Structure of PDB 5tls Chain D Binding Site BS01

Receptor Information
>5tls Chain D (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 IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain5tls Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tls 2.4 Angstrom Crystal Structure of S-adenosylhomocysteinase from Cryptosporidium parvum in Complex with DZ2002 and NAD
Resolution2.4 Å
Binding residue
(original residue number in PDB)		K489 Y493
Binding residue
(residue number reindexed from 1)		K487 Y491
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) 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:5tls, PDBe:5tls, PDBj:5tls
PDBsum5tls
PubMed
UniProtQ5CPH1

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