Structure of PDB 3kve Chain B Binding Site BS01

Receptor Information
>3kve Chain B (length=484) Species: 8705 (Vipera ammodytes ammodytes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRNPLEECFRETDYEEFLEIARNGLKKTSNPKHVVVVGAGMSGLSAAYVL
AGAGHKVTVLEASERAGGRVRTHRNSKEGWYANLGPMRIPEKHRIVREYI
RKFGLNLNEFSQENDNAWYFIKNIRKRVGEVNKDPGLLKYPVKPSEEGKS
AGQLYEESLGSAVKDLKRTNCSYILNKYDTYSTKEYLIKEGNLSPGAVDM
IGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVGGMDQLPTSMYRAIE
EKVKFNARVIKIQQNANQVTVTYQTPEKDTSSNTADYVIVCTTSRAARRI
QFEPPLPPKKQHALRSVHYRSGTKIFLTCSSKFWEDDGIHGGKSTTDLPS
RFIYYPNHNFSTGVGVIIAYGIGDDANFFQALKFKDCADIVFNDLSLIHQ
LPKEEIQSFCYPSMIQKWSLDKYAMGAITTFTPYQFQRFSEALTAPQGRI
FFAGEYTAEAHGWIDSTIKSGLTAARDVNRASEQ
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 chain3kve Chain B Residue 487 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kve Structure of native L-amino acid oxidase from Vipera ammodytes ammodytes: stabilization of the quaternary structure by divalent ions and structural changes in the dynamic active site
Resolution2.57 Å
Binding residue
(original residue number in PDB)		V39 G40 G42 S44 L62 E63 A64 G70 R71 G87 P88 M89 R90 V261 T294 Y372 W420 Y425 G456 E457 G464 W465 I466 T469
Binding residue
(residue number reindexed from 1)		V37 G38 G40 S42 L60 E61 A62 G68 R69 G85 P86 M87 R88 V259 T292 Y370 W418 Y423 G454 E455 G462 W463 I464 T467
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) P92 H223 K326
Catalytic site (residue number reindexed from 1) P90 H221 K324
Enzyme Commision number 1.4.3.2: L-amino-acid oxidase.
Gene Ontology
Molecular Function
GO:0001716 L-amino-acid oxidase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0090729 toxin activity
Biological Process
GO:0006915 apoptotic process
GO:0009063 amino acid catabolic process
GO:0031640 killing of cells of another organism
GO:0035821 modulation of process of another organism
GO:0042742 defense response to bacterium
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3kve, PDBe:3kve, PDBj:3kve
PDBsum3kve
PubMed
UniProtP0DI84|OXLA_VIPAA L-amino-acid oxidase

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