Structure of PDB 6lqb Chain A Binding Site BS01

Receptor Information

>6lqb Chain A (length=267) Species: 83332 (Mycobacterium tuberculosis H37Rv)

LTFQTSSPAHLTMPYVMPGDGEVVGVGEPVAIRFDENIADRGAAEKAIKI
TTNPPVEGAFYWLNNREVRWRPEHFWKPGTAVDVAVNTYGVDLGEGMFGE
DNVQTHFTIGDEVIATADDNTKILTVRVNGEVVKSMPTSMGKDSTPTANG
IYIVGSRYKHIIMDSSTYGVPVNSPNGYRTDVDWATQISYSGVFVHSAPW
SVGAQGHTNTSHGCLNVSPSNAQWFYDHVKRGDIVEVVNTVGGTLPGIDG
LGDWNIPWDQWRAGNAK

Ligand information

• Ligand ID: 2RG
• InChI: InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,19,23,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-,19+/m1/s1
• InChIKey: RALHTEQYPKBGFO-SAGZMZRGSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CC(NC2)C(=O)Nc3cccc(c3)C(=O)O
  OpenEye OEToolkits 1.7.6: C[C@H]1[C@@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O
  CACTVS 3.370: C[CH](O)[CH](C=O)[CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O
  ACDLabs 12.01: O=C(O)c1cc(ccc1)NC(=O)C3NCC(SC2C(=NC(C2C)C(C=O)C(O)C)C(=O)O)C3
  CACTVS 3.370: C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O
• Formula: C22 H27 N3 O7 S
• Name: (2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid;
  ERTAPENEM, bound form POST-ISOMERIZED
• ZINC: ZINC000058631760
• PDB chain: 6lqb Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6lqb A New State I-plus Observed for the L,D-transpeptidase LdtMt2-ertapenem Adduct
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): M303 Y308 Y318 S331 G332 H352 C354
• Binding residue (residue number reindexed from 1): M163 Y168 Y178 S191 G192 H212 C214
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.3.2.-

Gene Ontology

Molecular Function

• GO:0016740 transferase activity

External links

• PDB: RCSB:6lqb, PDBe:6lqb, PDBj:6lqb
• PDBsum: 6lqb
• UniProt: I6Y9J2|LDT2_MYCTU L,D-transpeptidase 2 (Gene Name=ldtB)