Structure of PDB 6wbo Chain A Binding Site BS01

Receptor Information
>6wbo Chain A (length=555) Species: 187878 (Thermococcus gammatolerans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMRYSELAELYRRLEKTTLKTLKTKFVADFLKKTPDDLLEIVPYLILGKV
FPDWDERELGVGEKLLIKAVSMATGVPEKEIENSIKDTGDLGESVALALK
KRRQKSFFSQPLTIKRVYNTFVKVAEASGEGSQDRKMKYLANLFMDAGPE
EGKYIARTVLGTMRTGVAEGILRDAIAEAFKVKVELVERAYMLTSDFGYV
AKIAKLEGNEGLSKVSIQIGKPIRPMLAQNAASVKDALIEMGGEAAFEIK
YDGARVQVHRDGDKVIIYSRRLENVTRSIPEIVEAVKASLKPSKVIVEGE
LVAVGENGRPRPFQYVLRRFRRKYNIEEMIEKIPLELNLFDILYVNGESL
IDTKFTERRKRLEESVEESDKIKLAEQLVTKKVDEAEEFYKRALELGHEG
LMAKRLDAIYEPGNRGKKWLKIKPTMENLDLVIIGAEWGEGRRAHLLGSF
LVGAYDPESGEFVPVGKVGSGFTDEDLVEFTKMLKPLIIREEGKFVEIEP
KVVIEVTYQEIQKSPKYKSGFALRFPRYVALRENKSPEEADTIERVAQLY
ELQER
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 chain6wbo Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6wbo New structural DNA-Ligase from Thermococcus gammatolerans
Resolution2.65 Å
Binding residue
(original residue number in PDB)		I259 K260 R265 E310 F350 M412 K414 W429 K431 K433
Binding residue
(residue number reindexed from 1)		I249 K250 R255 E300 F340 M402 K404 W419 K421 K423
Annotation score4
Enzymatic activity
Enzyme Commision number 6.5.1.6: DNA ligase (ATP or NAD(+)).
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003909 DNA ligase activity
GO:0003910 DNA ligase (ATP) activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006260 DNA replication
GO:0006266 DNA ligation
GO:0006273 lagging strand elongation
GO:0006281 DNA repair
GO:0006310 DNA recombination
GO:0051301 cell division
GO:0071897 DNA biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6wbo, PDBe:6wbo, PDBj:6wbo
PDBsum6wbo
PubMed
UniProtC5A7K8

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