Structure of PDB 7ctq Chain A Binding Site BS01

Receptor Information
>7ctq Chain A (length=429) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEPRIVVLGAGPAGAATAIGLRRLGYAVTVVSEWRRFAAVEGVSQRVLEG
LRHVGLGGALRQAAMPATRQVHWNGQQLHLNQEFLLDRQRFDRALRDDLQ
RAGVSVVEGRVREVVRDVGHGIRLDDGQVLQADFLVEARGRQAPLAADRL
RGPETVSLLNVWQAAPGAPASAVESLADGWAWMARLEDGRCYWQVTLDAA
GLPGKAGLADYCAARRADSALVTELFDARALASAEVHARSSTAILAGECV
GQDWIRVGDAAMAVDPLSGNGIFQSLSSALQAPVVINTLLRRPERAGLAR
QFHQQRIEQLFLRFARIGRDFYGQEQGRVGQPFWARRQGWPDMQALHVAA
DWSAVRVERRPVLRDGLVDEAEVVVTADQPLGVWHLQGVELAPAVRELQA
GRPLEAVVSGLSGEQQRMVRRWLLEQGLV
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 chain7ctq 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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PDB7ctq Functional and structural characterization of a flavoprotein monooxygenase essential for biogenesis of tryptophylquinone cofactor.
Resolution1.978 Å
Binding residue
(original residue number in PDB)		G12 P13 A14 S33 E34 E42 G43 R89 V112 R140 Q143 S158 Q195 R240 G259 D260 P267 G272 I273
Binding residue
(residue number reindexed from 1)		G11 P12 A13 S32 E33 E41 G42 R88 V111 R139 Q142 S157 Q194 R239 G258 D259 P266 G271 I272
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0004497 monooxygenase activity
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:7ctq, PDBe:7ctq, PDBj:7ctq
PDBsum7ctq
PubMed33568660
UniProtA0A1L5PQA4

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