Structure of PDB 7onk Chain B Binding Site BS01

Receptor Information
>7onk Chain B (length=505) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVRHIAIPAHRGLITDRNGEPLAVSTPVTTLWANPKELMTAKERWPQLAA
ALGQDTKLFADRIEQNAEREFIYLVRGLTPEQGEGVIALKVPGVYSIEEF
RRFYPAGEVVAHAVGFTDVDDRGREGIELAFDEWLAGVPGKRQVLKDRRG
RVIKDVQVTKNAKPGKTLALSIDLRLQYLAHRELRNALLENGAKAGSLVI
MDVKTGEILAMTNQPTYNPNNRRNLQPAAMRNRAMIDVFEPGSTVKPFSM
SAALASGRWKPSDIVDVYPGTLQIGRYTIRDVSRNSRQLDLTGILIKSSN
VGISKIAFDIGAESIYSVMQQVGLGQDTGLGFPGERVGNLPNHRKWPKAE
TATLAYGYGLSVTAIQLAHAYAALANDGKSVPLSMTRVDRVPDGVQVISP
EVASTVQGMLQQVVEAQGGVFRAQVPGYHAAGKSGTARKVRENAYRSLFA
GFAPATDPRIAMVVVIDEPSKAGYFGGLVSAPVFSKVMAGALRLMNVPPD
NLPTA
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 chain7onk Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7onk Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		E291 G293 S294 S349 Y409 S485 G486 T487 A488 R489 Y532
Binding residue
(residue number reindexed from 1)		E240 G242 S243 S298 Y358 S434 G435 T436 A437 R438 Y474
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: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:0043093 FtsZ-dependent cytokinesis
GO:0051301 cell division
GO:0071555 cell wall organization
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7onk, PDBe:7onk, PDBj:7onk
PDBsum7onk
PubMed34356681
UniProtG3XD46|FTSI_PSEAE Peptidoglycan D,D-transpeptidase FtsI (Gene Name=ftsI)

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