Structure of PDB 3dls Chain E Binding Site BS02

Receptor Information
>3dls Chain E (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVELEGLAACEGEYSQKYSTMSPLGSGAFGFVWTAVDKEKNKEVVVKFIK
KEKVWIEDPKLGKVTLEIAILSRVEHANIIKVLDIFENQGFFQLVMEKHG
SGLDLFAFIDRHPRLDEPLASYIFRQLVSAVGYLRLKDIIHRDIKDENIV
IAEDFTIKLIDFGSAAYLERGKLFYTFCGTIEYCAPEVLMGNPYRGPELE
MWSLGVTLYTLVFEENPFCELEETVEAAIHPPYLVSKELMSLVSGLLQPV
PERRTTLEKLVTDPWVTQPVNLADYTWEEVFR
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 E Residue 5 [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)		G1006 V1013 V1026 K1028 I1065 H1084 G1087 D1089 V1135 I1145 D1146
Binding residue
(residue number reindexed from 1)		G25 V32 V45 K47 I80 H99 G102 D104 V150 I160 D161
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) D143 K145 E147 N148 D161 L168 T180
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
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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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