Structure of PDB 5std Chain B Binding Site BS02

Receptor Information
>5std Chain B (length=164) Species: 148305 (Pyricularia grisea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEITFSDYLGLMTCVYEWADSYDSKDWDRLRKVIAPTLRIDYRSFLDKLW
EAMPAEEFVGMVSSKQVLGDPTLRTQHFIGGTRWEKVSEDEVIGYHQLRV
PHQRYKDTTMKEVTMKGHAHSANLHWYKKIDGVWKFAGLKPDIRWGEFDF
DRIFEDGRETFGDK
Ligand information
Ligand IDUNN
InChIInChI=1S/C23H19F2N3/c1-15(22(16-8-4-2-5-9-16)17-10-6-3-7-11-17)28-23-18-12-19(24)20(25)13-21(18)26-14-27-23/h2-15,22H,1H3,(H,26,27,28)/t15-/m0/s1
InChIKeyWVGZKPGUHOZIJQ-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(c1ccccc1)c2ccccc2)Nc3c4cc(c(cc4ncn3)F)F
ACDLabs 10.04Fc4cc1c(ncnc1NC(C)C(c2ccccc2)c3ccccc3)cc4F
CACTVS 3.341C[C@H](Nc1ncnc2cc(F)c(F)cc12)C(c3ccccc3)c4ccccc4
OpenEye OEToolkits 1.5.0C[C@@H](C(c1ccccc1)c2ccccc2)Nc3c4cc(c(cc4ncn3)F)F
CACTVS 3.341C[CH](Nc1ncnc2cc(F)c(F)cc12)C(c3ccccc3)c4ccccc4
FormulaC23 H19 F2 N3
Name(6,7-DIFLUORO-QUINAZOLIN-4-YL)-(1-METHYL-2,2-DIPHENYL-ETHYL)-AMINE
ChEMBLCHEMBL42632
DrugBankDB03678
ZINCZINC000012503826
PDB chain5std Chain B Residue 173 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5std High-resolution structures of scytalone dehydratase-inhibitor complexes crystallized at physiological pH.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Y50 F53 M69 V75 V108 N131 P149 I151
Binding residue
(residue number reindexed from 1)		Y42 F45 M61 V67 V100 N123 P141 I143
Annotation score1
Binding affinityMOAD: Ki=32pM
PDBbind-CN: -logKd/Ki=10.49,Ki=32pM
BindingDB: Ki=32nM
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:5std, PDBe:5std, PDBj:5std
PDBsum5std
PubMed10382670
UniProtP56221|SCYD_PYRO7 Scytalone dehydratase (Gene Name=SDH1)

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