Structure of PDB 5yb6 Chain A Binding Site BS01

Receptor Information
>5yb6 Chain A (length=556) Species: 1355242 (Pseudomonas sp. AIU 813) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NRHPADGKKPITIFGPDFPFAFDDWLEHPAGLGSIPAARHGEEVAIVGAG
IAGLVAAYELMKLGLKPVVYEASKMGGRLRSQAFNGTDGIIAELGGMRFP
VSSTAFYHYVDKLGLETKPFPNPLTPASRSTVIDLEGQTYYAEKAADLPA
LFQEVTDAWADALESGARFGDIQQAIRDRDVPRLKELWNTLVPLWDDRTF
YDFVATSKAFAKLSFQHREVFGQVGFGTGGWDSDFPNSMLEIFRVVMTNC
DDHQHLVVGGVEQVPQGIWRHVPERCAHWPEGTSLSSLHGGAPRTGVKRI
ARASDGRLAVTDNWGDCRHYAAVLTTCQSWLLTTQIDCEESLFSQKMWMA
LDRTRYMQSSKTFVMVDRPFWKDKDPETGRDLMSMTLTDRLTRGTYLFDN
GDDKPGVICLSYAWMSDALKMLPHPVEKRVQLALDALKKIYPKTDIAGHI
IGDPITISWEADPHFLGAFKGALPGHYRYNQRMYAHFMQAQMPVEQRGIF
IAGDDVSWTPAWVEGAVQTSLNAVWGIMNHFGGKTHADNPGPGDVFDEIG
QIALAD
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 chain5yb6 Chain A Residue 601 [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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PDB5yb6 Ligand complex structures of l-amino acid oxidase/monooxygenase from
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V51 G52 I55 A56 E75 A76 G81 R82 L83 G99 G100 R102 F103 V301 L335 I340 S363 W463 F469 A472 F473 G507 D508 A515 W516 V517 A520
Binding residue
(residue number reindexed from 1)		V47 G48 I51 A52 E71 A72 G77 R78 L79 G95 G96 R98 F99 V297 L331 I336 S359 W459 F465 A468 F469 G503 D504 A511 W512 V513 A516
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E245 K365
Catalytic site (residue number reindexed from 1) E241 K361
Enzyme Commision number 1.13.12.3: tryptophan 2-monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0001716 L-amino-acid oxidase activity
GO:0004497 monooxygenase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0009063 amino acid catabolic process
GO:0009851 auxin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5yb6, PDBe:5yb6, PDBj:5yb6
PDBsum5yb6
PubMed29511608
UniProtW6JQJ6

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