Structure of PDB 5aju Chain A Binding Site BS01

Receptor Information

>5aju Chain A (length=217) Species: 5111 (Claviceps purpurea)

PRAKICVFCGSSGGASPAHMEAARQLGRVMAENNIDLVYGGGTVGLMGEV
ARTVCSINGPESVHGIIPEALVRYERDGTYQTVKDNKQVVPTETVYGRTT
VVKDMHTRKKMMAEEVISGGPGSGFIGLSGGYGTMEEVFEVITWNQLGIH
TKGICLLNVEGYWDGILQWINMAAAQGFVQPGNETIVVSAGDAEGAVRAL
REYKVSEATFKLEWGRQ

Ligand information

• Ligand ID: RP5
• InChI: InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1
• InChIKey: KTVPXOYAKDPRHY-TXICZTDVSA-N
• SMILES:
  CACTVS 3.370: O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.7.0: C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)OP(=O)(O)O
  OpenEye OEToolkits 1.7.0: C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
  CACTVS 3.370: O[C@@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]1O
  ACDLabs 12.01: O=P(O)(O)OCC1OC(O)C(O)C1O
• Formula: C5 H11 O8 P
• Name: 5-O-phosphono-beta-D-ribofuranose;
  [(2R,3S,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE;
  5-O-phosphono-beta-D-ribose;
  5-O-phosphono-D-ribose;
  5-O-phosphono-ribose
• ChEMBL: CHEMBL1235722
• DrugBank: DB04352
• ZINC: ZINC000004228241
• PDB chain: 5aju Chain A Residue 1241

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5aju The Three-Dimensional Structure of "Lonely Guy" from Claviceps Purpurea Provides Insights Into the Phosphoribohydrolase Function of Rossmann Fold-Containing Lysine Decarboxylase-Like Proteins.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): S34 R131 G154 Y155 G156 T157 E160
• Binding residue (residue number reindexed from 1): S11 R108 G131 Y132 G133 T134 E137
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity
• GO:0016799 hydrolase activity, hydrolyzing N-glycosyl compounds

Biological Process

• GO:0009691 cytokinin biosynthetic process

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:5aju, PDBe:5aju, PDBj:5aju
• PDBsum: 5aju
• PubMed: 26010010
• UniProt: M1VUY5