Structure of PDB 4ufz Chain A Binding Site BS01

Receptor Information
>4ufz Chain A (length=317) Species: 727 (Haemophilus influenzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTNIQTQLDNLRKTLRQYEYEYHVLDNPSVPDSEYDRLFHQLKALELEHP
EFLTSDSPTQRVGAKPLSGFSQIRHEIPMLSLDNAFSDAEFNAFVKRIED
RLILLPKPLTFCCEPKLDGLAVSILYVNGELTQAATRGDGTTGEDITANI
RTIRNVPLQLLTDNPPARLEVRGEVFMPHAGFERLNKYALEHNEKTFANP
RNAAAGSLRQLDPNITSKRPLVLNAYGIGIAEGVDLPTTHYARLQWLKSI
GIPVNPEIRLCNGADEVLGFYRDIQNKRSSLGYDIDGTVLKINDIALQNE
LGFISKAPRWAIAYKFP
Ligand information
Ligand IDIA7
InChIInChI=1S/C15H15N7S/c1-15(2,3)14-20-10(13-19-4-5-23-13)8-9(17)7(6-16)11(18)21-12(8)22-14/h4-5H,1-3H3,(H4,17,18,20,21,22)
InChIKeyVDKRFQKJPXSMOG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)c1nc(c2c(c(c(nc2n1)N)C#N)N)c3nccs3
CACTVS 3.385CC(C)(C)c1nc2nc(N)c(C#N)c(N)c2c(n1)c3sccn3
FormulaC15 H15 N7 S
Name5,7-bis(azanyl)-2-tert-butyl-4-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carbonitrile
ChEMBLCHEMBL3632777
DrugBank
ZINCZINC000263621116
PDB chain4ufz Chain A Residue 1318 [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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PDB4ufz Negishi Cross-Coupling Enabled Synthesis of Novel Nad(+)-Dependent DNA Ligase Inhibitors and Sar Development.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		S81 L82 A121 R137 E174 Y226 V289 K291
Binding residue
(residue number reindexed from 1)		S81 L82 A121 R137 E174 Y226 V289 K291
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.31,IC50=0.49uM
Enzymatic activity
Catalytic site (original residue number in PDB) E114 K116 D118 Y226 K315
Catalytic site (residue number reindexed from 1) E114 K116 D118 Y226 K315
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:4ufz, PDBe:4ufz, PDBj:4ufz
PDBsum4ufz
PubMed26463129
UniProtP43813|DNLJ_HAEIN DNA ligase (Gene Name=ligA)

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