Structure of PDB 2acx Chain A Binding Site BS01

Receptor Information
>2acx Chain A (length=495) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KARKGKSKKWRQMLQFPHISQCEELRLSLERDYHSLCERNPIGRLLFREF
CATRPELSRCVAFLDGVAEYEVTPDDKRKACGRNLTQNFLSHTGPDLIPE
VPRQLVTNCTQRLEQGPCKDLFQELTRLTHEYLSVAPFADYLDSIYFNRF
LQWKWLERQPVTKNTFRQYRVLGKGGFGEVCACQVRATGKMYACKKLEKK
RIKKRKGEAMALNEKQILEKVNSRFVVSLAYAYETKDALCLVLTLMNGGD
LKFHIYHMGQAGFPEARAVFYAAEICCGLEDLHRERIVYRDLKPENILLD
DHGHIRISDLGLAVHVPEGQTIKGRVGTVGYMAPEVVKNERYTFSPDWWA
LGCLLYEMIAGQSPFQQRKKKIKREEVERLVKEVPEEYSERFSPQARSLC
SQLLCKDPAERLGCRGGSAREVKEHPLFKKLNFKRLGAGMLEPPFKPDPQ
AIYCEPTDQDFYQKFATGSVPIPWQNEMVETECFQELNVFGLDGS
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain2acx Chain A Residue 577 [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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PDB2acx The Structure of G Protein-coupled Receptor Kinase (GRK)-6 Defines a Second Lineage of GRKs.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		K194 G195 V200 A213 K215 M266 L318 D329
Binding residue
(residue number reindexed from 1)		K174 G175 V180 A193 K195 M246 L298 D309
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 E315 N316 D329 E338 T348
Catalytic site (residue number reindexed from 1) D291 K293 E295 N296 D309 E318 T328
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2acx, PDBe:2acx, PDBj:2acx
PDBsum2acx
PubMed16613860
UniProtP43250|GRK6_HUMAN G protein-coupled receptor kinase 6 (Gene Name=GRK6)

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