Structure of PDB 5a6n Chain A Binding Site BS01

Receptor Information
>5a6n Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVEDHYEMGEELGSGQFAIVRKCRQKGTGKEYAAKFIKKRRLSSSRRGVS
REEIEREVNILREIRHPNIITLHDIFENKTDVVLILELVSGGELFDFLAE
KESLTEDEATQFLKQILDGVHYLHSKRIAHFDLKPENIMLLDKNVPNPRI
KLIDFGIAHKIEAGNEFKNIFGTPEFVAPEIVNYEPLGLEADMWSIGVIT
YILLSGASPFLGETKQETLTNISAVNYDFDEEYFSNTSELAKDFIRRLLV
KDPKRRMTIAQSLEHSWIKAI
Ligand information
Ligand IDU7E
InChIInChI=1S/C7H7N5O2S/c8-15(13,14)6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,(H2,8,13,14)(H,9,10,11,12)
InChIKeyBIOBAIFFWOWFPU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1cccc(c1)c2[nH]nnn2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)S(=O)(=O)N)c2[nH]nnn2
FormulaC7 H7 N5 O2 S
Name5-(3-SULFAMOYLPHENYL)-1H-1,2,3,4-TETRAZOL-1-IDE
ChEMBL
DrugBank
ZINCZINC000095221676
PDB chain5a6n Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5a6n De Novo Fragment Design for Drug Discovery and Chemical Biology.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		K42 D161
Binding residue
(residue number reindexed from 1)		K35 D154
Annotation score1
Binding affinityMOAD: ic50=52uM
PDBbind-CN: -logKd/Ki=4.28,IC50=52uM
Enzymatic activity
Catalytic site (original residue number in PDB) D139 K141 E143 N144 D161 T180
Catalytic site (residue number reindexed from 1) D132 K134 E136 N137 D154 T173
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:5a6n, PDBe:5a6n, PDBj:5a6n
PDBsum5a6n
PubMed26486226
UniProtO43293|DAPK3_HUMAN Death-associated protein kinase 3 (Gene Name=DAPK3)

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