Structure of PDB 2std Chain A Binding Site BS01

Receptor Information

>2std Chain A (length=162) Species: 148305 (Pyricularia grisea)

DEITFSDYLGLMTCVYEWADSYDSKDWDRLRKVIAPTLRIDYRSFLDKLW
EAMPAEEFVGMVSSKQVLGDPTLRTQHFIGGTRWEKVSEDEVIGYHQLRV
PHQRYKDTTMKEVTMKGHAHSANLHWYKKIDGVWKFAGLKPDIRWGEFDF
DRIFEDGRETFG

Ligand information

• Ligand ID: CRP
• InChI: InChI=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
• InChIKey: RXDMAYSSBPYBFW-RULNRJAQSA-N
• SMILES:
  CACTVS 3.341: CC[C@]1([C@@H](C)C1(Cl)Cl)C(=O)N[C@H](C)c2ccc(Cl)cc2
  CACTVS 3.341: CC[C]1([CH](C)C1(Cl)Cl)C(=O)N[CH](C)c2ccc(Cl)cc2
  OpenEye OEToolkits 1.5.0: CC[C@]1([C@H](C1(Cl)Cl)C)C(=O)N[C@H](C)c2ccc(cc2)Cl
  OpenEye OEToolkits 1.5.0: CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)c2ccc(cc2)Cl
  ACDLabs 10.04: O=C(NC(c1ccc(Cl)cc1)C)C2(CC)C(C)C2(Cl)Cl
• Formula: C15 H18 Cl3 N O
• Name: ((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-CHLOROPHENYL)ETHYL]-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE;
  CARPROPAMID
• ChEMBL: CHEMBL147792
• DrugBank: DB02946
• ZINC: ZINC000006424732
• PDB chain: 2std Chain A Residue 175

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2std Cryogenic X-ray crystal structure analysis for the complex of scytalone dehydratase of a rice blast fungus and its tight-binding inhibitor, carpropamid: the structural basis of tight-binding inhibition.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): W26 Y50 V75 L76 F158
• Binding residue (residue number reindexed from 1): W18 Y42 V67 L68 F150
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.14nM
  PDBbind-CN: -logKd/Ki=9.85,Ki=0.14nM
  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

External links

• PDB: RCSB:2std, PDBe:2std, PDBj:2std
• PDBsum: 2std
• PubMed: 9665698
• UniProt: P56221|SCYD_PYRO7 Scytalone dehydratase (Gene Name=SDH1)