Structure of PDB 3nyn Chain A Binding Site BS01

Receptor Information
>3nyn Chain A (length=553) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELENIVANTVLLKAREGGGGNRKGKSKKWRQMLQFPHISQCEELRLSLER
DYHSLCERQPIGRLLFREFCATRPELSRCVAFLDGVAEYEVTPDDKRKAC
GRQLTQNFLSHTGPDLIPEVPRQLVTNCTQRLEQGPCKDLFQELTRLTHE
YLSVAPFADYLDSIYFNRFLQWKWLERQPVTKNTFRQYRVLGKGGFGEVC
ACQVRATGKMYACKKLEKKRIKKRKGEAMALNEKQILEKVNSRFVVSLAY
AYETKDALCLVLTLMNGGDLKFHIYHMGQAGFPEARAVFYAAEICCGLED
LHRERIVYRDLKPENILLDDHGHIRISDLGLAVHVPEGQTIKGRVGTVGY
MAPEVVKNERYTFSPDWWALGCLLYEMIAGQSPFQKKIKREEVERLVKEV
PEEYSERFSPQARSLCSQLLCKDPAERLGCRGGSAREVKEHPLFKKLNFK
RLGAGMLEPPFKPDPQAIYCKDVLDIEQFSTVKGVELEPTDQDFYQKFAT
GSVPIPWQNEMVETECFQELNVFGLDGSVPPDLDWKGQPPAPPKKGLLQR
LFS
Ligand information
Ligand IDSGV
InChIInChI=1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1
InChIKeyOBZJZDHRXBKKTJ-JTFADIMSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)C(=O)N
ACDLabs 12.01O=C(c2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N)N
CACTVS 3.370NC(=O)c1cn([CH]2O[CH](CO)[CH](O)[CH]2O)c3ncnc(N)c13
OpenEye OEToolkits 1.7.0c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C(=O)N
CACTVS 3.370NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c3ncnc(N)c13
FormulaC12 H15 N5 O5
NameSANGIVAMYCIN;
4-amino-7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
ChEMBLCHEMBL101892
DrugBank
ZINCZINC000004217438
PDB chain3nyn Chain A Residue 577 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nyn Molecular basis for activation of G protein-coupled receptor kinases.
Resolution2.72 Å
Binding residue
(original residue number in PDB)		L192 V200 A213 M266 D270 L318
Binding residue
(residue number reindexed from 1)		L191 V199 A212 M265 D269 L317
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.00,Kd=1uM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 E315 N316 D329 E338 T348
Catalytic site (residue number reindexed from 1) D310 K312 E314 N315 D328 E337 T347
Enzyme Commision number 2.7.11.16: [G-protein-coupled receptor] kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004703 G protein-coupled receptor kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0047696 beta-adrenergic receptor kinase activity
Biological Process
GO:0006468 protein phosphorylation
GO:0007165 signal transduction
GO:0007186 G protein-coupled receptor signaling pathway
GO:0008277 regulation of G protein-coupled receptor signaling pathway
GO:0009966 regulation of signal transduction
GO:0016055 Wnt signaling pathway
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3nyn, PDBe:3nyn, PDBj:3nyn
PDBsum3nyn
PubMed20729810
UniProtP43250|GRK6_HUMAN G protein-coupled receptor kinase 6 (Gene Name=GRK6)

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