Structure of PDB 6m0p Chain C Binding Site BS10

Receptor Information
>6m0p Chain C (length=503) Species: 915 (Nitrosomonas europaea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DISTVPDETYDALKLDRGKATPKETYEALVKRYKDPAHGAGKGTMGDYWE
PIAISIYMDPNTFYKPPVSPKEVAERKDCVECHSDETPVWVRAWKRSTHA
NLDKIRNLKSDDPLYYKKGKLEEVENNLRSMGKLGEKETLKEVGCIDCHV
DVNKKDKADHTKDIRMPTADTCGTCHLREFAERESERDTMVWPNGQWPAG
RPSHALDYTANIETTVWAAMPQREVAEGCTMCHTNQNKCDNCHTRHEFSA
AESRKPEACATCHSGVDHNNWEAYTMSKHGKLAEMNRDKWNWEVRLKDAF
SKGGQNAPTCAACHMEYEGEYTHNITRKTRWANYPFVPGIAENITSDWSE
ARLDSWVLTCTQCHSERFARSYLDLMDKGTLEGLAKYQEANAIVHKMYED
GTLTGQKTNRPNPPEPEKPGFGIFTQLFWSKGNNPASLELKVLEMAENNL
AKMHVGLAHVNPGGWTYTEGWGPMNRAYVEIQDEYTKMQELSALQARVNK
LEG
Ligand information
Ligand IDJUG
InChIInChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
InChIKeyKQPYUDDGWXQXHS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1cccc2C(=O)C=CC(=O)c12
ACDLabs 10.04O=C2c1c(c(O)ccc1)C(=O)C=C2
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)O)C(=O)C=CC2=O
FormulaC10 H6 O3
Name5-hydroxynaphthalene-1,4-dione;
Juglone
ChEMBLCHEMBL43612
DrugBank
ZINCZINC000000526257
PDB chain6m0p Chain C Residue 608 [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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PDB6m0p Enhancement of the activity of hydroxylamine oxidoreductase by juglone, plant secondary metabolite.
Resolution2.78 Å
Binding residue
(original residue number in PDB)		Y358 F448
Binding residue
(residue number reindexed from 1)		Y334 F424
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H257 D291 H292 Y358 Y491
Catalytic site (residue number reindexed from 1) H233 D267 H268 Y334 Y467
Enzyme Commision number 1.7.2.6: hydroxylamine dehydrogenase.
1.7.2.9: hydroxylamine oxidase.
External links
PDB RCSB:6m0p, PDBe:6m0p, PDBj:6m0p
PDBsum6m0p
PubMed38009977
UniProtQ50925|HAO_NITEU Hydroxylamine oxidoreductase (Gene Name=hao1)

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