Structure of PDB 5lnx Chain A Binding Site BS01

Receptor Information
>5lnx Chain A (length=367) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQVMMRKMVRDFARKEIAPAAEIMEKTDEFPFQLIKKMGKHGLMGIPVPE
QYGGAGADVVSYILAIHEISRISAAVGVILSVHTSVGTNPILYFGNEEQK
MKYIPNLASGDHLGAFALTEPHSGSDAGSLRTTAIKKGKYLLNGSKIFIT
NGGAADIYITFALTAPDQGRHGISAFIVEKNTPGFTVGKKERKLGLYGSN
TTELIFDNAEVPEANLLGKEGDGFHIAMANLNVGRIGIAAQALGIAEAAL
EHAVDYAKQRVQFGRPIAANQGISFKLADMATRAEAARHLVYHAADLHNG
LNCGKEASMAKQFASDAAVKALVQIYGGYGYMKDYPVERLLRDAKVTQIY
EGTNEIQRLIISKYLLG
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain5lnx Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lnx Crystal structure of acyl-CoA dehydrogenase (MmgC) from bacillus subtilis.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		F121 L123 T124 G129 S130 F154 T156 Y359 T362 E364
Binding residue
(residue number reindexed from 1)		F116 L118 T119 G124 S125 F148 T150 Y350 T353 E355
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L123 T124 G240 E360 K372
Catalytic site (residue number reindexed from 1) L118 T119 G234 E351 K363
Enzyme Commision number 1.3.99.-
Gene Ontology
Molecular Function
GO:0003995 acyl-CoA dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0030435 sporulation resulting in formation of a cellular spore
GO:0033539 fatty acid beta-oxidation using acyl-CoA dehydrogenase
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5lnx, PDBe:5lnx, PDBj:5lnx
PDBsum5lnx
PubMed
UniProtP45857|ACDB_BACSU Acyl-CoA dehydrogenase (Gene Name=mmgC)

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