Structure of PDB 4fc6 Chain B Binding Site BS02

Receptor Information
>4fc6 Chain B (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPPPDVEGDDCLPAYRHLFCPDLLRDKVAFITGGGSGIGFRIAEIFMRHG
CHTVIASRSLPRVLTAARKLAGATGRRCLPLSMDVRAPPAVMAAVDQALK
EFGRIDILINCAAGNFLCPAGALSFNAFKTVMDIDTSGTFNVSRVLYEKF
FRDHGGVIVNITATLGNRGQALQVHAGSAKAAVDAMTRHLAVEWGPQNIR
VNSLAPGPISGTEGLRRLGGPQASLSTKVTASPLQRLGNKTEIAHSVLYL
ASPLASYVTGAVLVADGGAWLTFPNG
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 chain4fc6 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fc6 Studies of human 2,4-dienoyl CoA reductase shed new light on peroxisomal beta-oxidation of unsaturated fatty acids
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G116 N117 F118 S126 N128 A129 T132 L167 R219
Binding residue
(residue number reindexed from 1)		G114 N115 F116 S124 N126 A127 T130 L165 R217
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) G39 A165 Q175 H177 A178 K182
Catalytic site (residue number reindexed from 1) G37 A163 Q173 H175 A176 K180
Enzyme Commision number 1.3.1.124: 2,4-dienoyl-CoA reductase [(3E)-enoyl-CoA-producing].
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008670 2,4-dienoyl-CoA reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0019166 trans-2-enoyl-CoA reductase (NADPH) activity
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006636 unsaturated fatty acid biosynthetic process
GO:0009062 fatty acid catabolic process
GO:0033540 fatty acid beta-oxidation using acyl-CoA oxidase
Cellular Component
GO:0005777 peroxisome
GO:0005778 peroxisomal membrane
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4fc6, PDBe:4fc6, PDBj:4fc6
PDBsum4fc6
PubMed22745130
UniProtQ9NUI1|DECR2_HUMAN Peroxisomal 2,4-dienoyl-CoA reductase [(3E)-enoyl-CoA-producing] (Gene Name=DECR2)

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