Structure of PDB 2grx Chain A Binding Site BS01

Receptor Information
>2grx Chain A (length=702) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TITVTAAPAPQESAWGPAATIAARQSATGTKTDTPIQKVPQSISVVTAEE
MALHQPKSVKEALSYTPGVSVGTRGASNTYDHLIIRGFAAEGQSQNNYLN
GLKLQGNFYNDAVIDPYMLERAEIMRGPVSVLYGKSSPGGLLNMVSKRPT
TEPLKEVQFKAGTDSLFQTGFDFSDSLDDDGVYSYRLTGLARSANAQQKG
SEEQRYAIAPAFTWRPDDKTNFTFLSYFQNEPETGYYGWLPKEGTVEPLP
NGKRLPTDFNEGAKNNTYSRNEKMVGYSFDHEFNDTFTVRQNLRFAENKT
SQNSVYGYGVCSDPANAYSKQCAALAPADKGHYLARKYVVDDEKLQNFSV
DTQLQSKFATGDIDHTLLTGVDFMRMRNDINAWFGYDDSVPLLNLTDFDF
NAKDPANSGPYRILNKQKQTGVYVQDQAQWDKVLVTLGGRYDWADQESLN
RVAGTTDKRDDKQFTWRGGVNYLFDNGVTPYFSYSESFEPSSQVGKDGNI
FAPSKGKQYEVGVKYVPEDRPIVVTGAVYNLTKTNNLMADPEGSFFSVEG
GEIRARGVEIEAKAALSASVNVVGSYTYTDAEYTTDTTYKGNTPAQVPKH
MASLWADYTFFDGPLSGLTLGTGGRYTGSSYGDPANSFKVGSYTVVDALV
RYDLARVGMAGSNVALHVNNLFDREYVASCFNTYGCFWGAERQVVATATF
RF
Ligand information
Ligand IDFCI
InChIInChI=1S/C28H44N9O13.Fe/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/q-3;+3/t19-,20-,21-,22+;/m0./s1
InChIKeyFNBCUYMSQPYITB-AFXYHRJJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=O[Fe]2345O=C(N(O2)CCC[C@H]6C(=O)NCC(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](CCCN1O3)C(=O)N[C@@H](CCCN(O4)C(=O5)C)C(=O)N6)CO)C
CACTVS 3.385CC(=O)[N]1CCC[CH]2NC(=O)CNC(=O)[CH](CO)NC(=O)CNC(=O)[CH]3CCC[N](O[Fe](O1)O[N](CCC[CH](NC2=O)C(=O)N3)C(=O)C)C(=O)C
CACTVS 3.385CC(=O)[N@]1CCC[C@@H]2NC(=O)CNC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H]3CCC[N@](O[Fe](O1)O[N@@](CCC[C@H](NC2=O)C(=O)N3)C(=O)C)C(=O)C
OpenEye OEToolkits 2.0.7CC1=O[Fe]2345O=C(N(O2)CCCC6C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CCCN1O3)C(=O)NC(CCCN(O4)C(=O5)C)C(=O)N6)CO)C
FormulaC28 H44 Fe N9 O13
NameFERRICROCIN-IRON
ChEMBL
DrugBank
ZINC
PDB chain2grx Chain A Residue 1050 [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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PDB2grx Structure of TonB in complex with FhuA, E. coli outer membrane receptor.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		R81 G99 Q100 F115 Y116 Y244 F391
Binding residue
(residue number reindexed from 1)		R74 G92 Q93 F108 Y109 Y237 F384
Annotation score4
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:2grx, PDBe:2grx, PDBj:2grx
PDBsum2grx
PubMed16741125
UniProtP06971|FHUA_ECOLI Ferrichrome outer membrane transporter/phage receptor (Gene Name=fhuA)

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