Structure of PDB 2p8u Chain A Binding Site BS01

Receptor Information
>2p8u Chain A (length=462) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYFQSMDVGIVALEIYFPSQYVDQAELEKYDGVDAGKYTIGLGQAKMGF
CTDREDINSLCMTVVQNLMERNNLSYDCIGRLEVGTETIIDKSKSVKTNL
MQLFEESGNTDIEGIDTTNACYGGTAAVFNAVNWIESSSWDGRYALVVAG
DIAVYATGNARPTGGVGAVALLIGPNAPLIFERGLRGTHMQHAYDFYKPD
MLSEYPIVDGKLSIQCYLSALDRCYSVYCKKIHAQWQKEGNDKDFTLNDF
GFMIFHSPYCKLVQKSLARMLLNDFLNDQNRDKNSIYSGLEAFGDVKLED
TYFDRDVEKAFMKASSELFSQKTKASLLVSNQNGNMYTSSVYGSLASVLA
QYSPQQLAGKRIGVFSYGSGLAATLYSLKVTQDATPGSALDKITASLCDL
KSRLDSRTGVAPDVFAENMKLREDTHHLVNYIPQGSIDSLFEGTWYLVRV
DEKHRRTYARRP
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(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)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(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)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain2p8u Chain A Residue 601 [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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PDB2p8u Crystal structures of human HMG-CoA synthase isoforms provide insights into inherited ketogenesis disorders and inhibitor design.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G45 K46 G50 Y163 N167 A168 T171 S221 P266 Y267 K269 L270 K273
Binding residue
(residue number reindexed from 1)		G37 K38 G42 Y155 N159 A160 T163 S213 P258 Y259 K261 L262 K265
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) P27 Y84 D85
Catalytic site (residue number reindexed from 1) P19 Y76 D77
Enzyme Commision number 2.3.3.10: hydroxymethylglutaryl-CoA synthase.
Gene Ontology
Molecular Function
GO:0004421 hydroxymethylglutaryl-CoA synthase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0006084 acetyl-CoA metabolic process
GO:0008299 isoprenoid biosynthetic process
GO:0010142 farnesyl diphosphate biosynthetic process, mevalonate pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2p8u, PDBe:2p8u, PDBj:2p8u
PDBsum2p8u
PubMed20346956
UniProtQ01581|HMCS1_HUMAN Hydroxymethylglutaryl-CoA synthase, cytoplasmic (Gene Name=HMGCS1)

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