Structure of PDB 6cxt Chain B Binding Site BS02

Receptor Information
>6cxt Chain B (length=372) Species: 717774 (Marinomonas mediterranea MMB-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNFEWTHEQAELFEHALRFGKELGFPRDNWNALGDFGYFGLPIPEKYAKD
GSGFDILTTIKIIEGLGQSCTDTGLLFAGAAHTFACSMPILEHGSETLKH
QLLPDLATGRKIAANAISEASAGSDISNLATTAQKEGDYYVLNGGKSYVT
NGSIADYYVVYATTNKKHGYLGQTAFVVPRNTPGISVGNDYHKLGLRSAP
LNQVFFDNCTIHKDYALGREGQGARIFAASMDWERCCLFAIFVGAMQRDL
NQCIEYANTRMQGDKTISRFQAVSHRIADMGVRLESARLMLYYAAWQKSQ
DVDNTKAVAMSKLAISEAFVQSGIDSIRVHGALGYLDEGRVNNSIKDALG
SVLFSGTSDIQRELICNRLGLL
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 chain6cxt Chain B Residue 401 [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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PDB6cxt Insights into Thiotemplated Pyrrole Biosynthesis Gained from the Crystal Structure of Flavin-Dependent Oxidase in Complex with Carrier Protein.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N123 I125 S126 G131 S132 Y156 T158 L209 F362 T365 D367 I368
Binding residue
(residue number reindexed from 1)		N115 I117 S118 G123 S124 Y148 T150 L201 F354 T357 D359 I360
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) I125 S126 E242 N375
Catalytic site (residue number reindexed from 1) I117 S118 E234 N367
Enzyme Commision number 1.3.8.1: short-chain acyl-CoA dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003995 acyl-CoA dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0016937 short-chain fatty acyl-CoA dehydrogenase activity
GO:0050660 flavin adenine dinucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:6cxt, PDBe:6cxt, PDBj:6cxt
PDBsum6cxt
PubMed30620182
UniProtF2K077

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