Structure of PDB 3dls Chain B Binding Site BS03

Receptor Information
>3dls Chain B (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVELEGLAACEGEYSQKYSTMSPLGSGAFGFVWTAVDKEKNKEVVVKFIK
KEWIEDPKLGKVTLEIAILSRVEHANIIKVLDIFENQGFFQLVMEKHGSG
LDLFAFIDRHPRLDEPLASYIFRQLVSAVGYLRLKDIIHRDIKDENIVIA
EDFTIKLIDFGSAAYLERGKLFYTFCGTIEYCAPEVLMGNPYRGPELEMW
SLGVTLYTLVFEENPFCELEETVEAAIHPPYLVSKELMSLVSGLLQPVPE
RRTTLEKLVTDPWVTQPVNLADYTWEEVFR
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 chain3dls Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dls Structural bases of PAS domain-regulated kinase (PASK) activation in the absence of activation loop phosphorylation.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L1005 G1006 V1013 V1026 K1028 I1065 H1084 G1087 D1089 V1135 I1145 D1146
Binding residue
(residue number reindexed from 1)		L24 G25 V32 V45 K47 I78 H97 G100 D102 V148 I158 D159
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D1128 K1130 E1132 N1133 D1146 L1153 T1165
Catalytic site (residue number reindexed from 1) D141 K143 E145 N146 D159 L166 T178
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3dls, PDBe:3dls, PDBj:3dls
PDBsum3dls
PubMed20943661
UniProtQ96RG2|PASK_HUMAN PAS domain-containing serine/threonine-protein kinase (Gene Name=PASK)

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