Structure of PDB 8kcm Chain B Binding Site BS03

Receptor Information
>8kcm Chain B (length=428) Species: 192952 (Methanosarcina mazei Go1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMNPKRIRALKSGKQGDGPVVYWMSRDQRAEDNWALLFSRAIAKEANVPV
VVVFCLTDEFLEAGIRQYEFMLKGLQELEVSLSRKKIPSFFLRGDPGEKI
SRFVKDYNAGTLVTDFSPLRIKNQWIEKVISGISIPFFEVDAHNVVPCWE
ASQKHEYAAHTFRPKLYALLPEFLEEFPELEPNSVTPDPLFEPWHFEPGE
KAAKKVMESFIADRLDSYGALRNDPTKNMLSNLSPYLHFGQISSQRVVLE
VEKAESNPGSKKAFLDEILIWKEISDNFCYYNPGYDGFESFPSWAKESLN
AHRNDVRSHIYTLEEFEAGKTHDPLWNASQMELLSTGKMHGYTRMYWAKK
ILEWSESPEKALEIAICLNDRYELDGRDPNGYAGIAWSIGGVHDRAWGER
EVTGKIRYMSYEGCKRKFDVKLYIEKYS
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 chain8kcm 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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PDB8kcm Visualizing the DNA repair process by a photolyase at atomic resolution
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y252 L264 S265 N266 S268 F298 E301 I302 W305 K306 K372 G375 R378 N403 D409 N414 G415
Binding residue
(residue number reindexed from 1)		Y218 L230 S231 N232 S234 F264 E267 I268 W271 K272 K338 G341 R344 N369 D375 N380 G381
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:8kcm, PDBe:8kcm, PDBj:8kcm
PDBsum8kcm
PubMed38033054
UniProtQ8PYK9

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