Structure of PDB 5jpi Chain A Binding Site BS01

Receptor Information

>5jpi Chain A (length=496) Species: 5807 (Cryptosporidium parvum)

AYKMESRIKDISLAEFGLQDMEIAKTDMMGLVELQRKYRDSKPLKGARIT
GSLHLTIETSVLVETLYELGAEIRWCSCNIYSTQDHAAAALVKKNIATVF
AWKNETIEDYWVCLNDAMTWRNPNDKDKICGPNLIVDDGGDATLILHEGV
KAEIEYEKYNKIPEYLETELDENGKQLSMDLKCMYKVLKMELLKNPFRWR
GMLKDLYGVSEETTTGVLRLKIMESEGKLLLPAINVNDSVTKSKFDNTYG
CRQSLLHGLFNGCIQMLAGKKIVVLGYGEVGKGCAQGLSGVGARVIVTEI
DPICALQASMEGYQVSVLEDVVSEADIFITATGNKDVITVEHMRKMKENA
YIANIGHFDDEIDVYGLENYPGIKVIEVKQNVHKFTFPDTQKSVILLCKG
RLVNLGCATGHPPLVMSMSFTNQVLAQMDLWKSRELVDRSKNTRFFVKKL
SKELDEYVARLHLDVLGIKLTKLTETQAKYINVSINGPYKSEDYRY

Ligand information

• Ligand ID: NAD
• InChI: InChI=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
• InChIKey: BAWFJGJZGIEFAR-NNYOXOHSSA-N
• SMILES:
  CACTVS 3.341: NC(=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 1.5.0: c1cc(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 3.341: NC(=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 1.5.0: c1cc(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
• Formula: C21 H27 N7 O14 P2
• Name: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
• ChEMBL: CHEMBL1234613
• DrugBank: DB14128
• PDB chain: 5jpi Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5jpi 2.15 Angstrom Crystal Structure of S-adenosylhomocysteinase from Cryptosporidium parvum in Complex with D-Eritadenine and NAD.
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): T212 T213 T214 N246 G275 G277 E278 V279 E298 I299 T331 N333 I354 G355 H356 N403
• Binding residue (residue number reindexed from 1): T213 T214 T215 N247 G276 G278 E279 V280 E299 I300 T332 N334 I355 G356 H357 N404
• 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): 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

External links

• PDB: RCSB:5jpi, PDBe:5jpi, PDBj:5jpi
• PDBsum: 5jpi
• UniProt: Q5CPH1