Structure of PDB 4wv7 Chain A Binding Site BS01

Receptor Information

>4wv7 Chain A (length=145) Species: 9606 (Homo sapiens)

DVAPLSLGLETAGGVMTALIKRNSTIPTKQTQIFTTYSDNQPGVLIQVYE
GERAMTKDNNLLGRFELSGIPPAPRGVPQIEVTFDIDANGILNVTATDKS
TGKANKITITNDLSKEEIERMVQEAEKYKAEDEVQRERVSKNALE

Ligand information

• Ligand ID: 3UM
• InChI: InChI=1S/C20H30O4/c1-5-13-7-8-15-14(12(13)2)11-16(21)20(24)18(15,3)9-6-10-19(20,4)17(22)23/h5,7,12,14-16,21,24H,1,6,8-11H2,2-4H3,(H,22,23)/t12-,14-,15-,16+,18+,19+,20-/m0/s1
• InChIKey: OKUNNUNVWSVFGB-GWXXFZPSSA-N
• SMILES:
  CACTVS 3.385: C[C@@H]1[C@@H]2C[C@@H](O)[C@]3(O)[C@](C)(CCC[C@]3(C)C(O)=O)[C@H]2CC=C1C=C
  OpenEye OEToolkits 1.9.2: C[C@@H]1[C@@H]2C[C@H]([C@@]3([C@@]([C@H]2CC=C1C=C)(CCC[C@]3(C)C(=O)O)C)O)O
  CACTVS 3.385: C[CH]1[CH]2C[CH](O)[C]3(O)[C](C)(CCC[C]3(C)C(O)=O)[CH]2CC=C1C=C
  ACDLabs 12.01: O=C(O)C3(C)C2(O)C(C1CC=C(/C=C)C(C1CC2O)C)(C)CCC3
  OpenEye OEToolkits 1.9.2: CC1C2CC(C3(C(C2CC=C1C=C)(CCCC3(C)C(=O)O)C)O)O
• Formula: C20 H30 O4
• Name: (5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid
• ZINC: ZINC000263620843
• PDB chain: 4wv7 Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4wv7 The novolactone natural product disrupts the allosteric regulation of hsp70.
• Resolution: 2.42 Å
• Binding residue (original residue number in PDB): E444 L456 I480 G484 I485 L486 L510
• Binding residue (residue number reindexed from 1): E50 L62 I86 G90 I91 L92 L113
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0005524 ATP binding
• GO:0140662 ATP-dependent protein folding chaperone

External links

• PDB: RCSB:4wv7, PDBe:4wv7, PDBj:4wv7
• PDBsum: 4wv7
• PubMed: 25544045
• UniProt: P0DMV8|HS71A_HUMAN Heat shock 70 kDa protein 1A (Gene Name=HSPA1A)