Structure of PDB 1uay Chain B Binding Site BS01

Receptor Information

>1uay Chain B (length=238) Species: 300852 (Thermus thermophilus HB8)

MERSALVTGGASGLGRAAALALKARGYRVVVLDLRREGEDLIYVEGDVTR
EEDVRRAVARAQEEAPLFAVVSAAGVGLAEKILGKEGPHGLESFRRVLEV
NLLGTFNVLRLAAWAMRENPPDAEGQRGVIVNTASVAAFEGQIGQAAYAA
SKGGVVALTLPAARELAGWGIRVVTVAPGLFDTPLPEKAKASLAAQVPFP
PRLGRPEEYAALVLHILENPMLNGEVVRLDGALRMAPR

Ligand information

• Ligand ID: ADN
• InChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
• InChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
• SMILES:
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
  ACDLabs 10.04: n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
• Formula: C10 H13 N5 O4
• Name: ADENOSINE
• ChEMBL: CHEMBL477
• DrugBank: DB00640
• ZINC: ZINC000002169830
• PDB chain: 1uay Chain B Residue 1002

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1uay Crystal Structure of Type II 3-Hydroxyacyl-CoA Dehydrogenase from Thermus thermophilus HB8
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): G9 S12 D33 L34 D47 V48 A74 G75 V100
• Binding residue (residue number reindexed from 1): G9 S12 D33 L34 D47 V48 A74 G75 V100
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): G13 S135 Y148 K152
• Catalytic site (residue number reindexed from 1): G13 S135 Y148 K152

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:1uay, PDBe:1uay, PDBj:1uay
• PDBsum: 1uay
• UniProt: Q7SIA1