Structure of PDB 5eow Chain A Binding Site BS01

Receptor Information
>5eow Chain A (length=353) Species: 160488 (Pseudomonas putida KT2440) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QKIAIVGAGLGGAAAATLLQQAGFDVEVFEQAPAFTRLGAGIHIGPNVMK
IFRRMGLEQKLELMGSHPDFWFSRDGNTGDYLSRIPLGEFARREYGAAYI
TIHRGDLHALQIEAIQPGTVHFGKRLEKIDQVRLDFADGTHTVADIVIGA
DGIHSKIREELLGAEAPYSGWVAHRALIRQHADVFEPCVKWWSEDRHMMV
YYTTGKRDEYYFVTGVPHVDSSQEEMRAAFEGYHPTVQKLIDATESITKW
PLRNRNPLPLWSRGRLVLLGDACHPMKPHMAQGACMAIEDAAMLTRCLQE
TGLSDHRTAFALYEANRKERASQVQSVSNANTWLYSQEDPAWVYGYDLYG
QQL
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 chain5eow 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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PDB5eow Structural and Biochemical Characterization of 6-Hydroxynicotinic Acid 3-Monooxygenase, A Novel Decarboxylative Hydroxylase Involved in Aerobic Nicotinate Degradation.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V10 G11 G13 G15 E34 Q35 I46 H47 R108 L130 A158 D159 G160 R184 G293 D294 P301 A304 Q305 G306 A307 C308
Binding residue
(residue number reindexed from 1)		V6 G7 G9 G11 E30 Q31 I42 H43 R104 L126 A150 D151 G152 R175 G270 D271 P278 A281 Q282 G283 A284 C285
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:5eow, PDBe:5eow, PDBj:5eow
PDBsum5eow
PubMed27218267
UniProtQ88FY2|6HN3M_PSEPK 6-hydroxynicotinate 3-monooxygenase (Gene Name=nicC)

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