Structure of PDB 1xkw Chain A Binding Site BS01

Receptor Information
>1xkw Chain A (length=655) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESTSATQPPGVTTLGKVPLKPRELPQSASVIDHERLEQQNLFSLDEAMQQ
ATGVTVQPFQLLTTAYYVRGFKVDSFELDGVPALLGNTASSPQDMAIYER
VEILRGSNGLLHGTGNPAATVNLVRKRPQREFAASTTLSAGRWDRYRAEV
DVGGPLSASGNVRGRAVAAYEDRDYFYDVADQGTRLLYGVTEFDLSPDTL
LTVGAQYQHIDSITNMAGVPMAKDGSNLGLSRDTYLDVDWDRFKWDTYRA
FGSLEQQLGGGWKGKVSAEYQEADSRLRYAGSFGAIDPQTGDGGQLMGAA
YKFKSIQRSLDANLNGPVRLFGLTHELLGGVTYAQGETRQDTARFLNLPN
TPVNVYRWDPHGVPRPQIGQYTSPGTTTTTQKGLYALGRIKLAEPLTLVV
GGRESWWDQDTPATRFKPGRQFTPYGGLIWDFARDWSWYVSYAEVYQPPL
SPVEGKTYETGIKGELADGRLNLSLAAFRIDLENNPQEDPDHPGPPNNPF
YISGGKVRSQGFELEGTGYLTPYWSLSAGYTYTSTEYLKDSQNDSGTRYS
TFTPRHLLRLWSNYDLPWQDRRWSVGGGLQAQSDYSVDYRGVSMRQGGYA
LVNMRLGYKIDEHWTAAVNVNNLFDRTYYQSLSNPNWNNRYGEPRSFNVS
LRGAF
Ligand information
Ligand ID188
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;+2/p-2/t9-,10+,13-;/m1./s1
InChIKeyZSCWPMBACNZOHT-CLNWDJMDSA-L
SMILES
SoftwareSMILES
CACTVS 3.385CN1[CH]2CS[CH]1[CH]3CSC(=N3)c4ccccc4O[Fe]OC2=O
OpenEye OEToolkits 2.0.7C[N]12C3CSC1C4CSC5=[N]4[Fe]2(Oc6c5cccc6)OC3=O
OpenEye OEToolkits 2.0.7C[N@@]12[C@H]3CS[C@@H]1[C@H]4CSC5=[N]4[Fe]2(Oc6c5cccc6)OC3=O
CACTVS 3.385CN1[C@H]2CS[C@@H]1[C@H]3CSC(=N3)c4ccccc4O[Fe]OC2=O
FormulaC14 H14 Fe N2 O3 S2
NamePYOCHELIN FE(III)
ChEMBL
DrugBank
ZINC
PDB chain1xkw Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xkw Crystal structure at high resolution of ferric-pyochelin and its membrane receptor FptA from Pseudomonas aeruginosa
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F114 L116 L117 M271 Y334 Y356 Q395 W702 N703
Binding residue
(residue number reindexed from 1)		F59 L61 L62 M216 Y279 Y301 Q340 W637 N638
Annotation score4
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
GO:1903981 enterobactin binding
Biological 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1xkw, PDBe:1xkw, PDBj:1xkw
PDBsum1xkw
PubMed16139844
UniProtP42512|FPTA_PSEAE Fe(3+)-pyochelin receptor (Gene Name=fptA)

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