Structure of PDB 3w1g Chain A Binding Site BS02

Receptor Information
>3w1g Chain A (length=583) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSQTVASHVPFADLCSTLERIQKSKGRAEKIRHFREFLDSWRKFHDALHK
NHKDVTDSFYPAMRLILPQLERERMAYGIKETMLAKLYIELLNLPRDGKD
ALKLLNYRTGDFAMIAYFVLKPRCLQKGSLTIQQVNDLLDSIASNNSAKR
KDLIKKSLLQLITQSSALEQKWLIRMIIKDLKLGVSQQTIFSVFHNDAAE
LHNVTTDLEKVCRQLHDPSVGLSDISITLFSAFKPMLAAIADIEHIEKDM
KHQSFYIETKLDGERMQMHKDGDVYKYFSRNGYNYTDQFGASPTEGSLTP
FIHNAFKADIQICILDGEMMAYNPNTQTFMQKGTKFDIKRMVEDSDLQTC
YCVFDVLMVNNKKLGHETLRKRYEILSSIFTPIPGRIEIVQKTQAHTKNE
VIDALNEAIDKREEGIMVKQPLSIYKPDKRGEGWLKIKPEYVSMDELDIL
IVGGYWGKGSGMMSHFLCAVAEKPPPSVFHTLSRVGSGCTMKELYDLGLK
LAKYWKPFHRKAPPSSILCGTEKPEVYIEPCNSVIVQIKAAEIVPSDMYK
TGCTLRFPRIEKIRDDKEWHECMTLDDLEQLRG
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3w1g Chain A Residue 701 [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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PDB3w1g Structure of the catalytic region of DNA ligase IV in complex with an artemis fragment sheds light on double-strand break repair
Resolution2.55 Å
Binding residue
(original residue number in PDB)		T272 K273 L274 D275 E331 F367 E427 M430 K432 W447 K449 K451
Binding residue
(residue number reindexed from 1)		T259 K260 L261 D262 E318 F354 E414 M417 K419 W434 K436 K438
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:0051103 DNA ligation involved in DNA repair
GO:0071897 DNA biosynthetic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3w1g, PDBe:3w1g, PDBj:3w1g
PDBsum3w1g
PubMed23523427
UniProtP49917|DNLI4_HUMAN DNA ligase 4 (Gene Name=LIG4)

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