Structure of PDB 2e5v Chain B Binding Site BS01

Receptor Information
>2e5v Chain B (length=472) Species: 111955 (Sulfurisphaera tokodaii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIYIIGSGIAGLSAGVALRRAGKKVTLISKRIDGGSTPIAKGGVAASVGS
DDSPELHAQDTIRVGDGLCDVKTVNYVTSEAKNVIETFESWGFEFEEDLR
LEGGHTKRRVLHRTDETGREIFNFLLKLAREEGIPIIEDRLVEIRVKDGK
VTGFVTEKRGLVEDVDKLVLATGGYSYLYEYSSTQSTNIGDGMAIAFKAG
TILADMEFVQFHPTVTSLDGEVFLLTETLRGEGAQIINENGERFLFNYDK
RGELAPRDILSRAIYIEMLKGHKVFIDLSKIEDFERKFPVVAKYLARHGH
NYKVKIPIFPAAHFVDGGIRVNIRGESNIVNLYAIGEVSDSGLHGANRLA
SNSLLEGLVFGINLPRYVDSSWEGISTDDGIVHSVRISGNKTLSLKEIRR
INWENVGIIRNEEKLVKAINTYSSSTQNEAIISYLTALAAEIRKESRGNH
FREDYPYKDPNWEKRIYFKLVV
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 chain2e5v Chain B Residue 1001 [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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PDB2e5v Structure of l-aspartate oxidase from the hyperthermophilic archaeon Sulfolobus tokodaii
Resolution2.09 Å
Binding residue
(original residue number in PDB)		I5 G6 S7 G8 A10 S29 K30 R31 G35 S36 T37 A40 G42 G43 L141 A171 T172 S183 D191 H313 F314 G336 E337 S351 S353 L354
Binding residue
(residue number reindexed from 1)		I5 G6 S7 G8 A10 S29 K30 R31 G35 S36 T37 A40 G42 G43 L141 A171 T172 S183 D191 H313 F314 G336 E337 S351 S353 L354
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E102 Q210 H212 L224 E227 R230 R257 H313 F314 R348
Catalytic site (residue number reindexed from 1) E102 Q210 H212 L224 E227 R230 R257 H313 F314 R348
Enzyme Commision number 1.4.3.16: L-aspartate oxidase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008734 L-aspartate oxidase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0009435 NAD biosynthetic process
GO:0019363 pyridine nucleotide biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2e5v, PDBe:2e5v, PDBj:2e5v
PDBsum2e5v
PubMed18226609
UniProtQ972D2|NADB_SULTO L-aspartate oxidase (Gene Name=nadB)

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