Structure of PDB 4e0v Chain A Binding Site BS01

Receptor Information
>4e0v Chain A (length=474) Species: 8726 (Bothrops jararacussu) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPLEECFRETDYEEFLEIAKNGLPKRVVIVGAGMSGLSAAYVLANAGHQV
TVLEASERAGGQVKTYRNEKEGWYANLGPMRLPEKHRIVREYIRKFGLQL
NEFSQENENAWYFIKNIRKRVGEVNKDPGVLDYPVKPSEVGKSAGQLYEE
SLQKAVEELRRTNCSYMLNKYDTYSTKEYLLKEGNLSPGAVDMIGDLLNE
DSGYYVSFIESLKHDDIFAYEKRFDEIVGGMDKLPTSMYQAIQEKVHLNA
RVIKIQQDVKEVTVTYQTSEKETLSVTADYVIVCTTSRAARRIKFEPPLP
PKKAHALRSVHYRSGTKIFLTCTKKFWEDDGIHGGKSTTDLPSRFIYYPN
HNFPNGVGVIIAYGIGDDANYFEALDFEDCGDIVINDLSLIHQLPKEEIQ
AICRPSMIQRWSLDKYAMGGITTFTPYQFQHFSEALTAPVDRIYFAGEYT
AQAHGWIASTIKSGPEGLDVNRAS
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 A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		A41 G42 S44 E63 S65 R67 A68 G70 Q71 G87 P88 R90 L91 L257 C293 T294 G429 G456 E457 G464 W465 I466 T469
Binding residue
(residue number reindexed from 1)		A32 G33 S35 E54 S56 R58 A59 G61 Q62 G78 P79 R81 L82 L248 C284 T285 G420 G447 E448 G455 W456 I457 T460
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) P92 H223 K326
Catalytic site (residue number reindexed from 1) P83 H214 K317
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)

[Back to BioLiP]