Structure of PDB 6zhc Chain AAA Binding Site BS01

Receptor Information

>6zhc Chain AAA (length=151) Species: 9606 (Homo sapiens)

PRPVLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRR
IHSYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTL
KERCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQERIAH
Q

Ligand information

• Ligand ID: QL8
• InChI: InChI=1S/C68H80N8O14S3/c1-45-60(91-44-70-45)49-20-16-47(17-21-49)41-69-63(80)55-40-50(77)42-76(55)64(81)61(68(2,3)4)72-58(78)25-29-85-31-33-87-35-37-89-39-38-88-36-34-86-32-30-84-27-8-10-46-18-22-51(23-19-46)90-28-9-15-57-59(65(82)83)73-67(93-57)75-26-24-48-11-7-12-52(53(48)43-75)62(79)74-66-71-54-13-5-6-14-56(54)92-66/h5-7,11-14,16-23,44,50,55,61,77H,9,15,24-43H2,1-4H3,(H,69,80)(H,72,78)(H,82,83)(H,71,74,79)/t50-,55+,61-/m1/s1
• InChIKey: LOJJAKUNUJJOKC-MXEISZGISA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCC#Cc4ccc(cc4)OCCCc5c(nc(s5)N6CCc7cccc(c7C6)C(=O)Nc8nc9ccccc9s8)C(=O)O)O
  OpenEye OEToolkits 2.0.7: Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCC#Cc4ccc(cc4)OCCCc5c(nc(s5)N6CCc7cccc(c7C6)C(=O)Nc8nc9ccccc9s8)C(=O)O)O
  CACTVS 3.385: Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCC#Cc4ccc(OCCCc5sc(nc5C(O)=O)N6CCc7cccc(C(=O)Nc8sc9ccccc9n8)c7C6)cc4)C(C)(C)C)cc2
  CACTVS 3.385: Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)CCOCCOCCOCCOCCOCCOCC#Cc4ccc(OCCCc5sc(nc5C(O)=O)N6CCc7cccc(C(=O)Nc8sc9ccccc9n8)c7C6)cc4)C(C)(C)C)cc2
• Formula: C68 H80 N8 O14 S3
• Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]-5-[3-[4-[3-[2-[2-[2-[2-[2-[3-[[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• ChEMBL: CHEMBL5205953
• PDB chain: 6zhc Chain AAA Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6zhc Structural Insights into PROTAC-Mediated Degradation of Bcl-xL.
• Resolution: 1.92 Å
• Binding residue (original residue number in PDB): N67 R69 W88 Y98 P99 R107 I109 H110 S111 Y112 H115 W117
• Binding residue (residue number reindexed from 1): N9 R11 W30 Y40 P41 R49 I51 H52 S53 Y54 H57 W59
• Annotation score: 1

External links

• PDB: RCSB:6zhc, PDBe:6zhc, PDBj:6zhc
• PDBsum: 6zhc
• PubMed: 32697072
• UniProt: P40337|VHL_HUMAN von Hippel-Lindau disease tumor suppressor (Gene Name=VHL)