Structure of PDB 4e0v Chain B Binding Site BS01

Receptor Information
>4e0v Chain B (length=480) Species: 8726 (Bothrops jararacussu) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRNPLEECFRETDYEEFLEIAKNGLSTTSNPKRVVIVGAGMSGLSAAYVL
ANAGHQVTVLEASERAGGQVKTYRNEKEGWYANLGPMRLPEKHRIVREYI
RKFGLQLNEFSQENENAWYFIKNIRKRVGEVNKDPGVLDYPVKPSEVGKS
AGQLYEESLQKAVEELRRTNCSYMLNKYDTYSTKEYLLKEGNLSPGAVDM
IGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVGGMDKLPTSMYQAIQ
EKVHLNARVIKIQQDVKEVTVTYQTSEKETLSVTADYVIVCTTSRAARRI
KFEPPLPPKKAHALRSVHYRSGTKIFLTCTKKFWEDDGIHGGKSTTDLPS
RFIYYPNHNFPNGVGVIIAYGIGDDANYFEALDFEDCGDIVINDLSLIHQ
LPKEEIQAICRPSMIQRWSLDKYAMGGITTFTPYQFQHFSEALTAPVDRI
YFAGEYTAQAHGWIASTIKSGPEGLDVNRA
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 chain4e0v Chain B Residue 501 [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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PDB4e0v Structural insights into selectivity and cofactor binding in snake venom L-amino acid oxidases.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		G40 G42 M43 E63 A64 S65 G70 Q71 V72 G87 P88 R90 R260 V261 T294 K326 E457 G464 W465 I466 T469
Binding residue
(residue number reindexed from 1)		G38 G40 M41 E61 A62 S63 G68 Q69 V70 G85 P86 R88 R258 V259 T292 K324 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:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:4e0v, PDBe:4e0v, PDBj:4e0v
PDBsum4e0v
PubMed22490662
UniProtQ6TGQ9|OXLA1_BOTJR L-amino-acid oxidase BjussuLAAO-I (Fragment)

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