Structure of PDB 7c9m Chain B Binding Site BS02

Receptor Information
>7c9m Chain B (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 B 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)		G128 D151 I152 I198
Binding residue
(residue number reindexed from 1)		G123 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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