Structure of PDB 4std Chain A Binding Site BS01

Receptor Information
>4std Chain A (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 IDBFS
InChIInChI=1S/C15H13BrFNO2/c1-9(10-2-4-11(16)5-3-10)18-15(20)13-8-12(17)6-7-14(13)19/h2-9,19H,1H3,(H,18,20)/t9-/m1/s1
InChIKeyKFTNEILVDDUXGR-SECBINFHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Brc1ccc(cc1)C(NC(=O)c2cc(F)ccc2O)C
CACTVS 3.341C[CH](NC(=O)c1cc(F)ccc1O)c2ccc(Br)cc2
OpenEye OEToolkits 1.5.0C[C@H](c1ccc(cc1)Br)NC(=O)c2cc(ccc2O)F
OpenEye OEToolkits 1.5.0CC(c1ccc(cc1)Br)NC(=O)c2cc(ccc2O)F
CACTVS 3.341C[C@@H](NC(=O)c1cc(F)ccc1O)c2ccc(Br)cc2
FormulaC15 H13 Br F N O2
NameN-[1-(4-BROMOPHENYL)ETHYL]-5-FLUORO SALICYLAMIDE
ChEMBLCHEMBL38912
DrugBankDB02880
ZINC
PDB chain4std Chain A Residue 173 [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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PDB4std High-resolution structures of scytalone dehydratase-inhibitor complexes crystallized at physiological pH.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		Y30 Y50 V75 L76 V108 S129 I151 F158 F162 G165
Binding residue
(residue number reindexed from 1)		Y22 Y42 V67 L68 V100 S121 I143 F150 F154 G157
Annotation score1
Binding affinityMOAD: Ki=47pM
PDBbind-CN: -logKd/Ki=10.33,Ki=47pM
BindingDB: Ki=47nM
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:4std, PDBe:4std, PDBj:4std
PDBsum4std
PubMed10382670
UniProtP56221|SCYD_PYRO7 Scytalone dehydratase (Gene Name=SDH1)

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