Structure of PDB 7cqt Chain B Binding Site BS01

Receptor Information
>7cqt Chain B (length=449) Species: 3707 (Brassica juncea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKNVGILAMDIYFPPTCVQQEALEAHDGASKGKYTIGLGQDCLAFCTELE
DVISMSFNAVTSLLEKYKIDPKQIGRLEVGSETVIDKSKSIKTFLMQLFE
KCGNTDVEGVDSTNACYGGTAALLNCVNWVESNSWDGRYGLVICTDSAVY
AEGPARPTGGAAAIAMLIGPDAPIVFESKLRGSHMAHVYDFYKPNLASEY
PVVDGKLSQTCYLMALDSCYKHLCNKFEKLEGKEFSINDADYFVFHSPYN
KLVQKSFARLLYNDFLRNASSIDEAAEKFTPYSSLSLDESYQSRDLEKVS
QQLAKTYYDAKVQPTTLVPKQVGNMYTASLYAAFASLVHNKHSDLAGKRV
VMFSYGAGSTATMFSLRLCENQSPFSLSNIASVMDVGGKLKARHEYAPEK
FVETMKLMEHRYGAKEFVTSKEGILDLLAPGTYYLKEVDSLYRRFYGKK
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.341CC(=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
ACDLabs 10.04O=C(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)C
CACTVS 3.341CC(=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
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain7cqt Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7cqt Overexpression and Inhibition of 3-Hydroxy-3-Methylglutaryl-CoA Synthase Affect Central Metabolic Pathways in Tobacco.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		S31 G33 K34 G38 Y151 P155 A156 S209 H247 P249 K252 K256 Y357
Binding residue
(residue number reindexed from 1)		S30 G32 K33 G37 Y150 P154 A155 S208 H246 P248 K251 K255 Y355
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.3.10: hydroxymethylglutaryl-CoA synthase.
Gene Ontology
Molecular Function
GO:0004421 hydroxymethylglutaryl-CoA synthase activity
GO:0016740 transferase activity
GO:0042802 identical protein binding
Biological Process
GO:0006084 acetyl-CoA metabolic process
GO:0008299 isoprenoid biosynthetic process
GO:0010142 farnesyl diphosphate biosynthetic process, mevalonate pathway
GO:0016126 sterol biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7cqt, PDBe:7cqt, PDBj:7cqt
PDBsum7cqt
PubMed33340324
UniProtQ9M6U3

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