Structure of PDB 4kra Chain C Binding Site BS01

Receptor Information
>4kra Chain C (length=337) Species: 90370 (Salmonella enterica subsp. enterica serovar Typhi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEIYNKDNKLDLYGKAVGRHVWTTTGDSKNADQTYAQIGFKGETQINTDL
TGFGQWEYRTKADRAEGEQQNSNLVRLAFAGLKYAEVGSIDYGRNYGIVY
DVESYTDMAPYFSGETWGGAYTDNYMTSRAGGLLTYRNSDFFGLVDGLSF
GIQYQGKNQDNHSINSQNGDGVGYTMAYEFDGFGVTAAYSNSKRTNDQQD
RDNGDRAESRAVGAKYDANNVYLAAVYAETRNMSIVENTVTDTVEMANKT
QNLEVVAQYQFDFGLRPAISYVQSKGKQLAGGSADLAKYIQAGATYYFNK
NMNVWVDYRFNLLDENDYSSSYVGTDDQAAVGITYQF
Ligand information
Ligand IDCPF
InChIInChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
InChIKeyMYSWGUAQZAJSOK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O
ACDLabs 12.01O=C(O)C=3C(=O)c1c(cc(c(F)c1)N2CCNCC2)N(C=3)C4CC4
OpenEye OEToolkits 1.7.0c1c2c(cc(c1F)N3CCNCC3)N(C=C(C2=O)C(=O)O)C4CC4
FormulaC17 H18 F N3 O3
Name1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID;
ciprofloxacin
ChEMBLCHEMBL8
DrugBankDB00537
ZINCZINC000000020220
PDB chain4kra Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kra Salmonella typhi OmpF complex with Ciprofloxacin
Resolution3.32 Å
Binding residue
(original residue number in PDB)		R60 R77 Y112 G115 E116 A121 R130
Binding residue
(residue number reindexed from 1)		R59 R76 Y111 G114 E115 A120 R129
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006811 monoatomic ion transport
GO:0034220 monoatomic ion transmembrane transport
Cellular Component
GO:0009279 cell outer membrane
GO:0016020 membrane
GO:0046930 pore complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4kra, PDBe:4kra, PDBj:4kra
PDBsum4kra
PubMed
UniProtP37432|OMPF_SALTY Outer membrane porin F (Gene Name=ompF)

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