Structure of PDB 7bgn Chain E Binding Site BS03

Receptor Information

>7bgn Chain E (length=202) Species: 3880 (Medicago truncatula)

NAVDSLLDSVKWDNKGLAVAIAQNVDTGAILMQGFANREAVATTISSRKA
TFYSRSRSSLWTKGETSNNFINVHDVFLDCDRDSIIYLGKPDGPTCHTGA
ETCYYTPVFDNKLALTSLYALESTISQRKAEVSWTKRLLLNDKLLCSKIR
EEANELCETLENNEDKSRTASEMADVLYHAMVLLALKDVKVEEVLQVLRQ
RF

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: 7bgn Chain E Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7bgn Structural and mechanistic insights into the bifunctional HISN2 enzyme catalyzing the second and third steps of histidine biosynthesis in plants.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): R183 S195 W196 Y240
• Binding residue (residue number reindexed from 1): R128 S133 W134 Y178
• Annotation score: 3

Enzymatic activity

• Enzyme Commision number: 3.-.-.-
  3.5.4.19: phosphoribosyl-AMP cyclohydrolase.
  3.6.1.31: phosphoribosyl-ATP diphosphatase.

Gene Ontology

Molecular Function

• GO:0004635 phosphoribosyl-AMP cyclohydrolase activity
• GO:0004636 phosphoribosyl-ATP diphosphatase activity

Biological Process

• GO:0000105 L-histidine biosynthetic process

External links

• PDB: RCSB:7bgn, PDBe:7bgn, PDBj:7bgn
• PDBsum: 7bgn
• PubMed: 33958623
• UniProt: A0A072U2X9