Structure of PDB 6cxt Chain B Binding Site BS01

Receptor Information

>6cxt Chain B (length=372) Species: 717774 (Marinomonas mediterranea MMB-1)

MNFEWTHEQAELFEHALRFGKELGFPRDNWNALGDFGYFGLPIPEKYAKD
GSGFDILTTIKIIEGLGQSCTDTGLLFAGAAHTFACSMPILEHGSETLKH
QLLPDLATGRKIAANAISEASAGSDISNLATTAQKEGDYYVLNGGKSYVT
NGSIADYYVVYATTNKKHGYLGQTAFVVPRNTPGISVGNDYHKLGLRSAP
LNQVFFDNCTIHKDYALGREGQGARIFAASMDWERCCLFAIFVGAMQRDL
NQCIEYANTRMQGDKTISRFQAVSHRIADMGVRLESARLMLYYAAWQKSQ
DVDNTKAVAMSKLAISEAFVQSGIDSIRVHGALGYLDEGRVNNSIKDALG
SVLFSGTSDIQRELICNRLGLL

Ligand information

• Ligand ID: FK4
• InChI: InChI=1S/C16H26N3O7PS/c1-16(2,10-26-27(24)25)13(21)14(22)19-7-5-12(20)18-8-9-28-15(23)11-4-3-6-17-11/h3-4,6,13,17,21,27H,5,7-10H2,1-2H3,(H,18,20)(H,19,22)(H,24,25)/t13-/m0/s1
• InChIKey: IYPOXHCBZKSEJQ-ZDUSSCGKSA-N
• SMILES:
  ACDLabs 12.01: OP(OCC(C)(C)C(O)C(NCCC(=O)NCCSC(=O)c1cccn1)=O)=O
  OpenEye OEToolkits 2.0.6: CC(C)(COP(=O)O)C(C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1)O
  OpenEye OEToolkits 2.0.6: CC(C)(COP(=O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1)O
  CACTVS 3.385: CC(C)(CO[PH](O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1[nH]ccc1
  CACTVS 3.385: CC(C)(CO[PH](O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1[nH]ccc1
• Formula: C16 H26 N3 O7 P S
• Name: S-[2-({N-[(2R)-2-hydroxy-4-{[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] 1H-pyrrole-2-carbothioate
• PDB chain: 6cxt Chain A Residue 100

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6cxt Insights into Thiotemplated Pyrrole Biosynthesis Gained from the Crystal Structure of Flavin-Dependent Oxidase in Complex with Carrier Protein.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): A89 N123 S132 F235 M239 E242 R243 F362 S363 G364 I368
• Binding residue (residue number reindexed from 1): A81 N115 S124 F227 M231 E234 R235 F354 S355 G356 I360
• Annotation score: 1

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

External links

• PDB: RCSB:6cxt, PDBe:6cxt, PDBj:6cxt
• PDBsum: 6cxt
• PubMed: 30620182
• UniProt: F2K077