Structure of PDB 8s7f Chain A Binding Site BS03

Receptor Information

>8s7f Chain A (length=231) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ATLFIADLHLCAEEPAITAGFLRFLAGEARKADALYILGDLFEAWIGDDD
PNPLHHQMAAAIKAVSDSGVPCYFIHGNRDFLLGKRFARESGMTLLPEEK
VLELYGRRVLIMHGDTLCTDDAGYQAFRAKVHKPWLQTLFLALPLFVRKR
IAARMRANAIMDVNQNAVVSAMEKHQVQWLIHGHTHRPAVHELIANQQTA
FRVVLGAWHTEGSMVKVTADDVELIHFPFHH

Ligand information

Ligand ID

A1H5P

InChI

InChI=1S/C25H26Cl2N4O5S2/c1-29(37(2,33)34)24-6-4-3-5-23(24)25(32)28-20-7-9-22(10-8-20)38(35,36)31-13-11-30(12-14-31)21-16-18(26)15-19(27)17-21/h3-10,15-17H,11-14H2,1-2H3,(H,28,32)

InChIKey

TYKCMUORLPNJOQ-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCN(CC3)c4cc(cc(c4)Cl)Cl)S(=O)(=O)C
CACTVS 3.385	CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4cc(Cl)cc(Cl)c4)[S](C)(=O)=O

Formula

C25 H26 Cl2 N4 O5 S2

Name

N-[4-[4-[3,5-bis(chloranyl)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide

ChEMBL

DrugBank

ZINC

PDB chain

8s7f Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	8s7f Design, synthesis, and in vitro biological evaluation of meta-sulfonamidobenzamide-based antibacterial LpxH inhibitors.
Resolution	1.6 Å
Binding residue (original residue number in PDB)	A45 W46 N79 R80 F82 Y125 F128 V132 Q138 F141 M156 R157
Binding residue (residue number reindexed from 1)	A44 W45 N78 R79 F81 Y124 F127 V131 Q137 F140 M155 R156
Annotation score	1

External links

PDB	RCSB:8s7f, PDBe:8s7f, PDBj:8s7f
PDBsum	8s7f
PubMed	39236497
UniProt	Q8FK47\|LPXH_ECOL6 UDP-2,3-diacylglucosamine hydrolase (Gene Name=lpxH)

[Back to BioLiP]