Structure of PDB 8uiv Chain A Binding Site BS01

Receptor Information
>8uiv Chain A (length=375) Species: 160488 (Pseudomonas putida KT2440) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRQKIAIVGAGLGGAAAATLLQQAGFDVEVFEQAPAFTRLGAGIQIGPNV
MKIFRRMGLEQKLELMGSHPDFWFSRDGNTGDYLSRIPLGEFARREYGAA
YITIHRGDLHALQIEAIQPGTVHFGKRLEKIVDEGDQVRLDFADGTHTVA
DIVIGADGIHSKIREELLGAEAPIYSGWVAHRALIRGVNLAQHADVFEPC
VKWWSEDRHMMVYYTTGKRDEYYFVTGVPHEAWDFQGAFVDSSQEEMRAA
FEGYHPTVQKLIDATESITKWPLRNRNPLPLWSRGRLVLLGDACHPMKPH
MAQGACMAIEDAAMLTRCLQETGLSDHRTAFALYEANRKERASQVQSVSN
ANTWLYSQEDPAWVYGYDLYGQQLE
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 chain8uiv Chain A 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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PDB8uiv Ligand bound structure of a 6-hydroxynicotinic acid 3-monooxygenase provides mechanistic insights.
Resolution1.511 Å
Binding residue
(original residue number in PDB)		V10 G11 G15 E34 Q35 I46 Q47 R108 R129 L130 A158 D159 G160 R184 G293 D294 P301 A304 G306 A307 C308
Binding residue
(residue number reindexed from 1)		V8 G9 G13 E32 Q33 I44 Q45 R106 R127 L128 A156 D157 G158 R182 G291 D292 P299 A302 G304 A305 C306
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.13.114: 6-hydroxynicotinate 3-monooxygenase.
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:8uiv, PDBe:8uiv, PDBj:8uiv
PDBsum8uiv
PubMed38104959
UniProtQ88FY2|6HN3M_PSEPK 6-hydroxynicotinate 3-monooxygenase (Gene Name=nicC)

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