Structure of PDB 6bjo Chain B Binding Site BS01

Receptor Information

>6bjo Chain B (length=85) Species: 9606 (Homo sapiens)

VPGKVTLQKDAQNLIGISIGGGAYCPCLYIVQVFDNTPAALDGTVAAGDE
ITGVNGRSIKGKTKVEVAKMIQEVKGEVTIHYNKL

Ligand information

• Ligand ID: DUY
• InChI: InChI=1S/C29H40BrN3O6/c1-28(2,3)39-27(38)33-16-6-9-22(33)24(34)32-17-14-29(15-18-32,20-10-12-21(30)13-11-20)26(37)31-23(25(35)36)19-7-4-5-8-19/h10-13,19,22-23H,4-9,14-18H2,1-3H3,(H,31,37)(H,35,36)/t22-,23-/m0/s1
• InChIKey: CZJLHKGARYEGAY-GOTSBHOMSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC(C)(C)OC(=O)N1CCCC1C(=O)N2CCC(CC2)(c3ccc(cc3)Br)C(=O)NC(C4CCCC4)C(=O)O
  CACTVS 3.385: CC(C)(C)OC(=O)N1CCC[CH]1C(=O)N2CCC(CC2)(C(=O)N[CH](C3CCCC3)C(O)=O)c4ccc(Br)cc4
  ACDLabs 12.01: C(N3CCC(C(=O)NC(C1CCCC1)C(O)=O)(c2ccc(Br)cc2)CC3)(C4CCCN4C(OC(C)(C)C)=O)=O
  OpenEye OEToolkits 2.0.6: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N2CCC(CC2)(c3ccc(cc3)Br)C(=O)N[C@@H](C4CCCC4)C(=O)O
  CACTVS 3.385: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N2CCC(CC2)(C(=O)N[C@@H](C3CCCC3)C(O)=O)c4ccc(Br)cc4
• Formula: C29 H40 Br N3 O6
• Name: (2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid
• PDB chain: 6bjo Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6bjo Lock and chop: A novel method for the generation of a PICK1 PDZ domain and piperidine-based inhibitor co-crystal structure.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): L32 I33 G34 I35 F53 K83 A87
• Binding residue (residue number reindexed from 1): L14 I15 G16 I17 F34 K64 A68
• Annotation score: 1
• Binding affinity: MOAD: ic50=513nM
  PDBbind-CN: -logKd/Ki=6.29,IC50=0.51uM

External links

• PDB: RCSB:6bjo, PDBe:6bjo, PDBj:6bjo
• PDBsum: 6bjo
• PubMed: 29280296
• UniProt: Q9NRD5|PICK1_HUMAN PRKCA-binding protein (Gene Name=PICK1)