Structure of PDB 5tj9 Chain A Binding Site BS01

Receptor Information

>5tj9 Chain A (length=493) Species: 353152 (Cryptosporidium parvum Iowa II)

KMESRIKDISLAEFGLQDMEIAKTDMMGLVELQRKYRDSKPLKGARITGS
LHLTIETSVLVETLYELGAEIRWCSCNIYSTQDHAAAALVKKNIATVFAW
KNETIEDYWVCLNDAMTWRNPNDKDKICGPNLIVDDGGDATLILHEGVKA
EIEYEKYNKIPEYLETELDENGKQLSMDLKCMYKVLKMELLKNPFRWRGM
LKDLYGVSEETTTGVLRLKIMESEGKLLLPAINVNDSVTKSKFDNTYGCR
QSLLHGLFNGCIQMLAGKKIVVLGYGEVGKGCAQGLSGVGARVIVTEIDP
ICALQASMEGYQVSVLEDVVSEADIFITATGNKDVITVEHMRKMKENAYI
ANIGHFDDEIDVYGLENYPGIKVIEVKQNVHKFTFPDTQKSVILLCKGRL
VNLGCATGHPPLVMSMSFTNQVLAQMDLWKSRELVDRSKTRFFVKKLSKE
LDEYVARLHLDVLGIKLTKLTETQAKYINVSINGPYKSEDYRY

Ligand information

• Ligand ID: 7CY
• InChI: InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1
• InChIKey: UGRNVLGKAGREKS-GCXDCGAKSA-N
• SMILES:
  ACDLabs 12.01: n1cnc2c(c1N)ncn2C3C(O)C(C(C3)CO)O
  CACTVS 3.385: Nc1ncnc2n(cnc12)[CH]3C[CH](CO)[CH](O)[CH]3O
  OpenEye OEToolkits 2.0.6: c1nc(c2c(n1)n(cn2)C3CC(C(C3O)O)CO)N
  OpenEye OEToolkits 2.0.6: c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)CO)N
  CACTVS 3.385: Nc1ncnc2n(cnc12)[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O
• Formula: C11 H15 N5 O3
• Name: (1R,2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol;
  Aristeromycin
• ChEMBL: CHEMBL49935
• ZINC: ZINC000003832327
• PDB chain: 5tj9 Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5tj9 2.6 Angstrom Crystal Structure of S-adenosylhomocysteinase from Cryptosporidium parvum in Complex with Aristeromycin and NAD
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): H53 T55 E57 D137 E211 T212 D245 H356 H410 M415
• Binding residue (residue number reindexed from 1): H52 T54 E56 D136 E210 T211 D244 H355 H409 M414
• Annotation score: 2

Enzymatic activity

• Catalytic site (original residue number in PDB): H53 S76 S81 D137 E211 N236 K241 D245 N246 C250 H356 H410 S418 Q422
• Catalytic site (residue number reindexed from 1): H52 S75 S80 D136 E210 N235 K240 D244 N245 C249 H355 H409 S417 Q421
• 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:5tj9, PDBe:5tj9, PDBj:5tj9
• PDBsum: 5tj9
• UniProt: Q5CPH1