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Receptor Information

>6kgs Chain A (length=448) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DVQPAARGSIVDRNNDRLAFTIEARAAERQDLRQYPGGSLAANVVGGIDW
DGHGLLGLEDSLDAVLAGTDGSVRHKAVHGSTVVLTLDNDIQFYVQQQVQ
QAKNLSGAHNVSAVVLDAKTGEVLAMANDNTFDPSQDIGRQGDKQLGNPA
VSSPFEPGSVNKIVAASAVIEHGLSSPDEVLQVPGSIQMGGVTVHDAWEH
GVMPYTTTGVFGKSSNVGTLMLSQRVGPERYYDMLRKFGLGQRTGVGLPG
ESAGLVPPIDQWSGSTFANLPIGQGLSMTLLQMTGMYQAIANDGVRVPPR
IIKATVAPDGSRTEEPRPDDIRVVSAQTAQTVRQMLRAVVQRDPMGYQQG
TGPTAGVPGYQMAGKTGTAQQINPGCGCYFDDVYWITFAGIATADNPRYV
IGIMLDNPARNSDGAPGHSAAPLFHNIAGWLMQRENVPLGPPLVLQAT

Ligand ID

MER

InChI

InChI=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

InChIKey

DYQHXZPAIVAJRU-HTXLXMOSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1C(NC(=C1SC2CC(NC2)C(=O)N(C)C)C(=O)O)C(C=O)C(C)O
CACTVS 3.370	C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O
CACTVS 3.370	C[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 12.01	O=C(O)C2=C(SC1CC(C(=O)N(C)C)NC1)C(C(N2)C(C=O)C(O)C)C
OpenEye OEToolkits 1.7.6	C[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

Formula

C17 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

PDB chain

6kgs Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6kgs Structures ofMycobacterium tuberculosisPenicillin-Binding Protein 3 in Complex with Fivebeta-Lactam Antibiotics Reveal Mechanism of Inactivation.
Resolution	2.309 Å
Binding residue (original residue number in PDB)	S386 A424 S441 N443 T593 G594 T595 H645
Binding residue (residue number reindexed from 1)	S159 A197 S214 N216 T366 G367 T368 H418
Annotation score	1

Enzyme Commision number

	Molecular Function
GO:0008658	penicillin binding

PDB	RCSB:6kgs, PDBe:6kgs, PDBj:6kgs
PDBsum	6kgs
PubMed	32086254
UniProt	L0T911\|PBPB_MYCTU Penicillin-binding protein PbpB (Gene Name=pbpB)

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Structure of PDB 6kgs Chain A Binding Site BS01