Structure of PDB 1xqs Chain C Binding Site BS01

Receptor Information

>1xqs Chain C (length=165) Species: 9606 (Homo sapiens)

ERNVLIFDLGGGTFDVSILTIDDGIFEVKATAGDTHLGGEDFDNRLVNHF
VEEFKRKHKKDISQNKRAVRRLRTACERAKRTLSSSTQASLEIDSLFEGI
DFYTSITRARFEELCSDLFRSTLEPVEKALRDAKLDKAQIHDLVLVGGST
RIPKVQKLLQDFFNG

Ligand information

• Ligand ID: AMP
• InChI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
• InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
• SMILES:
  CACTVS 3.370: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
  CACTVS 3.370: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
  ACDLabs 12.01: O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
• Formula: C10 H14 N5 O7 P
• Name: ADENOSINE MONOPHOSPHATE
• ChEMBL: CHEMBL752
• DrugBank: DB00131
• ZINC: ZINC000003860156
• PDB chain: 1xqs Chain C Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1xqs Regulation of Hsp70 Function by HspBP1; Structural Analysis Reveals an Alternate Mechanism for Hsp70 Nucleotide Exchange
• Resolution: 2.9 Å
• Binding residue (original residue number in PDB): E268 K271 R272 S275 G339 S340 R342
• Binding residue (residue number reindexed from 1): E77 K80 R81 S84 G148 S149 R151
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): D199
• Catalytic site (residue number reindexed from 1): D8

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:1xqs, PDBe:1xqs, PDBj:1xqs
• PDBsum: 1xqs
• PubMed: 15694338
• UniProt: P0DMV8|HS71A_HUMAN Heat shock 70 kDa protein 1A (Gene Name=HSPA1A)