Structure of PDB 6cy8 Chain B Binding Site BS01

Receptor Information
>6cy8 Chain B (length=370) 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
QLLPDLATKIAANAISEASAGSDISNLATTAQKEGDYYVLNGGKSYVTNG
SIADYYVVYATTNKKHGYLGQTAFVVPRNTPGISVGNDYHKLGLRSAPLN
QVFFDNCTIHKDYALGREGQGARIFAASMDWERCCLFAIFVGAMQRDLNQ
CIEYANTRMQGDKTISRFQAVSHRIADMGVRLESARLMLYYAAWQKSQDV
DNTKAVAMSKLAISEAFVQSGIDSIRVHGALGYLDEGRVNNSIKDALGSV
LFSGTSDIQRELICNRLGLL
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 chain6cy8 Chain B Residue 400 [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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PDB6cy8 Insights into Thiotemplated Pyrrole Biosynthesis Gained from the Crystal Structure of Flavin-Dependent Oxidase in Complex with Carrier Protein.
Resolution2.729 Å
Binding residue
(original residue number in PDB)		N123 I125 S126 G131 S132 Y156 T158 L209 L361 F362 T365 D367 I368
Binding residue
(residue number reindexed from 1)		N113 I115 S116 G121 S122 Y146 T148 L199 L351 F352 T355 D357 I358
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) I125 S126 E242 N375
Catalytic site (residue number reindexed from 1) I115 S116 E232 N365
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:6cy8, PDBe:6cy8, PDBj:6cy8
PDBsum6cy8
PubMed30620182
UniProtF2K077

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