Structure of PDB 6std Chain B Binding Site BS02

Receptor Information
>6std 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 IDMS2
InChIInChI=1S/C14H16BrCl2NO2S/c1-8(10-4-6-11(15)7-5-10)18-12(19)13(21(3)20)9(2)14(13,16)17/h4-9H,1-3H3,(H,18,19)/t8-,9-,13-,21+/m1/s1
InChIKeyVMASMYSTIDDLTO-JOSUJJRFSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NC(c1ccc(Br)cc1)C)C2(S(=O)C)C(C)C2(Cl)Cl
OpenEye OEToolkits 1.7.5CC1C(C1(Cl)Cl)(C(=O)NC(C)c2ccc(cc2)Br)S(=O)C
CACTVS 3.385C[CH](NC(=O)[C]1([CH](C)C1(Cl)Cl)[S](C)=O)c2ccc(Br)cc2
CACTVS 3.385C[C@@H](NC(=O)[C@@]1([C@@H](C)C1(Cl)Cl)[S@](C)=O)c2ccc(Br)cc2
OpenEye OEToolkits 1.7.5C[C@@H]1[C@](C1(Cl)Cl)(C(=O)N[C@H](C)c2ccc(cc2)Br)[S@@](=O)C
FormulaC14 H16 Br Cl2 N O2 S
Name2,2-DICHLORO-1-METHANESULFINYL-3-METHYL-CYCLOPROPANECARBOXYLIC ACID [1-(4-BROMO-PHENYL)-ETHYL]-AMIDE
ChEMBL
DrugBank
ZINCZINC000012504362
PDB chain6std Chain B Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6std High-resolution structures of scytalone dehydratase-inhibitor complexes crystallized at physiological pH.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W26 Y50 F53 V75 L76 V108 N131 P149 F162 G165
Binding residue
(residue number reindexed from 1)		W18 Y42 F45 V67 L68 V100 N123 P141 F154 G157
Annotation score1
Binding affinityMOAD: Ki=2.3nM
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
View graph for
Cellular Component
External links
PDB RCSB:6std, PDBe:6std, PDBj:6std
PDBsum6std
PubMed10382670
UniProtP56221|SCYD_PYRO7 Scytalone dehydratase (Gene Name=SDH1)

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