Structure of PDB 3we0 Chain A Binding Site BS01

Receptor Information
>3we0 Chain A (length=540) Species: 306 (Pseudomonas sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKPITIFGPDFPFAFDDWLEHPAGLGSIPAARHGEEVAIVGAGIAGLVAA
YELMKLGLKPVVYEASKMGGRLRSQAFNGTDGIIAELGGMRFPVSSTAFY
HYVDKLGLETKPFPNPLTPASRSTVIDLEGQTYYAEKAADLPALFQEVTD
AWADALESGARFGDIQQAIRDRDVPRLKELWNTLVPLWDDRTFYDFVATS
KAFAKLSFQHREVFGQVGFGTGGWDSDFPNSMLEIFRVVMTNCDDHQHLV
VGGVEQVPQGIWRHVPERCAHWPEGTSLSSLHGGAPRTGVKRIARASDGR
LAVTDNWGDCRHYAAVLTTCQSWLLTTQIDCEESLFSQKMWMALDRTRYM
QSSKTFVMVDRPFWKDKDPETGRDLMSMTLTDRLTRGTYLFDNGDDKPGV
ICLSYAWHPVEKRVQLALDALKKIYPKTDIAGHIIGDPITISWEADPHFL
GAFKGALPGHYRYNQRMYAHFMQAQMPVEQRGIFIAGDDVSWTPAWVEGA
VQTSLNAVWGIMNHFGGKTHADNPGPGDVFDEIGQIALAD
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 chain3we0 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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PDB3we0 Mutational and crystallographic analysis of l-amino acid oxidase/monooxygenase from Pseudomonas sp. AIU 813: Interconversion between oxidase and monooxygenase activities
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V51 G52 G54 I55 A56 E75 A76 G81 R82 G99 G100 R102 F103 V301 C331 I340 W463 H468 F469 A472 G507 D508 A515 W516 V517 A520
Binding residue
(residue number reindexed from 1)		V40 G41 G43 I44 A45 E64 A65 G70 R71 G88 G89 R91 F92 V290 C320 I329 W443 H448 F449 A452 G487 D488 A495 W496 V497 A500
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E245 K365
Catalytic site (residue number reindexed from 1) E234 K354
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
GO:0050067 lysine 2-monooxygenase activity
GO:0050361 tryptophan 2-monooxygenase activity
Biological Process
GO:0009063 amino acid catabolic process
GO:0009851 auxin biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3we0, PDBe:3we0, PDBj:3we0
PDBsum3we0
PubMed24693490
UniProtB3IVI6

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