Structure of PDB 4x6t Chain A Binding Site BS01

Receptor Information
>4x6t Chain A (length=265) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVA
AVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVATGMTIGQLCDAAIRYS
DGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELARDPPGD
ERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFP
ADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPRE
ALLAEAATCVAGVLA
Ligand information
Ligand ID3Y6
InChIInChI=1S/C24H25BN4O9/c1-2-28-10-11-29(22(33)21(28)32)24(36)27-19(15-6-8-17(30)9-7-15)20(31)26-18(25(37)38)13-14-4-3-5-16(12-14)23(34)35/h3-12,18-19,30,37-38H,2,13H2,1H3,(H,26,31)(H,27,36)(H,34,35)/t18-,19+/m0/s1
InChIKeyALFFAZKBOABSLT-RBUKOAKNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN1C=CN(C(=O)N[CH](C(=O)N[CH](Cc2cccc(c2)C(O)=O)B(O)O)c3ccc(O)cc3)C(=O)C1=O
CACTVS 3.385CCN1C=CN(C(=O)N[C@@H](C(=O)N[C@@H](Cc2cccc(c2)C(O)=O)B(O)O)c3ccc(O)cc3)C(=O)C1=O
ACDLabs 12.01O=C3C(=O)N(C=CN3C(=O)NC(c1ccc(O)cc1)C(=O)NC(B(O)O)Cc2cccc(C(=O)O)c2)CC
OpenEye OEToolkits 1.9.2B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)[C@@H](c2ccc(cc2)O)NC(=O)N3C=CN(C(=O)C3=O)CC)(O)O
OpenEye OEToolkits 1.9.2B(C(Cc1cccc(c1)C(=O)O)NC(=O)C(c2ccc(cc2)O)NC(=O)N3C=CN(C(=O)C3=O)CC)(O)O
FormulaC24 H25 B N4 O9
Name3-[(2R)-2-(dihydroxyboranyl)-2-{[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}ethyl]benzoic acid
ChEMBL
DrugBank
ZINCZINC000263620239
PDB chain4x6t Chain A Residue 408 [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]
PDB4x6t Inhibiting the beta-Lactamase of Mycobacterium tuberculosis (Mtb) with Novel Boronic Acid Transition-State Inhibitors (BATSIs).
Resolution1.4 Å
Binding residue
(original residue number in PDB)		C83 S84 R115 S116 I117 S142 E182 P183 R187 T253 G254 D255
Binding residue
(residue number reindexed from 1)		C41 S42 R73 S74 I75 S100 E140 P141 R145 T211 G212 D213
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S84 K87 S142 E182 K250 T253
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4x6t, PDBe:4x6t, PDBj:4x6t
PDBsum4x6t
PubMed27622739
UniProtP9WKD3|BLAC_MYCTU Beta-lactamase (Gene Name=blaC)

[Back to BioLiP]