Structure of PDB 7onw Chain A Binding Site BS01

Receptor Information
>7onw Chain A (length=485) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRVQQVSTSRGMITDRSGRPLAVSVPVKAIWADPKEVHDAGGISVGDRWK
ALANALNIPLDQLSARINANPKGRFIYLARQVNPDMADYIKKLKLPGIHL
REESRRYYPSGEVTAHLIGFTNVDSQGIEGVEKSFDKWLTGQAAHNLALS
IDERLQALVYRELNNAVAFNKAESGSAVLVDVNTGEVLAMANSPSYNPNN
LSGTPKEAMRNRTITDVFEPGSTVKPMVVMTALQRGVVRENSVLNTIPYR
INGHEIKDVARYSELTLTGVLQKSSNVGVSKLALAMPSSALVDTYSRFGL
GKATNLGLVGERSGLYPQKQRWSDIERATFSFGYGLMVTPLQLARVYATI
GSYGIYRPLSITKVDPPVPGERVFPESIVRTVVHMMESVALPGGGGVKAA
IKGYRIAIKTGTAKKVGPDGRYINKYIAYTAGVAPASQPRFALVVVINDP
QAGKYYGGAVSAPVFGAIMGGVLRTMNIEPDALTT
Ligand information
Ligand IDVL5
InChIInChI=1S/C25H34N8O10S2/c1-25(2,33-43-45(38,39)40)19(11-34)31-22(35)20(17-13-44-24(27)30-17)32-42-18(23(36)37)12-41-16-7-5-14(6-8-16)21(26)29-15-4-3-9-28-10-15/h5-8,11,13,15,18-19,28,33H,3-4,9-10,12H2,1-2H3,(H2,26,29)(H2,27,30)(H,31,35)(H,36,37)(H,38,39,40)/b32-20-/t15-,18+,19-/m1/s1
InChIKeyNFNVPYWCKFTXAX-OOLKDPNPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C(C=O)NC(=O)C(=NOC(COc1ccc(cc1)C(=N)NC2CCCNC2)C(=O)O)c3csc(n3)N)NOS(=O)(=O)O
CACTVS 3.385CC(C)(NO[S](O)(=O)=O)[CH](NC(=O)C(=NO[CH](COc1ccc(cc1)C(=N)N[CH]2CCCNC2)C(O)=O)c3csc(N)n3)C=O
CACTVS 3.385CC(C)(NO[S](O)(=O)=O)[C@H](NC(=O)C(=N\O[C@@H](COc1ccc(cc1)C(=N)N[C@@H]2CCCNC2)C(O)=O)/c3csc(N)n3)C=O
OpenEye OEToolkits 2.0.7[H]/N=C(/c1ccc(cc1)OC[C@@H](C(=O)O)O/N=C(/c2csc(n2)N)\C(=O)N[C@H](C=O)C(C)(C)NOS(=O)(=O)O)\N[C@@H]3CCCNC3
FormulaC25 H34 N8 O10 S2
Name(2S)-2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S)-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[N-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid;
AIC499 (bound)
ChEMBL
DrugBank
ZINC
PDB chain7onw Chain A Residue 601 [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]
PDB7onw Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		E304 G306 S307 V344 S359 F417 G418 Y419 T495 G496 T497 A498 K499 Y541
Binding residue
(residue number reindexed from 1)		E219 G221 S222 V259 S274 F332 G333 Y334 T410 G411 T412 A413 K414 Y456
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.16.4: serine-type D-Ala-D-Ala carboxypeptidase.
Gene Ontology
Molecular Function
GO:0004180 carboxypeptidase activity
GO:0005515 protein binding
GO:0008658 penicillin binding
GO:0008955 peptidoglycan glycosyltransferase activity
GO:0009002 serine-type D-Ala-D-Ala carboxypeptidase activity
Biological Process
GO:0000917 division septum assembly
GO:0006508 proteolysis
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0009410 response to xenobiotic stimulus
GO:0043093 FtsZ-dependent cytokinesis
GO:0051301 cell division
GO:0071555 cell wall organization
Cellular Component
GO:0005886 plasma membrane
GO:0032153 cell division site
GO:1990586 divisome complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7onw, PDBe:7onw, PDBj:7onw
PDBsum7onw
PubMed34356681
UniProtP0AD68|FTSI_ECOLI Peptidoglycan D,D-transpeptidase FtsI (Gene Name=ftsI)

[Back to BioLiP]