Structure of PDB 3uq8 Chain A Binding Site BS02

Receptor Information
>3uq8 Chain A (length=322) Species: 71421 (Haemophilus influenzae Rd KW20) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIQTQLDNLRKTLRQYEYEYHVLDNPSVPDSEYDRLFHQLKALELEHPEF
LTSDSPTQRVGAKPLSGFSQIRHEIPMLSLDNAFSDAEFNAFVARIEDRL
ILLPAPLTFCCEPKLDGLAVSILYVNGELTQAATRGDGTTGEDITANIRT
IRNVPLQLLTDNPPARLEVRGEVFMPHAGFERLNKYALEHNEKTFANPRN
AAAGSLRQLDPNITSKRPLVLNAYGIGIAEGVDLPTTHYARLQWLKSIGI
PVNPEIRLCNGADEVLGFYRDIQNKRSSLGYDIDGTVLKINDIALQNELG
FISKAPRWAIAYKFPAQEELTL
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 chain3uq8 Chain A Residue 700 [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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PDB3uq8 Structure Guided Understanding of NAD(+) Recognition in Bacterial DNA Ligases.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L82 K116 R137 E174 R201 Y226 V289 K291
Binding residue
(residue number reindexed from 1)		L80 K114 R135 E172 R199 Y224 V287 K289
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) E114 K116 D118 Y226 K315
Catalytic site (residue number reindexed from 1) E112 K114 D116 Y224 K313
Enzyme Commision number 6.5.1.2: DNA ligase (NAD(+)).
Gene Ontology
Molecular Function
GO:0003911 DNA ligase (NAD+) activity

View graph for
Molecular Function
External links
PDB RCSB:3uq8, PDBe:3uq8, PDBj:3uq8
PDBsum3uq8
PubMed22230472
UniProtP43813|DNLJ_HAEIN DNA ligase (Gene Name=ligA)

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