Structure of PDB 2owo Chain A Binding Site BS04

Receptor Information
>2owo Chain A (length=586) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MESIEQQLTELRTTLRHHEYLYHVMDAPEIPDAEYDRLMRELRELETKHP
ELITPDSPTQRVGAAPLAAFSQIRHEVPMLSLDNVFDEESFLAFNKRVQD
RLKNNEKVTWCCELKLDGLAVSILYENGVLVSAATRGDGTTGEDITSNVR
TIRAIPLKLHGENIPARLEVRGEVFLPQAGFEKINEDARRTGGKVFANPR
NAAAGSLRQLDPRITAKRPLTFFCYGVGVLEGGELPDTHLGRLLQFKKWG
LPVSDRVTLCESAEEVLAFYHKVEEDRPTLGFDIDGVVIKVNSLAQQEQL
GFVARAPRWAVAFKFPAQEQMTFVRDVEFQVGRTGAITPVARLEPVHVAG
VLVSNATLHNADEIERLGLRIGDKVVIRRAGDVIPQVVNVVLSERPEDTR
EVVFPTHCPVCGSDVERVEGEAVARCTGGLICGAQRKESLKHFVSRRAMD
VDGMGDKIIDQLVEKEYVHTPADLFKLTAGKLTGLERMGPKSAQNVVNAL
EKAKETTFARFLYALGIREVGEATAAGLAAYFGTLEALEAASIEELQKVP
DVGIVVASHVHNFFAEESNRNVISELLAEGVHWPAP
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 chain2owo Chain D Residue 53 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2owo Last Stop on the Road to Repair: Structure of E. coli DNA Ligase Bound to Nicked DNA-Adenylate.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S81 L82 E113 K115 A120 E173 Y225 V288 K290
Binding residue
(residue number reindexed from 1)		S81 L82 E113 K115 A120 E173 Y225 V288 K290
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y225 T427
Catalytic site (residue number reindexed from 1) Y225 T427
Enzyme Commision number 6.5.1.2: DNA ligase (NAD(+)).
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003911 DNA ligase (NAD+) activity
GO:0005515 protein binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
GO:0070403 NAD+ binding
Biological Process
GO:0006259 DNA metabolic process
GO:0006260 DNA replication
GO:0006266 DNA ligation
GO:0006281 DNA repair
GO:0006288 base-excision repair, DNA ligation
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2owo, PDBe:2owo, PDBj:2owo
PDBsum2owo
PubMed17466627
UniProtP15042|DNLJ_ECOLI DNA ligase (Gene Name=ligA)

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