Structure of PDB 1t84 Chain A Binding Site BS01

Receptor Information

>1t84 Chain A (length=107) Species: 9606 (Homo sapiens)

SGFKHVSHVGWDPQNGFDVNNLDPDLRSLFSRAGISEAQLTDAETSKLIY
DFIEDQGGLEAVRQEMRRQGGSGGSQSSEGLVGALMHVMQKRSRAIHSSD
EGEDQAG

Ligand information

• Ligand ID: WSK
• InChI: InChI=1S/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/t13-/m0/s1
• InChIKey: XUBJEDZHBUPBKL-ZDUSSCGKSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CN(C)CC(Cn1c2ccc(cc2c3c1ccc(c3)Br)Br)O
  CACTVS 3.341: CN(C)C[CH](O)Cn1c2ccc(Br)cc2c3cc(Br)ccc13
  CACTVS 3.341: CN(C)C[C@H](O)Cn1c2ccc(Br)cc2c3cc(Br)ccc13
  OpenEye OEToolkits 1.5.0: CN(C)C[C@@H](Cn1c2ccc(cc2c3c1ccc(c3)Br)Br)O
  ACDLabs 10.04: Brc3cc2c1cc(Br)ccc1n(c2cc3)CC(O)CN(C)C
• Formula: C17 H18 Br2 N2 O
• Name: (2S)-1-(3,6-DIBROMO-9H-CARBAZOL-9-YL)-3-(DIMETHYLAMINO)PROPAN-2-OL;
  (S)-WISKOSTATIN
• ChEMBL: CHEMBL411084
• DrugBank: DB01731
• ZINC: ZINC000000626528
• PDB chain: 1t84 Chain A Residue 108

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1t84 Chemical inhibition of N-WASP by stabilization of a native autoinhibited conformation.
• Resolution: N/A
• Binding residue (original residue number in PDB): V6 V9 G10 W11 F17 Y50 I53 E54 G57 L59
• Binding residue (residue number reindexed from 1): V6 V9 G10 W11 F17 Y50 I53 E54 G57 L59
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0007015 actin filament organization

External links

• PDB: RCSB:1t84, PDBe:1t84, PDBj:1t84
• PDBsum: 1t84
• PubMed: 15235593
• UniProt: P42768|WASP_HUMAN Actin nucleation-promoting factor WAS (Gene Name=WAS)