Structure of PDB 6rrp Chain A Binding Site BS01

Receptor Information
>6rrp Chain A (length=459) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQTPDEASLDLAATDGIRLGDRLRGLWDLRLVGGDAELPGLPREGLQLVL
DVAPKGRGLIGYLDTPERLLAAEPPRFRVLGDLLGASSASIRWRLVDQAS
GSVAPTHDCSAVFDEVWGDGTLSGRIQRLERSNEDFRFVAVKRHFPLAHE
RIVLNEKLLGWLVSPQHRLFHQLWHASRDKWHRLSEKQRNALRGVGWQPG
PLDRERDARGPRKDRNASGIDFFFMHRHMLHTARSMQDLPSWERLPRPVV
PLEYDRPGFIRYFDNPDGFSVPPAWVAVDDDEYSEWLHGLKSAEAYHANF
LVWESQYQDPAYLAKLTLGQFGSELELGMHDWLHMRWASVTTDRFPADFA
PRWFRPENDFLGDPFSSHVNPVFWSFHGWIDDRIEDWYRAHERFHPGEVQ
RREVEGIQWFAPGRWVEVGDPWLGPATHGCGLELDVETMKLALRIIFSRP
WYARNLKLA
Ligand information
Ligand IDURS
InChIInChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
InChIKeyFULZLIGZKMKICU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=S)Nc1ccccc1
ACDLabs 10.04S=C(Nc1ccccc1)N
OpenEye OEToolkits 1.5.0c1ccc(cc1)NC(=S)N
FormulaC7 H8 N2 S
NameN-PHENYLTHIOUREA
ChEMBLCHEMBL263376
DrugBankDB03694
ZINCZINC000003875720
PDB chain6rrp Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6rrp A novel mechanism of inhibition by phenylthiourea on PvdP, a tyrosinase synthesizing pyoverdine of Pseudomonas aeruginosa.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R53 W320 S329 E330 H333
Binding residue
(residue number reindexed from 1)		R18 W275 S284 E285 H288
Annotation score1
Binding affinityMOAD: ic50=174.4uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004503 tyrosinase activity
GO:0046872 metal ion binding
Biological Process
GO:0002049 pyoverdine biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6rrp, PDBe:6rrp, PDBj:6rrp
PDBsum6rrp
PubMed31899238
UniProtQ9I188

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