Structure of PDB 5jpi Chain A Binding Site BS02

Receptor Information
>5jpi Chain A (length=496) Species: 5807 (Cryptosporidium parvum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AYKMESRIKDISLAEFGLQDMEIAKTDMMGLVELQRKYRDSKPLKGARIT
GSLHLTIETSVLVETLYELGAEIRWCSCNIYSTQDHAAAALVKKNIATVF
AWKNETIEDYWVCLNDAMTWRNPNDKDKICGPNLIVDDGGDATLILHEGV
KAEIEYEKYNKIPEYLETELDENGKQLSMDLKCMYKVLKMELLKNPFRWR
GMLKDLYGVSEETTTGVLRLKIMESEGKLLLPAINVNDSVTKSKFDNTYG
CRQSLLHGLFNGCIQMLAGKKIVVLGYGEVGKGCAQGLSGVGARVIVTEI
DPICALQASMEGYQVSVLEDVVSEADIFITATGNKDVITVEHMRKMKENA
YIANIGHFDDEIDVYGLENYPGIKVIEVKQNVHKFTFPDTQKSVILLCKG
RLVNLGCATGHPPLVMSMSFTNQVLAQMDLWKSRELVDRSKNTRFFVKKL
SKELDEYVARLHLDVLGIKLTKLTETQAKYINVSINGPYKSEDYRY
Ligand information
Ligand IDDEA
InChIInChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/m1/s1
InChIKeyLIEMBEWXEZJEEZ-INEUFUBQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(C[C@@H](O)[C@@H](O)C(O)=O)cnc12
ACDLabs 10.04O=C(O)C(O)C(O)Cn1c2ncnc(c2nc1)N
CACTVS 3.341Nc1ncnc2n(C[CH](O)[CH](O)C(O)=O)cnc12
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)CC(C(C(=O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C[C@H]([C@H](C(=O)O)O)O)N
FormulaC9 H11 N5 O4
NameD-ERITADENINE
ChEMBLCHEMBL1095280
DrugBankDB03769
ZINCZINC000002047002
PDB chain5jpi Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5jpi 2.15 Angstrom Crystal Structure of S-adenosylhomocysteinase from Cryptosporidium parvum in Complex with D-Eritadenine and NAD.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		H53 T55 E57 E211 T212 K241 D245 L404 G409 H410 M415
Binding residue
(residue number reindexed from 1)		H54 T56 E58 E212 T213 K242 D246 L405 G410 H411 M416
Annotation score2
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) H54 S77 S82 D138 E212 N237 K242 D246 N247 C251 H357 H411 S419 Q423
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:5jpi, PDBe:5jpi, PDBj:5jpi
PDBsum5jpi
PubMed
UniProtQ5CPH1

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