Structure of PDB 4ts5 Chain B Binding Site BS01

Receptor Information

>4ts5 Chain B (length=209) Species: 2287 (Saccharolobus solfataricus)

QKIPVKVVTWDEIVSLSTKLAEKIKADEYNVNVIVAIARGGLVPARLVAD
VLGVFDILSIKIEHWIETASHTPEAKVKYPFKVDLSDKNVLIIDDITDTG
DSIELARKYVMENFRPTEVKTATLQYIKPAAKIIPDYYAEEIVSWAWFMY
PWNYWEDEINLVNKILIERKTKDIDINELKRNFVESYGIENPPISLDKIL
TEMKRRKIV

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: 4ts5 Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ts5 Adenine Phosphoribosyltransferase from Sulfolobus solfataricus Is an Enzyme with Unusual Kinetic Properties and a Crystal Structure that Suggests It Evolved from a 6-Oxopurine Phosphoribosyltransferase.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): D95 D96 I97 D99 T100 G101 S103 W148 F149
• Binding residue (residue number reindexed from 1): D94 D95 I96 D98 T99 G100 S102 W147 F148
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): D95 D96 D99
• Catalytic site (residue number reindexed from 1): D94 D95 D98
• Enzyme Commision number: 2.4.2.-

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016757 glycosyltransferase activity

External links

• PDB: RCSB:4ts5, PDBe:4ts5, PDBj:4ts5
• PDBsum: 4ts5
• PubMed: 25790177
• UniProt: Q97W95