Structure of PDB 3ztc Chain C Binding Site BS01

Receptor Information

>3ztc Chain C (length=141) Species: 9606 (Homo sapiens)

LRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSY
RGHLWLFRDAGTHDGLLVNQTELFVPSLNDGQPIFANITLPVYTLKERCL
QVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQE

Ligand information

• Ligand ID: TR0
• InChI: InChI=1S/C24H25N3O4/c1-16-11-21(31-26-16)13-23(29)27-15-20(28)12-22(27)24(30)25-14-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-11,20,22,28H,12-15H2,1H3,(H,25,30)/t20-,22+/m1/s1
• InChIKey: NRELVQVYPBFBDC-IRLDBZIGSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: Cc1cc(on1)CC(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)c4ccccc4)O
  CACTVS 3.385: Cc1cc(CC(=O)N2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)c4ccccc4)on1
  ACDLabs 12.01: O=C(N3C(C(=O)NCc2ccc(c1ccccc1)cc2)CC(O)C3)Cc4onc(c4)C
  CACTVS 3.385: Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4ccccc4)on1
  OpenEye OEToolkits 1.9.2: Cc1cc(on1)CC(=O)N2CC(CC2C(=O)NCc3ccc(cc3)c4ccccc4)O
• Formula: C24 H25 N3 O4
• Name: (4R)-N-(BIPHENYL-4-YLMETHYL)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-L-PROLINAMIDE
• ZINC: ZINC000095921111
• PDB chain: 3ztc Chain C Residue 1205

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ztc Dissecting Fragment-Based Lead Discovery at the Von Hippel-Lindau Protein:Hypoxia Inducible Factor 1Alpha Protein-Protein Interface.
• Resolution: 2.65 Å
• Binding residue (original residue number in PDB): W88 Y98 P99 I109 H110 S111 Y112 H115 W117
• Binding residue (residue number reindexed from 1): W26 Y36 P37 I47 H48 S49 Y50 H53 W55
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=4.56,Kd=27.7uM

External links

• PDB: RCSB:3ztc, PDBe:3ztc, PDBj:3ztc
• PDBsum: 3ztc
• PubMed: 23102223
• UniProt: P40337|VHL_HUMAN von Hippel-Lindau disease tumor suppressor (Gene Name=VHL)