Structure of PDB 6af6 Chain A Binding Site BS01

Receptor Information
>6af6 Chain A (length=383) Species: 104623 (Prodigiosinella confusarubida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDFNLSNSQSDIYESAYRFACDVLDQDAQTRISQKILSTELWKKAAAYGF
AHGPVSHQFGGSELGALDTALMIEALGKGSRDIGLSFSLCAHLCACVIPL
YRFGSSELKDKYLESLVTGKLIAANAATEPDAGSDIYNMQATAQPCEGGY
ILNGKKIFITNAPIADVFIIYAKTNPDHGFLGVSAFLIEKGTPGLNVGEV
IPKDCLSNCPWSEIVFNDIFIPQSQRIGMEGAGGAIFHDSMIWAKGCLSA
LFVGGLARLLETTLEYAKARQQFGKAIGQFQSVSNRIIDMKLRLEQCRLM
LYRACWKHDQGQDAEADIAMSKLLISEYAVQSGLDAIQTFGGAAMDQELG
LVRHLLNMIPSRIFSGTNDIQKEIIARKLGLRG
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 chain6af6 Chain A Residue 501 [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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PDB6af6 Crystal Structure of PigA: A Prolyl Thioester-Oxidizing Enzyme in Prodigiosin Biosynthesis.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		N125 A127 T128 G133 S134 F158 I159 T160 W211 I363 F364 T367 D369 I370
Binding residue
(residue number reindexed from 1)		N125 A127 T128 G133 S134 F158 I159 T160 W211 I363 F364 T367 D369 I370
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) A127 T128 A244 R377
Catalytic site (residue number reindexed from 1) A127 T128 A244 R377
Enzyme Commision number 1.3.8.14: L-prolyl-[peptidyl-carrier protein] dehydrogenase.
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:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6af6, PDBe:6af6, PDBj:6af6
PDBsum6af6
PubMed30095206
UniProtQ5W271|PIGA_SERS3 L-prolyl-[peptidyl-carrier protein] dehydrogenase (Gene Name=pigA)

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