Structure of PDB 4y9j Chain A Binding Site BS02

Receptor Information
>4y9j Chain A (length=592) Species: 6239 (Caenorhabditis elegans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TITARHTQYSHAKTGGFSQTGPTLHNPYKDDPILDRTLRRLLPESEYMRV
AADLSKFGDRITSEVEHLGRQAELEQPRLEHQDAWGKRVDKLIVCNEWHK
LKQICAEEGVISIGYEDSVDPFVRRIHQVAKLFLFSPSAGLVSCPMAMTD
GAVKTLTSLNLYGKHKLATEAVDRLRSRDPSKAWTSGQWMTEKKGGSDVA
GGCDTYAVQIDKDTYRLHGYKWFSSAVDADVALTLARIVDSDGNALEGSR
GLSLFLLKIRDESGNLNGIQMVRLKNKLGTKQLPTAELLLDGAIAERIGD
QGRGVAGISNMLNITRIHNAVASLGYMRRIISLARDYSTKRVVFGQTQSK
WPLHTTTLAKMEVDTRGSMLLLFEAARLLGLSEAGKSSDVEAMMLRLITP
VLKLYAGKQAVPMVSEGIECFGGQGYMEDTGLPTLLRDAQVTPIWEGTTN
VLSLDVLRVFSGKENILLAFGKRVEQLLGNTKTEDEKLKKSKEAVESALK
QLQKLLVKASDSAIQGETRIDSVARHIAFTIARIYSGALLIDHASDSSVA
NQSDIEVAYRYCCEQPLIDLRWEWFASERVKADREIVFDNFT
Ligand information
Ligand IDUCC
InChIInChI=1S/C32H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h19-21,25-27,31,42-43H,4-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,25-,26-,27+,31-/m1/s1
InChIKeyIZWCGXGZGYKDHR-GRBGHKMPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCC(=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 1.9.2CCCCCCCCCCC(=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
OpenEye OEToolkits 1.9.2CCCCCCCCCCC(=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
CACTVS 3.385CCCCCCCCCCC(=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 12.01O=C(CCCCCCCCCC)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(O)(OCC1OC(C(C1OP(O)(O)=O)O)n2cnc3c2ncnc3N)=O)O
FormulaC32 H56 N7 O17 P3 S
NameS-{(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} undecanethioate;
undecanoyl coenzyme A
ChEMBL
DrugBank
ZINCZINC000096095622
PDB chain4y9j Chain A Residue 702 [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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PDB4y9j Acyl-CoA Dehydrogenase Drives Heat Adaptation by Sequestering Fatty Acids
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S161 C162 Q206 S267 V323 S327 L330 R334 N337 W463 E464
Binding residue
(residue number reindexed from 1)		S143 C144 Q188 S249 V305 S309 L312 R316 N319 W445 E446
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) M208 T209 T333 E464 R476
Catalytic site (residue number reindexed from 1) M190 T191 T315 E446 R458
Enzyme Commision number 1.3.99.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003995 acyl-CoA dehydrogenase activity
GO:0005504 fatty acid binding
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
Biological Process
GO:0006631 fatty acid metabolic process
GO:1990845 adaptive thermogenesis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4y9j, PDBe:4y9j, PDBj:4y9j
PDBsum4y9j
PubMed25981666
UniProtQ9XWZ2|ACD11_CAEEL Acyl-CoA dehydrogenase family member 11 (Gene Name=acdh-11)

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