Structure of PDB 4i4b Chain B Binding Site BS03

Receptor Information
>4i4b Chain B (length=376) Species: 32044 (Pseudomonas sp. 'mevalonii') [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDSRLPAFRNLSPAARLDHIGQLLGLSHDDVSLLANAGALPMDIANGMIE
NVIGTFELPYAVASNFQINGRDVLVPLVVEEPSIVAAASYMAKLARANGG
FTTSSSAPLMHAQVQIVGIQDPLNARLSLLRRKDEIIELANRKDQLLNSL
GGGCRDIEVHTFADTPRGPMLVAHLIVDVRDAMGANTVNTMAEAVAPLME
AITGGQVRLRILSNLADLRLARAQVRITPQQLETAEFSGEAVIEGILDAY
AFAAVDPYRAATHNKGIMNGIDPLIVATGNDWRAVEAGAHAYACRSGHYG
SLTTWEKDNNGHLVGTLEMPMPVGLVGGATKTHPLAQLSLRILGVKTAQA
LAEIAVAVGLAQNLGAMRALATEGIQ
Ligand information
Ligand ID1CO
InChIInChI=1S/C6H12O3S/c1-6(9,2-3-10)4-5(7)8/h9-10H,2-4H2,1H3,(H,7,8)/t6-/m1/s1
InChIKeyMCHPXVGJHBKMNR-ZCFIWIBFSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[C](O)(CCS)CC(O)=O
ACDLabs 12.01O=C(O)CC(O)(C)CCS
OpenEye OEToolkits 1.7.6C[C@@](CCS)(CC(=O)O)O
CACTVS 3.370C[C@@](O)(CCS)CC(O)=O
OpenEye OEToolkits 1.7.6CC(CCS)(CC(=O)O)O
FormulaC6 H12 O3 S
Name(3S)-3-hydroxy-3-methyl-5-sulfanylpentanoic acid
ChEMBL
DrugBank
ZINC
PDB chain4i4b Chain B Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i4b A Novel Role for Coenzyme A during Hydride Transfer in 3-Hydroxy-3-methylglutaryl-coenzyme A Reductase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		E583 R761 T764 K767 N771
Binding residue
(residue number reindexed from 1)		E81 R259 T262 K265 N269
Annotation score3
Enzymatic activity
Enzyme Commision number 1.1.1.88: hydroxymethylglutaryl-CoA reductase.
Gene Ontology
Molecular Function
GO:0004420 hydroxymethylglutaryl-CoA reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0140643 hydroxymethylglutaryl-CoA reductase (NADH) activity
Biological Process
GO:0015936 coenzyme A metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4i4b, PDBe:4i4b, PDBj:4i4b
PDBsum4i4b
PubMed23802607
UniProtP13702|MVAA_PSEMV 3-hydroxy-3-methylglutaryl-coenzyme A reductase (Gene Name=mvaA)

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