Structure of PDB 7f8p Chain A Binding Site BS03

Receptor Information
>7f8p Chain A (length=351) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLVPKLTASVTDGAVGVTVDAPVSVTAADGVLAAVTMVNDNGRPVAGRLS
PDGLRWSTTEQLGYNRRYTLNATALGLGGAATRQLTFQTSSPAHLTMPYV
MPGDGEVVGVGEPVAIRFDENIADRGAAEKAIKITTNPPVEGAFYWLNNR
EVRWRPEHFWKPGTAVDVAVNTYGVDLGEGMFGEDNVQTHFTIGDEVIAT
ADDNTKILTVRVNGEVVKSMPTSMGKDSTPTANGIYIVGSRYKHIIMDSS
TYGVPVNSPNGYRTDVDWATQISYSGVFVHSAPWSVGAQGHTNTSHGCLN
VSPSNAQWFYDHVKRGDIVEVVNTVGGTLPGIDGLGDWNIPWDQWRAGNA
K
Ligand information
Ligand ID56X
InChIInChI=1S/C15H21NO6S/c1-6(2)22-9(18)5-23-13-7(3)11-10(8(4)17)14(19)16(11)12(13)15(20)21/h6-8,10-11,17H,5H2,1-4H3,(H,20,21)/t7-,8-,10-,11-/m1/s1
InChIKeyZNVHAIJDJMRLJY-YJFSRANCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SCC(=O)OC(C)C)C(=O)O)[C@@H](C)O
CACTVS 3.385CC(C)OC(=O)CSC1=C(N2[CH]([CH]1C)[CH]([CH](C)O)C2=O)C(O)=O
CACTVS 3.385CC(C)OC(=O)CSC1=C(N2[C@H]([C@H]1C)[C@@H]([C@@H](C)O)C2=O)C(O)=O
OpenEye OEToolkits 2.0.7CC1C2C(C(=O)N2C(=C1SCC(=O)OC(C)C)C(=O)O)C(C)O
FormulaC15 H21 N O6 S
Name(4R,5S,6S)-6-((R)-1-hydroxyethyl)-3-((2-isopropoxy-2-oxoethyl)thio)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain7f8p Chain A Residue 605 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7f8p Allosteric cooperation in beta-lactam binding to a non-classical transpeptidase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S296 Q327 Y330 R371
Binding residue
(residue number reindexed from 1)		S240 Q271 Y274 R315
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.2.-
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016746 acyltransferase activity
GO:0046872 metal ion binding
GO:0071972 peptidoglycan L,D-transpeptidase activity
Biological Process
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0018104 peptidoglycan-protein cross-linking
GO:0071555 cell wall organization
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7f8p, PDBe:7f8p, PDBj:7f8p
PDBsum7f8p
PubMed35475970
UniProtI6Y9J2|LDT2_MYCTU L,D-transpeptidase 2 (Gene Name=ldtB)

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