Structure of PDB 2e0i Chain B Binding Site BS01

Receptor Information
>2e0i Chain B (length=431) Species: 273063 (Sulfurisphaera tokodaii str. 7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDCIFIFRRDLRLEDNTGLNYALSECDRVIPVFIADPRQLINNPYKSEFA
VSFMINSLLELDDELRKKGSRLNVFFGEAEKVVSRFFNKVDAIYVNEDYT
PFSISRDEKIRKVCEENGIEFKAYEDYLLTPKSLFHHRNFTSFYNEVSKV
KVREPETMEGSFDVTDSSMNVDFLLTFKKIESPLFRGGRREGLYLLHRNV
DFRRRDYPAENNNYRLSPHLKFGTISMREAYYTQKGKEEFVRELYWRDFF
TLLAYYNPHVFGHCYRREYDNISWENNESYFEAWKEGRTGYPIIDAGMRM
LNSTGYINGRVRMLVAFFLVKVLFVDWRWGERYFATKLVDYDPAINNGNW
QWIASTGVDYMFRVFNPWKQQEKFDPEAKFIKEWVEELKDVPPSIIHSIY
KTKVPGYPSPIVNWLERVNYVKSEYKNVKAV
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 chain2e0i Chain B Residue 1300 [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]
PDB2e0i Crystal Structure of Archaeal Photolyase from Sulfolobus tokodaii with Two FAD Molecules: Implication of a Novel Light-harvesting Cofactor
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F202 N213 R215 S217 E243 W246 R247 Y306 G309 R312 M313 F334 D340 D342 I345 N346 N349
Binding residue
(residue number reindexed from 1)		F202 N213 R215 S217 E243 W246 R247 Y306 G309 R312 M313 F334 D340 D342 I345 N346 N349
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E243 W246 W274 G309 W327 W350
Catalytic site (residue number reindexed from 1) E243 W246 W274 G309 W327 W350
Enzyme Commision number 4.1.99.3: deoxyribodipyrimidine photo-lyase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003677 DNA binding
GO:0003904 deoxyribodipyrimidine photo-lyase activity
GO:0016829 lyase activity
GO:0071949 FAD binding
GO:0097159 organic cyclic compound binding
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006950 response to stress

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2e0i, PDBe:2e0i, PDBj:2e0i
PDBsum2e0i
PubMed17107688
UniProtF9VNB1

[Back to BioLiP]