Structure of PDB 8oet Chain B Binding Site BS03

Receptor Information
>8oet Chain B (length=430) Species: 192952 (Methanosarcina mazei Go1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPKRIRALKSGKQGDGPVVYWMSRDQRAEDNWALLFSRAIAKEANVPVV
VVFCLTDEFLEAGIRQYEFMLKGLQELEVSLSRKKIPSFFLRGDPGEKIS
RFVKDYNAGTLVTDFSPLRIKNQWIEKVISGISIPFFEVDAHNVVPCWEA
SQKHEYAAHTFRPKLYALLPEFLEEFPELEPNSVTPDPLFEPWHFEPGEK
AAKKVMESFIADRLDSYGALRNDPTKNMLSNLSPYLHFGQISSQRVVLEV
EKAESNPGSKKAFLDEILIWKEISDNFCYYNPGYDGFESFPSWAKESLNA
HRNDVRSHIYTLEEFEAGKTHDPLWNASQMELLSTGKMHGYMRMYWAKKI
LEWSESPEKALEIAICLNDRYELDGRDPNGYAGIAWSIGGVHDRAWGERE
VTGKIRYMSYEGCKRKFDVKLYIEKYSALD
Ligand information
Ligand IDFDA
InChIInChI=1S/C27H35N9O15P2/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/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyYPZRHBJKEMOYQH-UYBVJOGSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2NC3=C(NC(=O)NC3=O)N(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
CACTVS 3.341Cc1cc2NC3=C(NC(=O)NC3=O)N(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
ACDLabs 10.04O=C3C=2Nc1cc(c(cc1N(C=2NC(=O)N3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)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
FormulaC27 H35 N9 O15 P2
NameDIHYDROFLAVINE-ADENINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000095099885
PDB chain8oet 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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PDB8oet Time-resolved crystallography captures light-driven DNA repair
Resolution2.11 Å
Binding residue
(original residue number in PDB)		Y252 S265 N266 S268 F298 E301 I302 W305 K306 K372 G375 R378 N403 D409 N414 G415 G418 I419
Binding residue
(residue number reindexed from 1)		Y217 S230 N231 S233 F263 E266 I267 W270 K271 K337 G340 R343 N368 D374 N379 G380 G383 I384
Annotation score1
Enzymatic activity
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
Biological Process
GO:0000719 photoreactive repair
GO:0006281 DNA repair

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8oet, PDBe:8oet, PDBj:8oet
PDBsum8oet
PubMed38033070
UniProtQ8PYK9

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