Structure of PDB 6qf4 Chain A Binding Site BS02

Receptor Information
>6qf4 Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENLYFQSMENFNNFYILTSKELGRGKFAVVRQCISKSTGQEYAAKFLKKR
RRGQDCRAEILHEIAVLELAKSCPRVINLHEVYENTSEIILILEYAAGGE
IFSLCLPELAEMVSENDVIRLIKQILEGVYYLHQNNIVHLDLKPQNILLS
SIYPLGDIKIVDFGMSRKIGHACIMGTPEYLAPEILNYDPITTATDMWNI
GIIAYMLLTHTSPFVGEDNQETYLNISQVNVDYSEETFSSVSQLATDFIQ
SLLVKNPEKRPTAEICLSHSWLQQWDFENLFHPEETS
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 chain6qf4 Chain A Residue 405 [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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PDB6qf4 On-chip crystallization for serial crystallography experiments and on-chip ligand-binding studies.
Resolution2.495 Å
Binding residue
(original residue number in PDB)		A60 K62 A113 E117 L165 D179
Binding residue
(residue number reindexed from 1)		A43 K45 A96 E100 L148 D162
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D158 K160 Q162 N163 D179 T198
Catalytic site (residue number reindexed from 1) D141 K143 Q145 N146 D162 T177
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine 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:6qf4, PDBe:6qf4, PDBj:6qf4
PDBsum6qf4
PubMed31316815
UniProtO94768|ST17B_HUMAN Serine/threonine-protein kinase 17B (Gene Name=STK17B)

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