Structure of PDB 5mlh Chain A Binding Site BS01

Receptor Information
>5mlh Chain A (length=364) Species: 29818 (Plantago major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSVALIVGVTGIVGNSLAEILPLADTPSGPWKVYGVARRPRPAWNEDNPI
NYIRCDISDPKDTQEKLSPLTDITHVFYVTWANRSTEVERCEANGKMLKN
VLDVVIPNCPDLKHISLQTGRKHYVGPFELIGKIETHDPPFTEDLPRLKF
DNFYYTQEDLLFEEVEKKEGLTWSVHRPGNIFGFSPYSMMNLVGTLCVYA
AICKHEGKVLRFPGCKAAWDGYSDCSDADLIAEHHIWAAVDPYAKNEAFN
VSNGDVFKWKHFWKVLAEQFGVECGEYEEGENLKLQDLMKGKEPVWEEIV
RENGLASTNLEDVAVWWFSDAVLDIPCPLDSMNKSKEHGFLGFRNSKNSF
ISWIDKAKAYKIVP
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 chain5mlh Chain A Residue 402 [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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PDB5mlh A multisubstrate reductase from Plantago major: structure-function in the short chain reductase superfamily.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		K147 F153 N205 M215 V347 I350 P351 C352
Binding residue
(residue number reindexed from 1)		K122 F128 N180 M190 V322 I325 P326 C327
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.145: 3beta-hydroxy-Delta(5)-steroid dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003854 3-beta-hydroxy-delta5-steroid dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors

View graph for
Molecular Function
External links
PDB RCSB:5mlh, PDBe:5mlh, PDBj:5mlh
PDBsum5mlh
PubMed30287897
UniProtD6N9X1

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