Structure of PDB 7lc4 Chain A Binding Site BS01

Receptor Information
>7lc4 Chain A (length=473) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIPAHRGLITDRNGEPLAVSTPVTTLWANPKELMTAKERWPQLAAALGQD
TKLFADRIEQNAEREFIYLVRGLTPEQGEGVIALKVPGVYSIEEFRRFYP
AGEVVAHAVGFTDVDDRGREGIELAFDEWLAGVPGAKPGKTLALSIDLRL
QYLAHRELRNALLENGAKAGSLVIMDVKTGEILAMTNQPTYNPNNRRQPA
AMRNRAMIDVFEPGSTVKPFSMSAALASGRWKPSDIVDVYPGTLQIGRYT
IRDVSRNSRQLDLTGILIKSSNVGISKIAFDIGAESIYSVMQQVGLGQDT
GLGFPGERVGNLPNHRKWPKAETATLAYGYGLSVTAIQLAHAYAALANDG
KSVPLSMTRVDRVPDGVQVISPEVASTVQGMLQQVVEAQGGVFRAQVPGY
HAAGKSGTARKVNAYRSLFAGFAPATDPRIAMVVVIDEPSKAGYFGGLVS
APVFSKVMAGALRLMNVPPDNLP
Ligand information
Ligand IDXVG
InChIInChI=1S/C27H27ClN8O12S/c1-27(2,25(46)47)48-34-18(17-19(28)49-26(29)32-17)21(41)31-10(9-37)7-35-8-13(16(33-35)24(44)45)20(40)30-3-4-36-22(42)11-5-14(38)15(39)6-12(11)23(36)43/h5-6,9-10,33,38-39H,3-4,7-8H2,1-2H3,(H2,29,32)(H,30,40)(H,31,41)(H,44,45)(H,46,47)/b34-18-/t10-/m0/s1
InChIKeyUSNGVNQJWJJOSD-RUDQHFNBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(ON=C(C(=O)N[CH](CN1CC(=C(N1)C(O)=O)C(=O)NCCN2C(=O)c3cc(O)c(O)cc3C2=O)C=O)c4nc(N)sc4Cl)C(O)=O
CACTVS 3.385CC(C)(O\N=C(/C(=O)N[C@@H](CN1CC(=C(N1)C(O)=O)C(=O)NCCN2C(=O)c3cc(O)c(O)cc3C2=O)C=O)c4nc(N)sc4Cl)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(C(=O)O)O/N=C(/c1c(sc(n1)N)Cl)\C(=O)N[C@@H](CN2CC(=C(N2)C(=O)O)C(=O)NCCN3C(=O)c4cc(c(cc4C3=O)O)O)C=O
OpenEye OEToolkits 2.0.7CC(C)(C(=O)O)ON=C(c1c(sc(n1)N)Cl)C(=O)NC(CN2CC(=C(N2)C(=O)O)C(=O)NCCN3C(=O)c4cc(c(cc4C3=O)O)O)C=O
ACDLabs 12.01CC(C(O)=O)(C)O\N=C(\c1nc(N)sc1Cl)C(NC(C=O)CN2NC(=C(C2)C(NCCN4C(=O)c3cc(O)c(cc3C4=O)O)=O)C(O)=O)=O
FormulaC27 H27 Cl N8 O12 S
Name1-[(2S)-2-{[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain7lc4 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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PDB7lc4 A gamma-lactam siderophore antibiotic effective against multidrug-resistant Pseudomonas aeruginosa, Klebsiella pneumoniae, and Acinetobacter spp.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E291 S294 V333 S349 N351 Y407 Y409 S485 G486 T487 A488 R489 F533
Binding residue
(residue number reindexed from 1)		E212 S215 V254 S270 N272 Y328 Y330 S406 G407 T408 A409 R410 F445
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7lc4, PDBe:7lc4, PDBj:7lc4
PDBsum7lc4
PubMed33933754
UniProtG3XD46|FTSI_PSEAE Peptidoglycan D,D-transpeptidase FtsI (Gene Name=ftsI)

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