Structure of PDB 6bdn Chain A Binding Site BS02

Receptor Information
>6bdn Chain A (length=307) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPEIADLFYKDDPEELFIGLHEIGHGSFGAVYFATNAHTSEVVAIKKMSY
SGKQTHEKWQDILKEVKFLRQLKHPNTIEYKGCYLKEHTAWLVMEYCLGS
ASDLLEVHKKPLQEVEIAAITHGALHGLAYLHSHALIHRDIKAGNILLTE
PGQVKLADFGSASMASPANSFVGTPYWMAPEVILAMDEGQYDGKVDIWSL
GITCIELAERKPPLFNMNAMSALYHIAQNDSPTLQSNEWTDSFRRFVDYC
LQKIPQERPTSAELLRHDFVRRDRPLRVLIDLIQRTKDAVRELDNLQYRK
MKKILFQ
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 chain6bdn Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6bdn Crystal structure of human TAO3 kinase binding ADP
Resolution1.5 Å
Binding residue
(original residue number in PDB)		I30 F35 V38 A51 K53 M101 C104 L154 D165
Binding residue
(residue number reindexed from 1)		I23 F28 V31 A44 K46 M94 C97 L147 D158
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D147 K149 N152 D165 P174 T181
Catalytic site (residue number reindexed from 1) D140 K142 N145 D158 P167 T174
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:6bdn, PDBe:6bdn, PDBj:6bdn
PDBsum6bdn
PubMed
UniProtQ9H2K8|TAOK3_HUMAN Serine/threonine-protein kinase TAO3 (Gene Name=TAOK3)

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