Structure of PDB 4ppr Chain A Binding Site BS01

Receptor Information
>4ppr Chain A (length=300) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLPLVVPPTPVGGNALGGCGIITAPGSAPAPGDVSAEAWLVADLDSGAVI
AARDPHGRHRPASVIKVLVAMASINTLTLNKSVAGTADDAAVEGTKVGVN
TGGTYTVNQLLHGLLMHSGNDAAYALARQLGGMPAALEKINLLAAKLGGR
DTRVATPSGLDGPGMSTSAYDIGLFYRYAWQNPVFADIVATRTFDFPGHG
DHPGYELENDNQLLYNYPGALGGKTGYTDDAGQTFVGAANRDGRRLMTVL
LHGTRQPIPPWEQAAHLLDYGFNTPAGTQIGTLIEPDPSLMSTDRRVDPQ
Ligand information
Ligand IDMER
InChIInChI=1S/C17H27N3O5S/c1-8-13(11(7-21)9(2)22)19-14(17(24)25)15(8)26-10-5-12(18-6-10)16(23)20(3)4/h7-13,18-19,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10+,11-,12+,13-/m1/s1
InChIKeyDYQHXZPAIVAJRU-HTXLXMOSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1C(NC(=C1SC2CC(NC2)C(=O)N(C)C)C(=O)O)C(C=O)C(C)O
CACTVS 3.370C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O
CACTVS 3.370C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O
ACDLabs 12.01O=C(O)C2=C(SC1CC(C(=O)N(C)C)NC1)C(C(N2)C(C=O)C(O)C)C
OpenEye OEToolkits 1.7.6C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)N(C)C)C(=O)O)[C@H](C=O)[C@@H](C)O
FormulaC17 H27 N3 O5 S
Name(4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid;
Meropenem, bound form
ChEMBL
DrugBank
ZINCZINC000103547705
PDB chain4ppr Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4ppr Subfamily-specific adaptations in the structures of two penicillin-binding proteins from Mycobacterium tuberculosis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S121 T153 S176 N178 L218 T283 G284 Y285 Q291
Binding residue
(residue number reindexed from 1)		S63 T95 S118 N120 L160 T225 G226 Y227 Q233
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.16.-
Gene Ontology
Molecular Function
GO:0009002 serine-type D-Ala-D-Ala carboxypeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ppr, PDBe:4ppr, PDBj:4ppr
PDBsum4ppr
PubMed25551456
UniProtO53380|DACB1_MYCTU D-alanyl-D-alanine carboxypeptidase DacB1 (Gene Name=dacB1)

[Back to BioLiP]