Structure of PDB 6b68 Chain B Binding Site BS01

Receptor Information
>6b68 Chain B (length=265) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVA
AVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYS
DGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPPGD
ERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFP
ADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPRE
ALLAEAATCVAGVLA
Ligand information
Ligand ID9F2
InChIInChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8+/t9-,15-/m1/s1
InChIKeyVAAUVRVFOQPIGI-TYHRLYECSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)CSC3=NC(=O)C(=O)NN3C)c4csc(N)n4
OpenEye OEToolkits 2.0.6CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)c4csc(n4)N)SC2)C(=O)O
OpenEye OEToolkits 2.0.6CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C([C@@H](C3=O)NC(=O)C(=NOC)c4csc(n4)N)SC2)C(=O)O
CACTVS 3.385CO/N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSC3=NC(=O)C(=O)NN3C)c4csc(N)n4
FormulaC18 H18 N8 O7 S3
NameCeftriaxone
ChEMBLCHEMBL552182
DrugBank
ZINCZINC000008584434
PDB chain6b68 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6b68 Enzyme intermediates captured "on the fly" by mix-and-inject serial crystallography.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		P105 Y127 T217
Binding residue
(residue number reindexed from 1)		P77 Y99 T189
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S128 E168 K236 T239
Catalytic site (residue number reindexed from 1) S42 K45 S100 E140 K208 T211
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0030655 beta-lactam antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0005576 extracellular region
GO:0005886 plasma membrane
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6b68, PDBe:6b68, PDBj:6b68
PDBsum6b68
PubMed29848358
UniProtP9WKD3|BLAC_MYCTU Beta-lactamase (Gene Name=blaC)

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