Structure of PDB 1w6u Chain A Binding Site BS02

Receptor Information
>1w6u Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTEALQSKFFSPLQKAMLPPNSFQGKVAFITGGGTGLGKGMTTLLSSLGA
QCVIASRKMDVLKATAEQISSQTGNKVHAIQCDVRDPDMVQNTVSELIKV
AGHPNIVINNAAGNFISPTERLSPNAWKTITDIVLNGTAFVTLEIGKQLI
KAQKGAAFLSITTIYAETGSGFVVPSASAKAGVEAMSKSLAAEWGKYGMR
FNVIQPGPIKTLDPTGTFEKEMIGRIPCGRLGTVEELANLAAFLCSDYAS
WINGAVIKFDGGEEVLISGEFNDLRKVTKEQWDTIEEL
Ligand information
Ligand IDHXC
InChIInChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1
InChIKeyOEXFMSFODMQEPE-HDRQGHTBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCC(=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 3.341CCCCCC(=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)CCCCC
CACTVS 3.341CCCCCC(=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 1.5.0CCCCCC(=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
FormulaC27 H46 N7 O17 P3 S
NameHEXANOYL-COENZYME A
ChEMBL
DrugBankDB02563
ZINCZINC000008551760
PDB chain1w6u Chain A Residue 1330 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1w6u Structure and Reactivity of Human Mitochondrial 2,4-Dienoyl-Coa Reductase: Enzyme-Ligand Interactions in a Distinctive Short-Chain Reductase Active Site
Resolution1.75 Å
Binding residue
(original residue number in PDB)		N148 F149 S157 N159 T163 Y199 P242
Binding residue
(residue number reindexed from 1)		N114 F115 S123 N125 T129 Y165 P208
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) G70 T196 A200 V207 P209 K214
Catalytic site (residue number reindexed from 1) G36 T162 A166 V173 P175 K180
Enzyme Commision number 1.3.1.124: 2,4-dienoyl-CoA reductase [(3E)-enoyl-CoA-producing].
Gene Ontology
Molecular Function
GO:0008670 2,4-dienoyl-CoA reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0070402 NADPH binding
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006635 fatty acid beta-oxidation
GO:0120162 positive regulation of cold-induced thermogenesis
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005829 cytosol
GO:1902494 catalytic complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1w6u, PDBe:1w6u, PDBj:1w6u
PDBsum1w6u
PubMed15531764
UniProtQ16698|DECR_HUMAN 2,4-dienoyl-CoA reductase [(3E)-enoyl-CoA-producing], mitochondrial (Gene Name=DECR1)

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