Structure of PDB 5utu Chain F Binding Site BS03

Receptor Information
>5utu Chain F (length=493) Species: 353152 (Cryptosporidium parvum Iowa II) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MESRIKDISLAEFGLQDMEIAKTDMMGLVELQRKYRDSKPLKGARITGSL
HLTIETSVLVETLYELGAEIRWCSCNIYSTQDHAAAALVKKNIATVFAWK
NETIEDYWVCLNDAMTWRNPNDKDKICGPNLIVDDGGDATLILHEGVKAE
IEYEKYNKIPEYLETELDENGKQLSMDLKCMYKVLKMELLKNPFRWRGML
KDLYGVSEETTTGVLRLKIMESEGKLLLPAINVNDSVTKSKFDNTYGCRQ
SLLHGLFNGCIQMLAGKKIVVLGYGEVGKGCAQGLSGVGARVIVTEIDPI
CALQASMEGYQVSVLEDVVSEADIFITATGNKDVITVEHMRKMKENAYIA
NIGHFDDEIDVYGLENYPGIKVIEVKQNVHKFTFPDTQKSVILLCKGRLV
NLGCATGHPPLVMSMSFTNQVLAQMDLWKSRELVDRSKNTRFFVKKLSKE
LDEYVARLHLDVLGIKLTKLTETQAKYINVSINGPYKSEDYRY
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain5utu Chain F Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5utu 2.65 Angstrom Resolution Crystal Structure of S-adenosylhomocysteinase from Cryptosporidium parvum in Complex with SAH and NAD
Resolution2.65 Å
Binding residue
(original residue number in PDB)		L52 H53 T55 N78 D137 E211 T212 K241 D245 H356 F357 G409 H410 M415
Binding residue
(residue number reindexed from 1)		L50 H51 T53 N76 D135 E209 T210 K239 D243 H354 F355 G407 H408 M413
Annotation score5
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) H51 S74 S79 D135 E209 N234 K239 D243 N244 C248 H354 H408 S416 Q420
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5utu, PDBe:5utu, PDBj:5utu
PDBsum5utu
PubMed
UniProtQ5CPH1

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