Structure of PDB 2w78 Chain B Binding Site BS02

Receptor Information
>2w78 Chain B (length=754) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QEVEFDIPPQALGSALQEFGRQADIQVLYRPEEVRNKRSSAIKGKLEPNQ
AITELLRGTGASVDFQGNAITISVQLGTITEDSGSYTPGTIATATRLVLT
PRETPQSITVVTRQNMDDFGLNNIDDVMRHTPGITVSAYDTDRNNYYARG
FSINNFQYDGIPSTARNVGYSAGNTLSDMAIYDRVEVLKGATGLLTGAGS
LGATINLIRKKPTHEFKGHVELGAGSWDNYRSELDVSGPLTESGNVRGRA
VAAYQDKHSFMDHYERKTSVYYGILEFDLNPDTMLTVGADYQDNDPKGSG
WSGSFPLFDSQGNRNDVSRSFNNGAKWSSWEQYTRTVFANLEHNFANGWV
GKVQLDHKINGYHAPLGAIMGDWPAPDNSAKIVAQKYTGETKSNSLDIYL
TGPFQFLGREHELVVGTSASFSHWEGKSYWNLRNYDNTTDDFINWDGDIG
KPDWGTPSQYIDDKTRQLGSYMTARFNVTDDLNLFLGGRVVDYRVTGLNP
TIRESGRFIPYVGAVYDLNDTYSVYASYTDIFMPQDSWYRDSSNKLLEPD
EGQNYEIGIKGEYLDGRLNTSLAYFEIHEENRAEEDALYNSKPTNPAITY
AYKGIKAKTKGYEAEISGELAPGWQVQAGYTHKIIRDDSGKKVSTWEPQD
QLSLYTSYKFKGALDKLTVGGGARWQGKSWQMVYNNPRSRWEKFSQEDYW
LVDLMARYQITDKLSASVNVNNVFDKTYYTNIGFYTSASYGDPRNLMFST
RWDF
Ligand information
Ligand IDPVE
InChIInChI=1S/C17H17N3O7/c21-12-6-8-5-9(19-14(23)1-2-15(24)25)16-18-4-3-10(17(26)27)20(16)11(8)7-13(12)22/h5-7,10H,1-4H2,(H5,18,19,21,22,23,24,25,26,27)/p+1/t10-/m0/s1
InChIKeyPKIXPGNFUHEBHN-JTQLQIEISA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c2cc(c(cc2[n+]3c(c1NC(=O)CCC(=O)O)NCCC3C(=O)O)O)O
CACTVS 3.341OC(=O)CCC(=O)Nc1cc2cc(O)c(O)cc2[n+]3[CH](CCNc13)C(O)=O
OpenEye OEToolkits 1.5.0c1c2cc(c(cc2[n+]3c(c1NC(=O)CCC(=O)O)NCC[C@H]3C(=O)O)O)O
CACTVS 3.341OC(=O)CCC(=O)Nc1cc2cc(O)c(O)cc2[n+]3[C@@H](CCNc13)C(O)=O
ACDLabs 10.04O=C(O)CCC(=O)Nc1cc3c([n+]2c1NCCC2C(=O)O)cc(O)c(O)c3
FormulaC17 H18 N3 O7
Name(1S)-1-CARBOXY-5-[(3-CARBOXYPROPANOYL)AMINO]-8,9-DIHYDROXY-1,2,3,4-TETRAHYDROPYRIMIDO[1,2-A]QUINOLIN-11-IUM
ChEMBL
DrugBank
ZINCZINC000103554187
PDB chain2w78 Chain C Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2w78 Fpva Bound to Non-Cognate Pyoverdines: Molecular Basis of Siderophore Recognition by an Iron Transporter.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		Y200 R204 N206 S213 F795 Y796
Binding residue
(residue number reindexed from 1)		Y139 R143 N145 S152 F734 Y735
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015343 siderophore-iron transmembrane transporter activity
GO:0015344 siderophore uptake transmembrane transporter activity
GO:0038023 signaling receptor activity
Biological Process
GO:0002049 pyoverdine biosynthetic process
GO:0006826 iron ion transport
GO:0015891 siderophore transport
GO:0033214 siderophore-dependent iron import into cell
GO:0044718 siderophore transmembrane transport
Cellular Component
GO:0009279 cell outer membrane
GO:0016020 membrane
GO:0019867 outer membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2w78, PDBe:2w78, PDBj:2w78
PDBsum2w78
PubMed19504741
UniProtP48632|FPVA_PSEAE Ferripyoverdine receptor (Gene Name=fpvA)

[Back to BioLiP]