Structure of PDB 1qax Chain A Binding Site BS01

Receptor Information
>1qax Chain A (length=425) 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
AEIAVAVGLAQNLGAMRALATEGIQRGHMALHARNIAVVAGARGDEVDWV
ARQLVEYHDVRADRAVALLKQKRGQ
Ligand information
Ligand IDHMG
InChIInChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t14-,19-,20-,21+,25-,27+/m1/s1
InChIKeyCABVTRNMFUVUDM-VRHQGPGLSA-I
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5C[C@](CC(=O)[O-])(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)([O-])[O-])O)O
CACTVS 3.385C[C@](O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P]([O-])([O-])=O)n2cnc3c(N)ncnc23
CACTVS 3.385C[C](O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P]([O-])([O-])=O)n2cnc3c(N)ncnc23
ACDLabs 12.01[O-]C(=O)CC(O)(C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP([O-])([O-])=O
OpenEye OEToolkits 1.7.5CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)[O-])O)O
FormulaC27 H39 N7 O20 P3 S
Name3-HYDROXY-3-METHYLGLUTARYL-COENZYME A;
(S)-HMG-COA
ChEMBL
DrugBankDB03169
ZINC
PDB chain1qax 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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PDB1qax Substrate-induced closure of the flap domain in the ternary complex structures provides insights into the mechanism of catalysis by 3-hydroxy-3-methylglutaryl-CoA reductase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R11 E83 A88 Y92 K95 R261 T264 G268 N271 Q364 A368 L372
Binding residue
(residue number reindexed from 1)		R8 E80 A85 Y89 K92 R258 T261 G265 N268 Q361 A365 L369
Annotation score5
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:1qax, PDBe:1qax, PDBj:1qax
PDBsum1qax
PubMed10377386
UniProtP13702|MVAA_PSEMV 3-hydroxy-3-methylglutaryl-coenzyme A reductase (Gene Name=mvaA)

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