Structure of PDB 4l0l Chain A Binding Site BS01

Receptor Information
>4l0l 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 IDPFV
InChIInChI=1S/C20H26N8O12S2/c1-20(2,17(33)34)40-26-15(12-8-41-18(21)25-12)16(32)24-11(7-29)10(27-42(37,38)39)5-23-19(35)22-4-9-3-13(30)14(31)6-28(9)36/h3,6-8,10-11,27,31,36H,4-5H2,1-2H3,(H2,21,25)(H,24,32)(H,33,34)(H2,22,23,35)(H,37,38,39)/b26-15-/t10-,11-/m1/s1
InChIKeyDRGQACYRFXBYPT-SATPWBBZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O)C(CNC(=O)NCC2=CC(=O)C(=CN2O)O)NS(=O)(=O)O
CACTVS 3.385CC(C)(O/N=C(C(=O)N[C@H](C=O)[C@@H](CNC(=O)NCC1=CC(=O)C(=CN1O)O)N[S](O)(=O)=O)/c2csc(N)n2)C(O)=O
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)NCC2=CC(=O)C(=CN2O)O)NS(=O)(=O)O
CACTVS 3.385CC(C)(ON=C(C(=O)N[CH](C=O)[CH](CNC(=O)NCC1=CC(=O)C(=CN1O)O)N[S](O)(=O)=O)c2csc(N)n2)C(O)=O
ACDLabs 12.01O=C1C=C(N(O)C=C1O)CNC(=O)NCC(NS(=O)(=O)O)C(C=O)NC(=O)C(=N\OC(C(=O)O)(C)C)/c2nc(sc2)N
FormulaC20 H26 N8 O12 S2
Name(6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid
ChEMBL
DrugBank
ZINCZINC000098209297
PDB chain4l0l 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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PDB4l0l Pyridone-conjugated monobactam antibiotics with gram-negative activity.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E291 S294 V333 S349 N351 Y409 S485 G486 T487 A488 R489 Y503 F533
Binding residue
(residue number reindexed from 1)		E239 S242 V281 S297 N299 Y357 S433 G434 T435 A436 R437 Y441 F471
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.27,IC50=54nM
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
View graph for
Cellular Component
External links
PDB RCSB:4l0l, PDBe:4l0l, PDBj:4l0l
PDBsum4l0l
PubMed23755848
UniProtQ51504

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