BioLiP

Receptor Information

>4fc6 Chain C (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AQPPPDVEGDDCLPAYRHLFCPDLLRDKVAFITGGGSGIGFRIAEIFMRH
GCHTVIASRSLPRVLTAARKLAGATGRRCLPLSMDVRAPPAVMAAVDQAL
KEFGRIDILINCAAGNFLCPAGALSFNAFKTVMDIDTSGTFNVSRVLYEK
FFRDHGGVIVNITATLGNRGQALQVHAGSAKAAVDAMTRHLAVEWGPQNI
RVNSLAPGPISGTEGLRRLGGPQASLSTKVTASPLQRLGNKTEIAHSVLY
LASPLASYVTGAVLVADGGAWLTFPN

Ligand ID

NAP

InChI

InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChIKey

XJLXINKUBYWONI-NNYOXOHSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341	NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341	NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0	c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N

Formula

C21 H28 N7 O17 P3

Name

NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE

PDB chain

4fc6 Chain C Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	4fc6 Studies of human 2,4-dienoyl CoA reductase shed new light on peroxisomal beta-oxidation of unsaturated fatty acids
Resolution	2.1 Å
Binding residue (original residue number in PDB)	G35 S38 G39 I40 S59 R60 S61 R64 D86 V87 C113 A114 A115 I136 I163 K182 P208 G209 T214 G216
Binding residue (residue number reindexed from 1)	G34 S37 G38 I39 S58 R59 S60 R63 D85 V86 C112 A113 A114 I135 I162 K181 P207 G208 T213 G215
Annotation score	4

Catalytic site (original residue number in PDB)	G39 A165 Q175 H177 A178 K182
Catalytic site (residue number reindexed from 1)	G38 A164 Q174 H176 A177 K181
Enzyme Commision number	1.3.1.124: 2,4-dienoyl-CoA reductase [(3E)-enoyl-CoA-producing].

	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

PDB	RCSB:4fc6, PDBe:4fc6, PDBj:4fc6
PDBsum	4fc6
PubMed	22745130
UniProt	Q9NUI1\|DECR2_HUMAN Peroxisomal 2,4-dienoyl-CoA reductase [(3E)-enoyl-CoA-producing] (Gene Name=DECR2)

[Back to BioLiP]

Structure of PDB 4fc6 Chain C Binding Site BS02