Structure of PDB 4uof Chain C Binding Site BS01

Receptor Information
>4uof Chain C (length=151) Species: 6689 (Penaeus vannamei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVRERTFIAVKPDGVQRGLIGEIIKRFEAKGFKLAGMKYIQASEDLLKQH
YIDLADKPFYPGLCKYMSSGPVVAMCWEGTGVVKTARVMMGETRPADSKP
GTIRGDFCIEVGRNIIHGSDSVESANKEIALWFKPEELVSWTQTNESWIY
E
Ligand information
Ligand IDDAT
InChIInChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKeyDAEAPNUQQAICNR-RRKCRQDMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P](O)(O)=O)O3
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
FormulaC10 H15 N5 O9 P2
Name2'-DEOXYADENOSINE-5'-DIPHOSPHATE;
DADP
ChEMBL
DrugBank
ZINCZINC000008215728
PDB chain4uof Chain C Residue 1152 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4uof Structure of Nucleoside Diphosphate Kinase from the Pacific Shrimp (Litopenaeus Vannamei) in Binary Complexes with Purine and Pyrimidine Nucleoside Diphosphates
Resolution2.102 Å
Binding residue
(original residue number in PDB)		L54 F59 T93 V111
Binding residue
(residue number reindexed from 1)		L54 F59 T93 V111
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K11 Y51 N114 H117 E128
Catalytic site (residue number reindexed from 1) K11 Y51 N114 H117 E128
Enzyme Commision number 2.7.4.6: nucleoside-diphosphate kinase.
Gene Ontology
Molecular Function
GO:0004550 nucleoside diphosphate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0006183 GTP biosynthetic process
GO:0006228 UTP biosynthetic process
GO:0006241 CTP biosynthetic process
GO:0009142 nucleoside triphosphate biosynthetic process
GO:0016310 phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4uof, PDBe:4uof, PDBj:4uof
PDBsum4uof
PubMed25195883
UniProtA5J299

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