Structure of PDB 1qkc Chain A Binding Site BS01

Receptor Information
>1qkc 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 IDALB
InChIInChI=1S/C37H57N12O18S.Fe/c1-17(51)47(65)12-5-8-20(38)30(57)40-21(9-6-13-48(66)18(2)52)31(58)41-22(10-7-14-49(67)19(3)53)32(59)42-23(16-50)33(60)44-25(35(61)62)26(54)29-27(55)28(56)34(68-29)46-15-11-24(43-36(39)63)45(4)37(46)64;/h11,15,20-23,25-29,34,50,54-56H,5-10,12-14,16,38H2,1-4H3,(H2,39,63)(H,40,57)(H,41,58)(H,42,59)(H,44,60)(H,61,62);/q-3;+3/b43-24-;/t20-,21-,22+,23+,25-,26-,27+,28+,29-,34-;/m1./s1
InChIKeyRQZRKFJHRUDTLB-OOXACHQASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(C=CC1=NC(N)=O)[C@@H]2S[C@@H]([C@@H](O)[C@@H]2O)[C@H](O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]3CCC[N@@](O[Fe]4O[N@](CCC[C@@H](N)C(=O)N[C@H](CCC[N@@](O4)C(=O)C)C(=O)N3)C(=O)C)C(=O)C)C(O)=O
OpenEye OEToolkits 2.0.7CC1=O[Fe]2345O=C(N(O2)CCC[C@H](NC(=O)[C@@H](CCCN1O3)NC(=O)C(CCCN(O4)C(=O5)C)N)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H]([C@@H]6[C@H]([C@@H]([C@@H](S6)N7C=CC(=NC(=O)N)N(C7=O)C)O)O)O)C(=O)O)C
OpenEye OEToolkits 2.0.7CC1=O[Fe]2345O=C(N(O2)CCCC(C(=O)NC(CCCN(O3)C(=O4)C)C(=O)NC(CO)C(=O)NC(C(C6C(C(C(S6)N7C=CC(=NC(=O)N)N(C7=O)C)O)O)O)C(=O)O)NC(=O)C(CCCN1O5)N)C
CACTVS 3.385CN1C(=O)N(C=CC1=NC(N)=O)[CH]2S[CH]([CH](O)[CH]2O)[CH](O)[CH](NC(=O)[CH](CO)NC(=O)[CH]3CCC[N](O[Fe]4O[N](CCC[CH](N)C(=O)N[CH](CCC[N](O4)C(=O)C)C(=O)N3)C(=O)C)C(=O)C)C(O)=O
FormulaC37 H57 Fe N12 O18 S
NameDELTA-2-ALBOMYCIN A1
ChEMBL
DrugBankDB02724
ZINC
PDB chain1qkc 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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PDB1qkc Crystal structure of the antibiotic albomycin in complex with the outer membrane transporter FhuA.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		R81 Q100 Y116 Y244 W246 Y313 F391 Y393 Y434 Q516 F704
Binding residue
(residue number reindexed from 1)		R63 Q82 Y98 Y226 W228 Y295 F373 Y375 Y416 Q498 F686
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:1qkc, PDBe:1qkc, PDBj:1qkc
PDBsum1qkc
PubMed10850805
UniProtP06971|FHUA_ECOLI Ferrichrome outer membrane transporter/phage receptor (Gene Name=fhuA)

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