Structure of PDB 7std Chain A Binding Site BS02

Receptor Information
>7std 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 IDCRP
InChIInChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10-,14+/m1/s1
InChIKeyRXDMAYSSBPYBFW-RULNRJAQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[C@]1([C@@H](C)C1(Cl)Cl)C(=O)N[C@H](C)c2ccc(Cl)cc2
CACTVS 3.341CC[C]1([CH](C)C1(Cl)Cl)C(=O)N[CH](C)c2ccc(Cl)cc2
OpenEye OEToolkits 1.5.0CC[C@]1([C@H](C1(Cl)Cl)C)C(=O)N[C@H](C)c2ccc(cc2)Cl
OpenEye OEToolkits 1.5.0CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)c2ccc(cc2)Cl
ACDLabs 10.04O=C(NC(c1ccc(Cl)cc1)C)C2(CC)C(C)C2(Cl)Cl
FormulaC15 H18 Cl3 N O
Name((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-CHLOROPHENYL)ETHYL]-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE;
CARPROPAMID
ChEMBLCHEMBL147792
DrugBankDB02946
ZINCZINC000006424732
PDB chain7std Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7std 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 L106 V108 N131 I151 G165
Binding residue
(residue number reindexed from 1)		W18 Y42 F45 V67 L68 L98 V100 N123 I143 G157
Annotation score1
Binding affinityMOAD: Ki=19pM
PDBbind-CN: -logKd/Ki=10.72,Ki=19pM
BindingDB: Ki=30nM
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:7std, PDBe:7std, PDBj:7std
PDBsum7std
PubMed10382670
UniProtP56221|SCYD_PYRO7 Scytalone dehydratase (Gene Name=SDH1)

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