Structure of PDB 7u91 Chain B Binding Site BS01

Receptor Information

>7u91 Chain B (length=321) Species: 479434 (Sphaerobacter thermophilus DSM 20745)

DRLGVLTTTRRVVEQAQAVWIDHDAVAQIAEAFAARQVTPPTWNRELHWS
DGREALANYILVLDAVNFCFWGEPRWRIEYAGAVYDGYWALAASLKRALE
QGVPLTDASYLAEITRDDVATIFAGEGEIPLLDERARILRETGSVLAERF
AGRFSDAIAAAGRSAVALVDIVTNAFPSFRDVATYRGEQVRFYKRAQILV
SDLYGAFDGSDLGAFDDLGELTAFADYKVPQVLHHLGILRYAPALHDRLA
RREEIPAGSPEEVEIRAATIWGVEELRRALASRGHALDAYQVDWLLWDEG
QRLPAGTLPYHRTRTIFYLEH

Ligand information

• Ligand ID: 56B
• InChI: InChI=1S/C17H24N5O10P/c18-17-20-14-10(15(27)21-17)6(3-19-7-1-2-8(23)11(7)24)4-22(14)16-13(26)12(25)9(32-16)5-31-33(28,29)30/h1-2,4,7-9,11-13,16,19,23-26H,3,5H2,(H2,28,29,30)(H3,18,20,21,27)/t7-,8-,9+,11+,12+,13+,16+/m0/s1
• InChIKey: BSABGNSIPKXNDL-AEZJAUAXSA-N
• SMILES:
  CACTVS 3.385: NC1=Nc2n(cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O
  ACDLabs 12.01: n2(cc(CNC1C(O)C(O)C=C1)c3c2N=C(N)NC3=O)C4C(O)C(O)C(O4)COP(=O)(O)O
  OpenEye OEToolkits 1.9.2: c1c(c2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N)CNC4C=CC(C4O)O
  CACTVS 3.385: NC1=Nc2n(cc(CN[CH]3C=C[CH](O)[CH]3O)c2C(=O)N1)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O
  OpenEye OEToolkits 1.9.2: c1c(c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N)CN[C@H]4C=C[C@@H]([C@@H]4O)O
• Formula: C17 H24 N5 O10 P
• Name: 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-(5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
• ZINC: ZINC000584905107
• PDB chain: 7u91 Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7u91 Structural basis of Qng1-mediated salvage of the micronutrient queuine from queuosine-5'-monophosphate as the biological substrate.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): W48 N72 G92 Y93 W94 K199 I203 F229 D231 Y232 K233 D298 W299 W302
• Binding residue (residue number reindexed from 1): W43 N67 G87 Y88 W89 K194 I198 F224 D226 Y227 K228 D293 W294 W297
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 3.2.2.-

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity

Biological Process

• GO:0101030 tRNA-guanine transglycosylation

External links

• PDB: RCSB:7u91, PDBe:7u91, PDBj:7u91
• PDBsum: 7u91
• PubMed: 36610787
• UniProt: D1C7A6|QNG1_SPHTD Queuosine 5'-phosphate N-glycosylase/hydrolase (Gene Name=Sthe_2331)