Structure of PDB 1bug Chain A Binding Site BS03

Receptor Information
>1bug Chain A (length=336) Species: 4120 (Ipomoea batatas) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APIQAPEISKCVVPPADLPPGAVVDNCCPPVASNIVDYKLPAVTTMKVRP
AAHTMDKDAIAKFAKAVELMKALPADDPRNFYQQALVHCAYCNGGYDQVN
FPDQEIQVHNSWLFFPFHRWYLYFYERILGKLIGDPSFGLPFWNWDNPGG
MVLPDFLNDSTSSLYDSNRNQSHLPPVVVDLGYNGADTDVTDQQRITDNL
ALMYKQMVTNAGTAELFLGKAYRAGDAPSPGAGSIETSPHIPIHRWVGDP
RNTNNEDMGNFYSAGRDIAFYCHHSNVDRMWTIWQQLARDYTDSDWLNAT
FLFYDENGQAVKVRIGDSLDNQKMGYKYAKTPLPWL
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 chain1bug Chain A Residue 1002 [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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PDB1bug Crystal structure of a plant catechol oxidase containing a dicopper center.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		H88 H109 H240 H244 M258 N260 F261 H274
Binding residue
(residue number reindexed from 1)		H88 H109 H240 H244 M258 N260 F261 H274
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.37,IC50=43uM
Enzymatic activity
Catalytic site (original residue number in PDB) H88 H109 H118 H240 H244 F261 H274
Catalytic site (residue number reindexed from 1) H88 H109 H118 H240 H244 F261 H274
Enzyme Commision number 1.10.3.1: catechol oxidase.
Gene Ontology
Molecular Function
GO:0004097 catechol oxidase activity
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:1bug, PDBe:1bug, PDBj:1bug
PDBsum1bug
PubMed9846879
UniProtQ9ZP19|PPO1_IPOBA Polyphenol oxidase I, chloroplastic (Gene Name=co-1)

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