Structure of PDB 7f8p Chain A Binding Site BS01

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 ID59I
InChIInChI=1S/C15H23NO6S/c1-7(2)22-11(19)6-23-14-8(3)12(10(5-17)9(4)18)16-13(14)15(20)21/h5,7-10,12,16,18H,6H2,1-4H3,(H,20,21)/t8-,9?,10?,12+/m1/s1
InChIKeyBCFABNCZHGBALS-QARRAHMOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C(NC(=C1SCC(=O)OC(C)C)C(=O)O)C(C=O)C(C)O
CACTVS 3.385CC(C)OC(=O)CSC1=C(N[CH]([CH]1C)[CH](C=O)C(C)O)C(O)=O
OpenEye OEToolkits 2.0.7C[C@@H]1[C@H](NC(=C1SCC(=O)OC(C)C)C(=O)O)[C@@H](C=O)C(C)O
CACTVS 3.385CC(C)OC(=O)CSC1=C(N[C@@H]([C@H]1C)[C@@H](C=O)C(C)O)C(O)=O
FormulaC15 H23 N O6 S
Name(2R,3R)-3-methyl-4-(2-oxidanylidene-2-propan-2-yloxy-ethyl)sulfanyl-2-[(2R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain7f8p Chain A Residue 601 [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)		M303 Y318 T320 H336 W340 S351 H352 C354 N356
Binding residue
(residue number reindexed from 1)		M247 Y262 T264 H280 W284 S295 H296 C298 N300
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
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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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