Structure of PDB 4eq5 Chain A Binding Site BS01

Receptor Information
>4eq5 Chain A (length=516) Species: 604354 (Thermococcus sibiricus MM 739) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLYKELVELYKRLEKTTLKTLKTKFVSDFLKSVEKPELLEVIPYLILGKV
FPDWDERELGILLIKAVSTIERVYNTLVKIAEASGAGSQDRKLKYLANLF
MDASPDEGKYLARTVLGIMRTGVAEGLLRDALADAFKVRVELVERAYMLT
SDFGFVAKVAKLEGDEGLAKVKIQVGKPIKPMLAQMAANVREALVEMGGE
AEFEIKYDGARVQVHKNGNKVLIYSRRLENVTKSIPEVVERVKEALKPEK
VIVEGELVAVEETGRPRPFQYVLRRFRRKYNIEEMIEKIPLELNLFDILY
VDGQNMIDTPFMERRKVLESVVNSNEWIKSAENLITKSPEEAEAFYHKAL
DLGHEGLMAKRLDSTYEPGNRGKKWLKIKPTMENLDLVVLGAEWGEGRRS
GVLSSFLLGAYDPVKGDFVPVGKVGSGFTDEDLVEFTKMLKPLIKKEHGK
EVELEPKVVIEVAYQEIQKSPKYESGFALRFPRYIALREDKGPEDADTVQ
RLAELYQFQERLKGGR
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 chain4eq5 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4eq5 Expression, purification, crystallization and preliminary crystallographic analysis of a thermostable DNA ligase from the archaeon Thermococcus sibiricus.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		L238 E259 K261 Y262 R266 R281 E311 F351 K415 R426 K432
Binding residue
(residue number reindexed from 1)		L183 E204 K206 Y207 R211 R226 E256 F296 K360 R371 K377
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:4eq5, PDBe:4eq5, PDBj:4eq5
PDBsum4eq5
PubMed22297989
UniProtC6A2U9

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