Structure of PDB 3qlb Chain A Binding Site BS01

Receptor Information
>3qlb Chain A (length=673) 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
RGGSASPIDIYNPVHHHHGVFDPSTPFTNTVQRADQVGVYAQQQFTFDEH
WVLTVGGRQDRSSARTDNRMNDSGSKQDDEKFTYRTGLVYLADNGLAPYI
SYSTSFDPVLGTNFYGTPYKPTSAKQSEVGVKYQPPGIDSYITLSLFDLT
QENVLTTDPAQRLNKIQTGEINVRGIELEGKASLARGLDLLAALTYNDAE
VSKSNNPLEKGKRPTDTPEKMASLWADYTLPEGPLSGLGFGAGVRYIGST
EADAANTQRVPSYTLLDAAVHYDFDKLIPAAKGLRLAVNATNLTDKHYYE
GCSLTNCSAGYDRSVIASLRYRW
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 A 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)		F92 P244 R245 Y329 F331 Y370
Binding residue
(residue number reindexed from 1)		F70 P222 R223 Y307 F309 Y348
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=8.43,Kd=3.7nM
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

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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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