Structure of PDB 4kr8 Chain C Binding Site BS01

Receptor Information
>4kr8 Chain C (length=340) 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]
MEIYNKDGNKLDLYGKAVGRHVWTTTGDSKNADQTYAQIGFKGETQINTD
LTGFGQWEYRTKADRAEGEQQNSNLVRLAFAGLKYAEVGSIDYGRNYGIV
YDVESYTDMAPYFSGETWGGAYTDNYMTSRAGGLLTYRNSDFFGLVDGLS
FGIQYQGKNQDNHSINSQNGDGVGYTMAYEFDGFGVTAAYSNSKRTNDQQ
DRDGNGDRAESRAVGAKYDANNVYLAAVYAETRNMSIVENTVTDTVEMAN
KTQNLEVVAQYQFDFGLRPAISYVQSKGKQLNAGGSADLAKYIQAGATYY
FNKNMNVWVDYRFNLLDENDYSSSYVGTDDQAAVGITYQF
Ligand information
Ligand IDDM1
InChIInChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
InChIKeySTQGQHZAVUOBTE-VGBVRHCVSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)C)CC5OC4OC(C(O)C(N)C4)C
OpenEye OEToolkits 1.5.0CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)C)O)N)O
CACTVS 3.341COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O
OpenEye OEToolkits 1.5.0C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)C)O)N)O
CACTVS 3.341COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH]5C[CH](N)[CH](O)[CH](C)O5)c4c(O)c3C(=O)c12)C(C)=O
FormulaC27 H29 N O10
NameDAUNOMYCIN;
DAUNORUBICIN
ChEMBLCHEMBL178
DrugBankDB00694
ZINCZINC000003917708
PDB chain4kr8 Chain C Residue 401 [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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PDB4kr8 Salmonella typhi OmpF complex with Daunomycin
Resolution3.1 Å
Binding residue
(original residue number in PDB)		K16 R20 Y36 R60 R77 Y112 F113 S114 E116 R130
Binding residue
(residue number reindexed from 1)		K16 R20 Y36 R60 R77 Y112 F113 S114 E116 R130
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:4kr8, PDBe:4kr8, PDBj:4kr8
PDBsum4kr8
PubMed
UniProtP37432|OMPF_SALTY Outer membrane porin F (Gene Name=ompF)

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