTIVNVAPKQYSS
VIGEDISGQEQIIRLHETHQPVLSQAIKMVEGFVGIDLEHPVFDQDGGFI
GSVSVLTQPDFFGSIISRKVHNFPVEIFVLQRDGTTIYDVNAEEIGKNAF
AIARKMVSQAEGEGTYRAKQLLWTSIGLHGTNYRLALTYG
Ligand information
Ligand IDCOI
InChIInChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
InChIKeyBKAJNAXTPSGJCU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(C(=O)O)CC(C)C
OpenEye OEToolkits 1.7.6CC(C)CC(=O)C(=O)O
CACTVS 3.370CC(C)CC(=O)C(O)=O
FormulaC6 H10 O3
Name2-OXO-4-METHYLPENTANOIC ACID;
alpha-ketoisocaproic acid
ChEMBLCHEMBL445647
DrugBankDB03229
ZINCZINC000001532578
PDB chain5ere Chain A Residue 601 [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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PDB5ere A novel extracellular ligand receptor
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S103 G124 S125 A126 L169 R241 F286
Binding residue
(residue number reindexed from 1)		S72 G93 S94 A95 L138 R210 F255
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:5ere, PDBe:5ere, PDBj:5ere
PDBsum5ere
PubMed
UniProtC8WZ86

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