Structure of PDB 5cob Chain A Binding Site BS02

Receptor Information
>5cob Chain A (length=365) Species: 4058 (Catharanthus roseus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAKSYKSVALVVGVTGIVGSSLAEVLKLPDTPGGPWKVYGVARRPCPVWL
AKKPVEYIQCDVSDNQETISKLSPLKDITHIFYVSWIGSEDCQTNATMFK
NILNSVIPNASNLQHVCLQTGIKHYFGIFEEGSKVVPHDSPFTEDLPRLN
VPNFYHDLEDILYEETGKNNLTWSVHRPALVFGFSPCSMMNIVSTLCVYA
TICKHENKALVYPGSKNSWNCYADAVDADLVAEHEIWAAVDPKAKNQVLN
CNNGDVFKWKHIWKKLAEEFGIEMVGYVEGKEQVSLAELMKDKDQVWDEI
VKKNNLVPTKLKEIAAFWFADIAFCSENLISSMNKSKELGFLGFRNSMKS
FVSCIDKMRDYRFIP
Ligand information
Ligand IDXOG
InChIInChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+
InChIKeyGRHWFPUCRVCMRY-TXFIJWAUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C/C(=C\C=O)/CC/C=C(\C)/C=O
OpenEye OEToolkits 1.9.2CC(=CC=O)CCC=C(C)C=O
CACTVS 3.385CC(CCC=C(C)C=O)=CC=O
ACDLabs 12.01O=C[C@H]=C(C)CC[C@H]=C(C)C=O
CACTVS 3.385C\C(CC\C=C(/C)C=O)=C/C=O
FormulaC10 H14 O2
Name(2E,6E)-2,6-dimethylocta-2,6-dienedial;
8-oxogeranial
ChEMBL
DrugBank
ZINC
PDB chain5cob Chain A Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5cob Structure of iridoid synthase in complex with NADP(+)/8-oxogeranial reveals the structural basis of its substrate specificity.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		G144 K146 F149 Y178 M213 F342 I345 S349
Binding residue
(residue number reindexed from 1)		G121 K123 F126 Y155 M190 F319 I322 S326
Annotation score5
Enzymatic activity
Enzyme Commision number 1.3.1.122: (S)-8-oxocitronellyl enol synthase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0016628 oxidoreductase activity, acting on the CH-CH group of donors, NAD or NADP as acceptor
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0016099 monoterpenoid biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5cob, PDBe:5cob, PDBj:5cob
PDBsum5cob
PubMed26868105
UniProtK7WDL7|IRIS_CATRO (S)-8-oxocitronellyl enol synthase

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