Structure of PDB 3x0v Chain A Binding Site BS01

Receptor Information
>3x0v Chain A (length=509) Species: 5547 (Trichoderma viride) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELPPRKVCIVGAGVSGLYIAMILDDLKIPNLTYDIFESSSRTGGRLYTHH
FTDAKHDYYDIGAMRYPDIPSMKRTFNLFKRTGMPLIKYYLDGENTPQLY
NNHFFAKGVVDPYMVSVANGGTVPDDVVDSVGEKLQQAFGYYKEKLAEDF
DKGFDELMLVDDMTTREYLKRGGPKGEAPKYDFFAIQWMETQNTGTNLFD
QAFSESVIDSFDFDNPTKPEWYCIEGGTSLLVDAMKETLVHKVQNNKRVE
AISIDLDAPDDGNMSVKIGGKDYSGYSTVFNTTALGCLDRMDLRGLNLHP
TQADAIRCLHYDNSTKVALKFSYPWWIKDCGITCGGAASTDLPLRTCVYP
SYNLGDTGEAVLLASYTWSQDATRIGSLVKDAPPQPPKEDELVELILQNL
ARLHAEHMTYEKIKEAYTGVYHAYCWANDPNVGGAFALFGPGQFSNLYPY
LMRPAAGGKFHIVGEASSVHHAWIIGSLESAYTAVYQFLYKYKMWDYLRL
LLERWQYGL
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 chain3x0v 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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PDB3x0v Recombinant expression, molecular characterization and crystal structure of antitumor enzyme, l-lysine alpha-oxidase from Trichoderma viride.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V13 G14 G16 V17 S18 E40 S41 G47 R48 G65 A66 M67 R68 Y69 R251 V252 T286 C290 S317 W429 N434 A438 F439 E468 A475 W476 I477 S480
Binding residue
(residue number reindexed from 1)		V10 G11 G13 V14 S15 E37 S38 G44 R45 G62 A63 M64 R65 Y66 R248 V249 T283 C287 S314 W426 N431 A435 F436 E465 A472 W473 I474 S477
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D212 K319
Catalytic site (residue number reindexed from 1) D209 K316
Enzyme Commision number 1.4.3.14: L-lysine oxidase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0001716 L-amino-acid oxidase activity
GO:0016491 oxidoreductase activity
GO:0050029 L-lysine oxidase activity
Biological Process
GO:0009063 amino acid catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3x0v, PDBe:3x0v, PDBj:3x0v
PDBsum3x0v
PubMed25648943
UniProtA0A0J9X1X3

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