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Structure of PDB 4f0f Chain A Binding Site BS01

Receptor Information
>4f0f Chain A (length=276) Species: 44689 (Dictyostelium discoideum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLPTLADNEIEYEKQIGKGGFGLVHKGRLVKDKSVVAIKSLILGDSEGET
EMIEKFQEFQREVFIMSNLNHPNIVKLYGLMHNPPRMVMEFVPCGDLYHR
LLDKAHPIKWSVKLRLMLDIALGIEYMQNQNPPIVHRDLRSPNIFLQSLD
ENAPVCAKVADFGLSQQSVHSVSGLLGNFQWMAPETIGAEEESYTEKADT
YSFAMILYTILTGEGPFDEYSYGKIKFINMIREEGLRPTIPEDCPPRLRN
VIELCWSGDPKKRPHFSYIVKELSEL
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain4f0f Chain A Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4f0f Roco kinase structures give insights into the mechanism of Parkinson disease-related leucine-rich-repeat kinase 2 mutations.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K1034 V1040 A1053 F1107 V1108 R1156 F1161 D1177
Binding residue
(residue number reindexed from 1)		K18 V24 A37 F91 V92 R140 F145 D161
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D1154 R1156 P1158 N1159 D1177 N1194
Catalytic site (residue number reindexed from 1) D138 R140 P142 N143 D161 N178
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:4f0f, PDBe:4f0f, PDBj:4f0f
PDBsum4f0f
PubMed22689969
UniProtQ6XHB2|ROCO4_DICDI Probable serine/threonine-protein kinase roco4 (Gene Name=roco4)

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