Structure of PDB 6uk3 Chain C Binding Site BS03

Receptor Information

>6uk3 Chain C (length=475) Species: 1257118 (Acanthamoeba castellanii str. Neff)

TQTQTQPAGNAFQYEIRDISLAEFGRKEINLAEHEMPGLMQTREKYGAEQ
PLKGVRLAGSLHMTIQTAVLIETLQALGANVRWCSCNIFSTQDHAAAAIV
AAGTPVFAWKGETLEEYWECTWKTLLFPDDMGPQLIVDDGGDATLMVHRG
FYAEDNPSILDDDEGSEELAIVNKLLKRIQKEKPGYWHKIVPELKGVSEE
TTTGVHRLYEMMKEGKLLFPALNVNDSVTKSKFDNVYGCRHSLVDAIMRA
TDVMLSGKVACVLGYGDVGKGSAESLKGQGARVVVTEVDPICALQACMAG
YEVVRIEDVLDKAEIFVTTTGNCDIIRIEHMEKMRHNAIVCNIGHFDNEI
QVKALKEFPGIKRIEIKPQVDQFVFPDGHAIVLLAEGRLVNLGCATGHPS
FVMSNSFTNQTLAQISLWKEKYELGVYTLPKKLDEEVARLHLEKLGAKLT
VLTDKQAKYLGIAKDGPYKPDHYRY

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: 6uk3 Chain C Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6uk3 Crystal Structure of S-adenosyl-L-homocysteine hydrolase from Acanthamoeba castellanii with bound NAD and Adenosine
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): H64 T66 Q68 D141 E202 T203 K232 D236 L391 L394 H400 M405
• Binding residue (residue number reindexed from 1): H62 T64 Q66 D139 E200 T201 K230 D234 L389 L392 H398 M403
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): H64 S87 S92 D141 E202 N227 K232 D236 N237 C241 H347 H400 S408 Q412
• Catalytic site (residue number reindexed from 1): H62 S85 S90 D139 E200 N225 K230 D234 N235 C239 H345 H398 S406 Q410
• Enzyme Commision number: 3.13.2.1: adenosylhomocysteinase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004013 adenosylhomocysteinase activity
• GO:0016787 hydrolase activity

Biological Process

• GO:0006730 one-carbon metabolic process
• GO:0033353 S-adenosylmethionine cycle

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:6uk3, PDBe:6uk3, PDBj:6uk3
• PDBsum: 6uk3
• UniProt: L8H6B5