Structure of PDB 1t02 Chain A Binding Site BS01

Receptor Information
>1t02 Chain A (length=371) Species: 32044 (Pseudomonas sp. 'mevalonii') [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSRLPAFRNLSPAARLDHIGQLLGLSHDDVSLLANAGALPMDIANGMIEN
VIGTFELPYAVASNFQINGRDVLVPLVVEEPSIVAAASYMAKLARANGGF
TTSSSAPLMHAQVQIVGIQDPLNARLSLLRRKDEIIELANRKDQLLNSLG
GGCRDIEVHTFADTPRGPMLVAHLIVDVRDAMGANTVNTMAEAVAPLMEA
ITGGQVRLRILSNLADLRLARAQVRITPQQLETAEFSGEAVIEGILDAYA
FAAVDPYRAATHNKGIMNGIDPLIVATGNDWRAVEAGAHAYACRSGHYGS
LTTWEKDNNGHLVGTLEMPMPVGLVGGATKTHPLAQLSLRILGVKTAQAL
AEIAVAVGLAQNLGAMRALAT
Ligand information
Ligand IDLVA
InChIInChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
InChIKeyQLJODMDSTUBWDW-BXMDZJJMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)C
CACTVS 3.341CC[CH](C)C(=O)O[CH]1C[CH](C)C=C2C=C[CH](C)[CH](CC[CH](O)C[CH](O)CC(O)=O)[CH]12
OpenEye OEToolkits 1.5.0CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C
CACTVS 3.341CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12
ACDLabs 10.04O=C(O)CC(O)CC(O)CCC2C(C=CC1=CC(CC(OC(=O)C(C)CC)C12)C)C
FormulaC24 H38 O6
Name(3R,5R)-7-((1R,2R,6S,8R,8AS)-2,6-DIMETHYL-8-{[(2R)-2-METHYLBUTANOYL]OXY}-1,2,6,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL)-3,5-DIHYDROXYHEPTANOIC ACID
ChEMBLCHEMBL1201373
DrugBankDB03785
ZINCZINC000004134473
PDB chain1t02 Chain A Residue 429 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1t02 Crystal structure of a statin bound to a class II hydroxymethylglutaryl-CoA reductase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		E83 S85 A89 R261 T264 K267 N271 Q364 A368
Binding residue
(residue number reindexed from 1)		E80 S82 A86 R258 T261 K264 N268 Q361 A365
Annotation score1
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:1t02, PDBe:1t02, PDBj:1t02
PDBsum1t02
PubMed12621048
UniProtP13702|MVAA_PSEMV 3-hydroxy-3-methylglutaryl-coenzyme A reductase (Gene Name=mvaA)

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