Structure of PDB 4fsf Chain A Binding Site BS01

Receptor Information
>4fsf Chain A (length=501) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRHIAIPAHRGLITDRNGEPLAVSTPVTTLWANPKELMTAKERWPQLAAA
LGQDTKLFADRIEQNAEREFIYLVRGLTPEQGEGVIALKVPGVYSIEEFR
RFYPAGEVVAHAVGFTDVDDRGREGIELAFDEWLAGVPGKRQVLKDRRGR
VIKDVQVTKNAKPGKTLALSIDLRLQYLAHRELRNALLENGAKAGSLVIM
DVKTGEILAMTNQPTYNPNNRRNLQPAAMRNRAMIDVFEPGSTVKPFSMS
AALASGRWKPSDIVDVYPGTLQIGRYTIRDVSRNSRQLDLTGILIKSSNV
GISKIAFDIGAESIYSVMQQVGLGQDTGLGFPGERVGNLPNHRKWPKAET
ATLAYGYGLSVTAIQLAHAYAALANDGKSVPLSMTRVDRVPDGVQVISPE
VASTVQGMLQQVVEAQGGVFRAQVPGYHAAGKSGTARKNAYRSLFAGFAP
ATDPRIAMVVVIDEPSKAGYFGGLVSAPVFSKVMAGALRLMNVPPDNLPT
A
Ligand information
Ligand ID0W0
InChIInChI=1S/C22H24N8O13S2/c1-22(2,20(36)37)43-28-17(12-8-44-21(23)26-12)19(35)25-11(7-31)10(29-45(39,40)41)5-24-18(34)16-3-9(27-42-16)13-4-14(32)15(33)6-30(13)38/h3-4,6-8,10-11,29,33,38H,5H2,1-2H3,(H2,23,26)(H,24,34)(H,25,35)(H,36,37)(H,39,40,41)/b28-17-/t10-,11-/m1/s1
InChIKeyOFOVQVNKWTUULV-NEEHKMPWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@@H](CNC(=O)c2cc(no2)C3=CC(=O)C(=CN3O)O)NS(=O)(=O)O
ACDLabs 12.01O=C1C=C(N(O)C=C1O)c2noc(c2)C(=O)NCC(NS(=O)(=O)O)C(C=O)NC(=O)C(=N\OC(C(=O)O)(C)C)/c3nc(sc3)N
OpenEye OEToolkits 1.7.6CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O)C(CNC(=O)c2cc(no2)C3=CC(=O)C(=CN3O)O)NS(=O)(=O)O
CACTVS 3.370CC(C)(ON=C(C(=O)N[CH](C=O)[CH](CNC(=O)c1onc(c1)C2=CC(=O)C(=CN2O)O)N[S](O)(=O)=O)c3csc(N)n3)C(O)=O
CACTVS 3.370CC(C)(O\N=C(C(=O)N[C@H](C=O)[C@@H](CNC(=O)c1onc(c1)C2=CC(=O)C(=CN2O)O)N[S](O)(=O)=O)\c3csc(N)n3)C(O)=O
FormulaC22 H24 N8 O13 S2
Name(4R,5S,8Z)-8-(2-amino-1,3-thiazol-4-yl)-1-[3-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-1,2-oxazol-5-yl]-5-formyl-11,11-dimethyl-1,7-dioxo-4-(sulfoamino)-10-oxa-2,6,9-triazadodec-8-en-12-oic acid
ChEMBL
DrugBank
ZINCZINC000098207879
PDB chain4fsf 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

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PDB4fsf Novel monobactams utilizing a siderophore uptake mechanism for the treatment of gram-negative infections.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		E291 S294 V333 K348 S349 N351 Y409 S485 G486 T487 A488 R489 Y503 F533
Binding residue
(residue number reindexed from 1)		E239 S242 V281 K296 S297 N299 Y357 S433 G434 T435 A436 R437 Y441 F471
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
GO:0016757 glycosyltransferase 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
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Cellular Component
External links
PDB RCSB:4fsf, PDBe:4fsf, PDBj:4fsf
PDBsum4fsf
PubMed22892121
UniProtQ51504

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