Structure of PDB 1fi1 Chain A Binding Site BS02

Receptor Information
>1fi1 Chain A (length=707) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESAWGPAATIAARQSATGTKTDTPIQKVPQSISVVTAEEMALHQPKSVKE
ALSYTPGVSVGTRGASNTYDHLIIRGFAAEGQSQNNYLNGLKLQGNFYND
AVIDPYMLERAEIMRGPVSVLYGKSSPGGLLNMVSKRPTTEPLKEVQFKA
GTDSLFQTGFDFSDSLDDDGVYSYRLTGLARSANAQQKGSEEQRYAIAPA
FTWRPDDKTNFTFLSYFQNEPETGYYGWLPKEGTVEPLPNGKRLPTDFNE
GAKNNTYSRNEKMVGYSFDHEFNDTFTVRQNLRFAENKTSQNSVYGYGVC
SDPANAYSKQCAALAPADKGHYLARKYVVDDEKLQNFSVDTQLQSKFATG
DIDHTLLTGVDFMRMRNDINAWFGYDDSVPLLNLYNPSSHHHHHHGSSVN
TDFDFNAKDPANSGPYRILNKQKQTGVYVQDQAQWDKVLVTLGGRYDWAD
QESLNRVAGTTDKRDDKQFTWRGGVNYLFDNGVTPYFSYSESFEPSSQVG
KDGNIFAPSKGKQYEVGVKYVPEDRPIVVTGAVYNLTKTNNLMADPEGSF
FSVEGGEIRARGVEIEAKAALSASVNVVGSYTYTDAEYTTDTTYKGNTPA
QVPKHMASLWADYTFFDGPLSGLTLGTGGRYTGSSYGDPANSFKVGSYTV
VDALVRYDLARVGMAGSNVALHVNNLFDREYVASCFNTYGCFWGAERQVV
ATATFRF
Ligand information
Ligand IDRIF
InChIInChI=1S/C49H65N3O15/c1-25-12-10-13-26(2)48(61)50-38-39(52-17-20-63-21-18-52)44(59)35-36(43(38)58)42(57)30(6)46-37(35)47(60)49(7,67-46)65-19-15-32(62-9)27(3)45(29(5)41(56)28(4)40(25)55)66-34(54)24-64-33(53)22-31-14-11-16-51(8)23-31/h10-13,15-16,19,23,25,27-29,32,35-36,40-41,45,55-59H,14,17-18,20-22,24H2,1-9H3,(H,50,61)/b12-10+,19-15+,26-13-/t25-,27+,28+,29+,32-,35?,36+,40-,41+,45+,49-/m0/s1
InChIKeyCHVBGOATCBIEAJ-XFPQHQHISA-N
SMILES
SoftwareSMILES
CACTVS 3.341CO[C@H]1\C=C\O[C@@]2(C)OC3=C([C@H]4[C@H](C(=C3C)O)C(=C(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)COC(=O)CC5=CN(C)C=CC5)[C@@H]1C)C)C(=C4O)N6CCOCC6)O)C2=O
ACDLabs 10.04O=C(OCC(=O)OC5C(C)C(OC)C=COC2(OC=1C(=C(O)C3C(O)=C(C(=C(O)C3C=1C2=O)N4CCOCC4)NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C5C)C)C)C)CC6=CN(C=CC6)C
OpenEye OEToolkits 1.5.0CC1C=CC=C(C(=O)NC2=C(C3C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)COC(=O)CC5=CN(C=CC5)C)C)OC)C)C(=C2N6CCOCC6)O)O)C
OpenEye OEToolkits 1.5.0C[C@H]1\C=C\C=C(/C(=O)NC2=C(C3C(C4=C(C(=C3O)C)O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)COC(=O)CC5=CN(C=CC5)C)C)OC)C)C(=C2N6CCOCC6)O)O)\C
CACTVS 3.341CO[CH]1C=CO[C]2(C)OC3=C([CH]4[CH](C(=C3C)O)C(=C(NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(=O)COC(=O)CC5=CN(C)C=CC5)[CH]1C)C)C(=C4O)N6CCOCC6)O)C2=O
FormulaC49 H65 N3 O15
NameRIFAMYCIN CGP 4832
ChEMBL
DrugBank
ZINC
PDB chain1fi1 Chain A Residue 1022 [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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PDB1fi1 Active transport of an antibiotic rifamycin derivative by the outer-membrane protein FhuA.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		G99 F115 Y116 Y244 W246 Y313 Y315 F391 Y434 F704 Y707
Binding residue
(residue number reindexed from 1)		G81 F97 Y98 Y226 W228 Y295 Y297 F373 Y416 F686 Y689
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015343 siderophore-iron transmembrane transporter activity
GO:0038023 signaling receptor activity
Biological Process
GO:0015891 siderophore transport
Cellular Component
GO:0009279 cell outer membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1fi1, PDBe:1fi1, PDBj:1fi1
PDBsum1fi1
PubMed11587645
UniProtP06971|FHUA_ECOLI Ferrichrome outer membrane transporter/phage receptor (Gene Name=fhuA)

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