Structure of PDB 6rce Chain I Binding Site BS04

Receptor Information
>6rce Chain I (length=432) Species: 1219 (Prochlorococcus marinus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELFKEEIIHQLELHPSRLDKEKIISEAMEDGIDDFFEGIRMALDPLVTFG
VKIVPEKESEKSQNFLWEDFRKLANKLMQRELTGHAARDAILTAMESATK
EEWNGFYRRVLIKDLRCGVSEKTINKIAKKFPKYAIPIFSCPLAHDSANH
EKKMIGKKQIEIKLDGVRVLTIIRQNKVEMFSRNGKQFHNFGHIILEIEN
VLKEDPAPYDLVLDGEVMSANFQDLMKQVHRKDGKQTKDAVLHLFDLCPL
ENFQKGRWNTKQTARSLLVKKWVAKHSLLLKHIQTLEWENVDLDTIQGQK
RFVELNKSAVEGGYEGVMIKDPDGMYECKRTHSWLKAKPFIEVTLKVVSV
EEGTGRNKGRLGAILVEGEDDGYEYSLSCGSGFSDIQREEYWSKRKHLLG
QLVEIRADAKTKSKDGVAFSLRFPRFKCFRGF
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 chain6rce Chain D Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6rce Structural intermediates of a DNA-ligase complex illuminate the role of the catalytic metal ion and mechanism of phosphodiester bond formation.
Resolution1.946 Å
Binding residue
(original residue number in PDB)		K167 L168 R172 E220 F249 M322 K324 K340
Binding residue
(residue number reindexed from 1)		K163 L164 R168 E216 F245 M318 K320 K336
Annotation score4
Enzymatic activity
Enzyme Commision number 6.5.1.1: DNA ligase (ATP).
Gene Ontology
Molecular Function
GO:0000166 nucleotide 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:0006281 DNA repair
GO:0006310 DNA recombination

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6rce, PDBe:6rce, PDBj:6rce
PDBsum6rce
PubMed31312841
UniProtA0A0A2ACP7

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