Structure of PDB 3cps Chain A Binding Site BS01

Receptor Information
>3cps Chain A (length=334) Species: 353152 (Cryptosporidium parvum Iowa II) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTLGINGFGRIGRLVLRACMERNDITVVAINDPFMDVEYMAYLLKYDSVH
GNFNGTVEVSGDLCINGKVVKVFQAKDPAEIPWGASGAQIVCESTGVFTT
EEKASLHLKGGAKKVIISAPPKDNVPMYVMGVNNTEYDPSKFNVISNASC
TTNCLAPLAKIINDKFGIVEGLMTTVHSLTANQLTVDGPSKGDWRAGRCA
GNNIIPASTGAAKAVGKVIPALNGKLTGMAIRVPTPDVSVVDLTCKLAKP
ASIEEIYQAVKEASNGPMKGIMGYTSDDVVSTDFIGCKYSSIFDKNACIA
LNDSFVKLISWYDNESGYSNRLVDLAVYVASRGL
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 chain3cps Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cps Crystal structure of Cryptosporidium parvum glyceraldehyde-3-phosphate dehydrogenase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N23 G24 G26 R27 I28 N48 D49 P50 F51 S112 T113 G114 F116 S136 C168 A199 N334 Y338
Binding residue
(residue number reindexed from 1)		N6 G7 G9 R10 I11 N31 D32 P33 F34 S94 T95 G96 F98 S118 C150 A181 N314 Y318
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) C168 H195
Catalytic site (residue number reindexed from 1) C150 H177
Enzyme Commision number 1.2.1.12: glyceraldehyde-3-phosphate dehydrogenase (phosphorylating).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004365 glyceraldehyde-3-phosphate dehydrogenase (NAD+) (phosphorylating) activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0006006 glucose metabolic process
GO:0006096 glycolytic process
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:3cps, PDBe:3cps, PDBj:3cps
PDBsum3cps
PubMed
UniProtQ5CWT6

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