Structure of PDB 3l2p Chain A Binding Site BS04

Receptor Information
>3l2p Chain A (length=535) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMRHKDCLLREFRKLCAMVADNPSYNTKTQIIQDFLRKGGDVYLTVKLLL
PGVIKTVYNLNDKQIVKLFSRIFNCNPDDMARDLEQGDVSETIRVFFEQS
KSFPPAAKSLLTIQEVDEFLLRLSKLTKEDEQQQALQDIASRCTANDLKC
IIRLIKHDLKMNSGAKHVLDALDPNAYEAFKASRNLQDVVERVLHNAQEV
ELSVQASLMTPVQPMLAEACKSVEYAMKKCPNGMFSEIKYDGERVQVHKN
GDHFSYFSRSLKPVLPHKVAHFKDYIPQAFPGGHSMILDSEVLLIDNKTG
KPLPFGTLGVHKKAAFQDANVCLFVFDCIYFNDVSLMDRPLCERRKFLHD
NMVEIPNRIMFSEMKRVTKALDLADMITRVIQEGLEGLVLKDVKGTYEPG
KRHWLKVKKDYLNMADTADLVVLGAFYGQGSKGGMMSIFLMGCYDPGSQK
WCTVTKCAGGHDDATLARLQNELDMVKISKAAVWEITGAEFSKSEAHTAD
GISIRFPRCTRIRDDKDWKSATNLPQLKELYQLSK
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 chain3l2p Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3l2p Human DNA Ligase III Recognizes DNA Ends by Dynamic Switching between Two DNA-Bound States.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		E419 K421 Y422 F508 K573 W586 K588 K590
Binding residue
(residue number reindexed from 1)		E237 K239 Y240 F326 K391 W404 K406 K408
Annotation score4
Enzymatic activity
Enzyme Commision number 6.5.1.1: DNA ligase (ATP).
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003909 DNA ligase activity
GO:0003910 DNA ligase (ATP) activity
GO:0005524 ATP binding
Biological Process
GO:0006281 DNA repair
GO:0006310 DNA recombination
GO:0071897 DNA biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3l2p, PDBe:3l2p, PDBj:3l2p
PDBsum3l2p
PubMed20518483
UniProtP49916|DNLI3_HUMAN DNA ligase 3 (Gene Name=LIG3)

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