Structure of PDB 3ztd Chain I Binding Site BS01

Receptor Information

>3ztd Chain I (length=142) Species: 9606 (Homo sapiens)

LRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSY
RGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERC
LQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQE

Ligand information

• Ligand ID: ZTD
• InChI: InChI=1S/C20H23N3O6/c1-12-7-16(29-22-12)9-18(25)23-11-15(24)8-17(23)19(26)21-10-13-3-5-14(6-4-13)20(27)28-2/h3-7,15,17,24H,8-11H2,1-2H3,(H,21,26)/t15-,17+/m1/s1
• InChIKey: HMFSOBWOOWBCBL-WBVHZDCISA-N
• SMILES:
  ACDLabs 12.01: O=C(N2C(C(=O)NCc1ccc(C(=O)OC)cc1)CC(O)C2)Cc3onc(c3)C
  OpenEye OEToolkits 1.9.2: Cc1cc(on1)CC(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)C(=O)OC)O
  CACTVS 3.385: COC(=O)c1ccc(CNC(=O)[CH]2C[CH](O)CN2C(=O)Cc3onc(C)c3)cc1
  CACTVS 3.385: COC(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc3onc(C)c3)cc1
  OpenEye OEToolkits 1.9.2: Cc1cc(on1)CC(=O)N2CC(CC2C(=O)NCc3ccc(cc3)C(=O)OC)O
• Formula: C20 H23 N3 O6
• Name: METHYL 4-[({(4R)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-L-PROLYL}AMINO)METHYL]BENZOATE
• ZINC: ZINC000095921110
• PDB chain: 3ztd Chain I Residue 1205

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ztd Dissecting Fragment-Based Lead Discovery at the Von Hippel-Lindau Protein:Hypoxia Inducible Factor 1Alpha Protein-Protein Interface.
• Resolution: 2.79 Å
• Binding residue (original residue number in PDB): W88 F91 Y98 P99 I109 H110 S111 Y112 H115 W117
• Binding residue (residue number reindexed from 1): W26 F29 Y36 P37 I47 H48 S49 Y50 H53 W55
• Annotation score: 1

External links

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