Structure of PDB 4eue Chain A Binding Site BS01

Receptor Information
>4eue Chain A (length=398) Species: 272562 (Clostridium acetobutylicum ATCC 824) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIVKAKFVKGFIRDVHPYGCRREVLNQIDYCKKAIGFRGPKKVLIVGASS
GFGLATRISVAFGGPEAHTIGVSYETGATDRRIGTAGWYNNIFFKEFAKK
KGLVAKNFIEDAFSNETKDKVIKYIKDEFGKIDLFVYSLAAPRRKDYKTG
NVYTSRIKTILGDFEGPTIDVERDEITLKKVSSASIEEIEETRKVMGGED
WQEWCEELLYEDCFSDKATTIAYSYIGSPRTYKIYREGTIGIAKKDLEDK
AKLINEKLNRVIGGRAFVSVNKALVTKASAYIPTFPLYAAILYKVMKEKN
IHENCIMQIERMFSEKIYSNEKIQFDDKGRLRMDDLELRKDVQDEVDRIW
SNITPENFKELSDYKGYKKEFMNLNGFDLDGVDYSKDLDIELLRKLEP
Ligand information
Ligand IDNAI
InChIInChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain4eue Chain A Residue 1001 [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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PDB4eue Structures of trans-2-enoyl-CoA reductases from Clostridium acetobutylicum and Treponema denticola: insights into the substrate specificity and the catalytic mechanism
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G47 S49 S50 G51 F52 S73 Y74 E75 E110 D111 A112 S138 L139 A140 S224 K244 L274 T276 A278 S279
Binding residue
(residue number reindexed from 1)		G47 S49 S50 G51 F52 S73 Y74 E75 E110 D111 A112 S138 L139 A140 S224 K244 L274 T276 A278 S279
Annotation score4
Enzymatic activity
Enzyme Commision number 1.3.1.44: trans-2-enoyl-CoA reductase (NAD(+)).
Gene Ontology
Molecular Function
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0016491 oxidoreductase activity
GO:0016628 oxidoreductase activity, acting on the CH-CH group of donors, NAD or NADP as acceptor
GO:0050343 trans-2-enoyl-CoA reductase (NADH) activity
GO:0051287 NAD binding
Biological Process
GO:0006633 fatty acid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4eue, PDBe:4eue, PDBj:4eue
PDBsum4eue
PubMed23050861
UniProtQ97LU2|FABV_CLOAB Trans-2-enoyl-CoA reductase [NADH] (Gene Name=fabV)

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