Structure of PDB 3cif Chain C Binding Site BS01

Receptor Information
>3cif Chain C (length=338) Species: 5807 (Cryptosporidium parvum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TATLGINGFGRIGRLVLRACMERNDITVVAINDPFMDVEYMAYLLKYDSV
HGNFNGTVEVSGKDLCINGKVVKVFQAKDPAEIPWGASGAQIVCESTGVF
TTEEKASLHLKGGAKKVIISAPPKDNVPMYVMGVNNTEYDPSKFNVISNA
SSTTNCLAPLAKIINDKFGIVEGLMTTVHSLTANQLTVDGPSKGGKDWRA
GRCAGNNIIPASTGAAKAVGKVIPALNGKLTGMAIRVPTPDVSVVDLTCK
LAKPASIEEIYQAVKEASNGPMKGIMGYTSDDVVSTDFIGCKYSSILDKN
ACIALNDSFVKLISWYDNESGYSNRLVDLAVYVASRGL
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 chain3cif Chain C Residue 5465 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cif An unexpected phosphate binding site in Glyceraldehyde 3-Phosphate Dehydrogenase: Crystal structures of apo, holo and ternary complex of Cryptosporidium parvum enzyme
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N8 G9 G11 R12 I13 N33 D34 P35 F36 S97 T98 G99 F101 S121 S153 A184 N319 Y323
Binding residue
(residue number reindexed from 1)		N7 G8 G10 R11 I12 N32 D33 P34 F35 S96 T97 G98 F100 S120 S152 A183 N318 Y322
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S153 H180
Catalytic site (residue number reindexed from 1) S152 H179
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:0042802 identical protein binding
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:3cif, PDBe:3cif, PDBj:3cif
PDBsum3cif
PubMed19243605
UniProtQ7YYQ9

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