Structure of PDB 8uiq Chain A Binding Site BS01

Receptor Information
>8uiq Chain A (length=373) Species: 160488 (Pseudomonas putida KT2440) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QKIAIVGAGLGGAAAATLLQQAGFDVEVFEQAPAFTRLGAGIQIGPNVMK
IFRRMGLEQKLELMGSHPDFWFSRDGNTGDYLSRIPLGEFARREYGAAYI
TIHRGDLHALQIEAIQPGTVHFGKRLEKIVDEGDQVRLDFADGTHTVADI
VIGADGIHSKIREELLGAEAPIYSGWVAHRALIRGVNLAQHADVFEPCVK
WWSEDRHMMVYYTTGKRDEYYFVTGVPHEAWDFQGAFVDSSQEEMRAAFE
GYHPTVQKLIDATESITKWPLRNRNPLPLWSRGRLVLLGDACHPMKPHMA
QGACMAIEDAAMLTRCLQETGLSDHRTAFALYEANRKERASQVQSVSNAN
TWLYSQEDPAWVYGYDLYGQQLE
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 chain8uiq 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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PDB8uiq Ligand bound structure of a 6-hydroxynicotinic acid 3-monooxygenase provides mechanistic insights.
Resolution2.17 Å
Binding residue
(original residue number in PDB)		V10 G11 G13 G15 E34 Q35 I46 Q47 R108 L130 A158 D159 G160 G293 D294 P301 A304 G306 A307 C308
Binding residue
(residue number reindexed from 1)		V6 G7 G9 G11 E30 Q31 I42 Q43 R104 L126 A154 D155 G156 G289 D290 P297 A300 G302 A303 C304
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:8uiq, PDBe:8uiq, PDBj:8uiq
PDBsum8uiq
PubMed38104959
UniProtQ88FY2|6HN3M_PSEPK 6-hydroxynicotinate 3-monooxygenase (Gene Name=nicC)

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