Structure of PDB 3std Chain A Binding Site BS01

Receptor Information
>3std Chain A (length=162) Species: 148305 (Pyricularia grisea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEITFSDYLGLMTCVYEWADSYDSKDWDRLRKVIAPTLRIDYRSFLDKLW
EAMPAEEFVGMVSSKQVLGDPTLRTQHFIGGTRWEKVSEDEVIGYHQLRV
PHQRYKDTTMKEVTMKGHAHSANLHWYKKIDGVWKFAGLKPDIRWGEFDF
DRIFEDGRETFG
Ligand information
Ligand IDMQ0
InChIInChI=1S/C24H20N4/c25-17-23-24(21-13-7-8-14-22(21)27-28-23)26-16-15-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,20H,15-16H2,(H,26,27)
InChIKeyOKYZTEUAKHHRRB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N#Cc1nnc2ccccc2c1NCCC(c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(CCNc2c3ccccc3nnc2C#N)c4ccccc4
FormulaC24 H20 N4
Name4-(3,3-diphenylpropylamino)cinnoline-3-carbonitrile
ChEMBLCHEMBL42312
DrugBank
ZINCZINC000006578882
PDB chain3std Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3std Structure-based design of potent inhibitors of scytalone dehydratase: displacement of a water molecule from the active site.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		Y30 Y50 F53 V108 A127 N131 L147 P149 I151 G165
Binding residue
(residue number reindexed from 1)		Y22 Y42 F45 V100 A119 N123 L139 P141 I143 G157
Annotation score1
Binding affinityMOAD: Ki=7.7pM
PDBbind-CN: -logKd/Ki=11.11,Ki=7.7pM
Enzymatic activity
Catalytic site (original residue number in PDB) Y30 D31 Y50 H85 H110
Catalytic site (residue number reindexed from 1) Y22 D23 Y42 H77 H102
Enzyme Commision number 4.2.1.94: scytalone dehydratase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0030411 scytalone dehydratase activity
GO:0046872 metal ion binding
Biological Process
GO:0006582 melanin metabolic process
GO:0042438 melanin biosynthetic process
Cellular Component
GO:0005575 cellular_component
GO:0005768 endosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3std, PDBe:3std, PDBj:3std
PDBsum3std
PubMed9922139
UniProtP56221|SCYD_PYRO7 Scytalone dehydratase (Gene Name=SDH1)

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