Structure of PDB 4glw Chain B Binding Site BS01

Receptor Information
>4glw Chain B (length=281) Species: 488223 (Streptococcus pneumoniae P1031) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKRMNELVALLNYRELVELETAYPEQVLADSPTHRVGGKVLDGFEKYSHQ
YPLYSLQDAFSREELDAFDARVRKEVAHPTYICELKIDGLSISLTYEKGI
LVAGVTRGDGSIGENITENLKRVKDIPLTLPEELDITVRGECYMPRASFD
QVNQARQENGEPEFANPRNAAAGTLRQLDTAVVAKRNLATFLYQEASPST
RDSQEKGLKYLEQLGFVVNPKRILAENIDEIWNFIQEVGQERENLPYDID
GVVIKVNDLASQEELGFTVKAPKWAVAYKFP
Ligand information
Ligand ID0XT
InChIInChI=1S/C8H10N6O/c1-3-7(15-2)13-6-4(11-3)5(9)12-8(10)14-6/h1-2H3,(H4,9,10,12,13,14)
InChIKeyPBUUVJRZGWWXQU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(nc2c(n1)c(nc(n2)N)N)OC
ACDLabs 12.01n1c2c(nc(OC)c1C)nc(nc2N)N
CACTVS 3.370COc1nc2nc(N)nc(N)c2nc1C
FormulaC8 H10 N6 O
Name7-methoxy-6-methylpteridine-2,4-diamine
ChEMBLCHEMBL2165173
DrugBank
ZINCZINC000000339474
PDB chain4glw Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4glw Structure-guided design, synthesis and biological evaluation of novel DNA ligase inhibitors with in vitro and in vivo anti-staphylococcal activity.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y77 L79 E107 Y216 K278 W297
Binding residue
(residue number reindexed from 1)		Y54 L56 E84 Y193 K255 W274
Annotation score1
Binding affinityMOAD: Kd=0.8uM
Enzymatic activity
Catalytic site (original residue number in PDB) E107 K109 D111 Y216 K302
Catalytic site (residue number reindexed from 1) E84 K86 D88 Y193 K279
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:4glw, PDBe:4glw, PDBj:4glw
PDBsum4glw
PubMed23006603
UniProtC1CKI0|DNLJ_STRZP DNA ligase (Gene Name=ligA)

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