Structure of PDB 7c9m Chain A Binding Site BS02

Receptor Information
>7c9m Chain A (length=259) Species: 158878 (Staphylococcus aureus subsp. aureus Mu50) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NEIKLILQQYLEKFEAHYERVLQDDQYIEALETLMDDYSEFILNPIYEQQ
FNAWRDVEEKAQLIKSLQYITAQCVKQVEVIRARRLLDGQASTTGYFDNI
EHCIDEEFGQCSITSNDKLLLVGSGAYPMTLIQVAKETGASVIGIDIDPQ
AVDLGRRIVNVLAPNEDITITDQKVSELKDIKDVTHIIFSSTIPLKYSIL
EELYDLTNENVVVAMRFGDGIKAIFNYPSQETAEDKWQCVNKHMRPQQIF
DIALYKKAA
Ligand information
Ligand IDMTA
InChIInChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
InChIKeyWUUGFSXJNOTRMR-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSC)N
CACTVS 3.341CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
FormulaC11 H15 N5 O3 S
Name5'-DEOXY-5'-METHYLTHIOADENOSINE
ChEMBLCHEMBL277041
DrugBankDB02282
ZINCZINC000004228245
PDB chain7c9m Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7c9m Structural insights into the ligand recognition and catalysis of the key aminobutanoyltransferase CntL in staphylopine biosynthesis.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		K81 E84 G128 G130 D151 I152 I198
Binding residue
(residue number reindexed from 1)		K76 E79 G123 G125 D146 I147 I193
Annotation score5
Enzymatic activity
Enzyme Commision number 2.5.1.152: D-histidine 2-aminobutanoyltransferase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0030410 nicotianamine synthase activity
Biological Process
GO:0030418 nicotianamine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7c9m, PDBe:7c9m, PDBj:7c9m
PDBsum7c9m
PubMed33826776
UniProtA0A0H3JXA8|NASLD_STAAM D-histidine 2-aminobutanoyltransferase (Gene Name=cntL)

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