Structure of PDB 3niz Chain A Binding Site BS02

Receptor Information
>3niz Chain A (length=288) Species: 353152 (Cryptosporidium parvum Iowa II) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YFQGLMEKYQKLEKVGEGTYGVVYKAKDSQGRIVALKRIRGIPSTAIREI
SLLKELHHPNIVSLIDVIHSERCLTLVFEFMEKDLKKVLDENKTGLQDSQ
IKIYLYQLLRGVAHCHQHRILHRDLKPQNLLINSDGALKLADFGLARAFG
IPVRHEVVTLWYRAPDVLMGSKKYSTSVDIWSIGCIFAEMITGKPLFPGV
TDDDQLPKIFSILGTPNPREWPQVQELPLWKQRTFQVFEKKPWSSIIPGF
CQEGIDLLSNMLCFDPNKRISARDAMNHPYFKDLDPQI
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3niz Chain A Residue 314 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3niz Cryptosporidium parvum cyclin-dependent kinase cgd5_2510 with ADP bound.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G32 V37 A49 K51 F100 M101 L151 D162
Binding residue
(residue number reindexed from 1)		G18 V23 A35 K37 F80 M81 L131 D142
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D144 K146 Q148 N149 D162 T182
Catalytic site (residue number reindexed from 1) D124 K126 Q128 N129 D142 T159
Enzyme Commision number 2.7.11.22: cyclin-dependent kinase.
2.7.11.23: [RNA-polymerase]-subunit kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004693 cyclin-dependent protein serine/threonine kinase activity
GO:0005524 ATP binding
GO:0046872 metal ion binding
Biological Process
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation
GO:0051301 cell division
GO:0051726 regulation of cell cycle
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3niz, PDBe:3niz, PDBj:3niz
PDBsum3niz
PubMed
UniProtQ5CRJ8

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