Structure of PDB 1t3q Chain C Binding Site BS01

Receptor Information
>1t3q Chain C (length=285) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKFPAFSYRAPASLQEVIQVLADDPDARIIAGGQSLLPLLAFRLVYPSCL
VDLRNVSELFEISQSAGILSVGAMVTHFRNKTDPTVAKCVPILPKVLAHV
AHQAVRNRGTLGGSLAHADAGAEMPFLMATLGATMYIASSAGVRSVSATD
FMKGHYFTDLEAGEVLVRVEIPIPALHWEFDEYARRKGDYALVMAAAGLS
MQGGRCVAARIALGAVEERAHQAIRANDFLVGKVIDESTAATAAELATEG
LEPRSDIHGSRDLRLSLAKAITQRVILKAAQGAMY
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 chain1t3q Chain C Residue 4931 [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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PDB1t3q Active site geometry and substrate recognition of the molybdenum hydroxylase quinoline 2-oxidoreductase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I29 A31 G32 G33 Q34 S35 L36 V100 A101 V105 T110 G113 S114 A116 A122 E123 L166 Y190
Binding residue
(residue number reindexed from 1)		I29 A31 G32 G33 Q34 S35 L36 V100 A101 V105 T110 G113 S114 A116 A122 E123 L166 Y190
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.99.17: quinoline 2-oxidoreductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:1t3q, PDBe:1t3q, PDBj:1t3q
PDBsum1t3q
PubMed15296736
UniProtP72222

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