Structure of PDB 3qlb Chain B Binding Site BS01

Receptor Information
>3qlb Chain B (length=670) Species: 294 (Pseudomonas fluorescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDSATGPQAGYVAKRSLSGTKTDASLSEIPQSISVITRDQMDAQQVQSVN
EALRYTAGVQANTTAASQRFDTLSIRGFDVTTGMLRDGLKGNTAQAWPKV
EAYGLERIDVLKGPASVLFGQNSPGGVVNQISKRPLDKPFHEVQIQGGSF
DRAQGQFDFSGPLDDEGQFLYRLVGLERDSGTQFDHIKDDKQYFAPSFTW
KPNDDTSLTLLADYTQDTFGAPRVFLPAQGTLLGNPNGKVRHNVFLDEPG
LDNDRTQYSLGYLLEHRLNDVWSLNSSARYGHVNLLTNTASGMSLAPDLR
TLNRAAYRFRIVGDTYSLDNNAQARWNLGSTQMVSLLGIDYRRTREDYYL
RGGSASPIDIYNPVHHVFDPSTPFTNTVQRADQVGVYAQQQFTFDEHWVL
TVGGRQDRSSARTDNRMNDSGSKQDDEKFTYRTGLVYLADNGLAPYISYS
TSFDPVLGTNFYGTPYKPTSAKQSEVGVKYQPPGIDSYITLSLFDLTQEN
VLTTDPAQRLNKIQTGEINVRGIELEGKASLARGLDLLAALTYNDAEVSK
SNNPLEKGKRPTDTPEKMASLWADYTLPEGPLSGLGFGAGVRYIGSTEAD
AANTQRVPSYTLLDAAVHYDFDKLIPAAKGLRLAVNATNLTDKHYYEGCS
LTNCSAGYDRSVIASLRYRW
Ligand information
Ligand IDEFE
InChIInChI=1S/C14H16N2O3S2.Fe/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17;/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19);/q;+4/p-2/t9-,10+,13-;/m0./s1
InChIKeyCWTAFCSYRCPPIK-XBIQSCFXSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[N@+]12[C@@H]3CS[C@H]1[C@@H]4CSC5=[N+]4[Fe@]2(Oc6c5cccc6)OC3=O
CACTVS 3.370CN1|2[CH]3CS[CH]1[CH]4CSC5=[N+]4[Fe]|2(OC3=O)Oc6ccccc56
ACDLabs 12.01O=C4O[Fe]35Oc1c(cccc1)C=2SCC([N+]=23)C6SCC4[N+]56C
CACTVS 3.370CN1|2[C@@H]3CS[C@H]1[C@@H]4CSC5=[N@@+]4[Fe]|2(OC3=O)Oc6ccccc56
OpenEye OEToolkits 1.7.0C[N+]12C3CSC1C4CSC5=[N+]4[Fe]2(Oc6c5cccc6)OC3=O
FormulaC14 H14 Fe N2 O3 S2
NameENANTIO-PYOCHELIN FE(III)
ChEMBL
DrugBank
ZINC
PDB chain3qlb Chain B Residue 701 [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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PDB3qlb Pyochelin enantiomers and their outer-membrane siderophore transporters in fluorescent pseudomonads: structural bases for unique enantiospecific recognition
Resolution3.26 Å
Binding residue
(original residue number in PDB)		R91 F92 Q117 P244 Y329 F331 Y370
Binding residue
(residue number reindexed from 1)		R69 F70 Q95 P222 Y307 F309 Y348
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
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Biological Process
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Cellular Component
External links
PDB RCSB:3qlb, PDBe:3qlb, PDBj:3qlb
PDBsum3qlb
PubMed21902256
UniProtC5I2D9

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