Structure of PDB 8vdn Chain A Binding Site BS04

Receptor Information
>8vdn Chain A (length=637) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDPSGYNPAKNNYHPVEDACWKPGQKVPYLAVARTFEKIEEVSARLRMVE
TLSNLLRSVVALSPPDLLPVLYLSLNHLGPPQQGLALGVGDGVLLKAVAQ
ATGRQLESVRAEAAEKGDVGLVAENMLPPPPLTASGVFSKFRDIARLTGS
ASTAKKIDIIKGLFVACRHSEARFIARSLSGRLRLGLAEQSVLAALSQAV
SLTPPGQEFPPAMVDAGKGKTAEARKTWLEEQGMILKQTFCEVPDLDRII
PVLLEHGLERLPEHCKLSPGIPLKPMLAHPTRGISEVLKREAAFTCEYKY
DGQRAQIHALEGGEVKIFSRNQADNTGKYPDIISRIPKIKLPSVTSFILD
TEAVAWDREKKQIQPFQVLTTRKRKEVDASEIQVQVCLYAFDLIYLNGES
LVREPLSRRRQLLRENFVETEGEFVFATSLDTKDIEQIAEFLEQSVKDSC
EGLMVKTLDVDATYEIAKRSHNWLKLKKDYLDGVGDTLDLVVIGAYLGRG
KRAGRYGGFLLASYDEDSEELQAICKLGTGFSDEELEEHHQSLKALVLPS
PRPYVRIDGAVIPDHWLDPSAVWEVKCADLSLSPIYPAARGLVDSDKGIS
LRFPRFIRVREDKQPEQATTSAQVACLYRKQSQIQNQ
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain8vdn Chain C Residue 101 [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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PDB8vdn Structures of LIG1 provide a mechanistic basis for understanding a lack of sugar discrimination against a ribonucleotide at the 3'-end of nick DNA.
Resolution2.39 Å
Binding residue
(original residue number in PDB)		Y567 K568 Y569 R573 E621 F660 M723 K725 K744
Binding residue
(residue number reindexed from 1)		Y298 K299 Y300 R304 E352 F391 M454 K456 K475
Annotation score4
Enzymatic activity
Enzyme Commision number 6.5.1.1: DNA ligase (ATP).
External links
PDB RCSB:8vdn, PDBe:8vdn, PDBj:8vdn
PDBsum8vdn
PubMed38522520
UniProtP18858|DNLI1_HUMAN DNA ligase 1 (Gene Name=LIG1)

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