Structure of PDB 5mrd Chain A Binding Site BS01

Receptor Information
>5mrd Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKIVEKRHVNKENKIP
YVQREKDVMSRLDHPFFVKLYFCFQDDEKLYFGLSYAKNGELLKYIRKIG
SFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFG
TAKVLSPESKQARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQL
VAGLPPFRAGNEGLIFAKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRL
GCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
Ligand information
Ligand IDS26
InChIInChI=1S/C18H13ClN2O4S2/c1-2-25-17(24)13-14(11-4-3-7-26-11)21(16(23)15(13)22)18-20-10-6-5-9(19)8-12(10)27-18/h3-8,14,22H,2H2,1H3/t14-/m1/s1
InChIKeyPKERYICWLBJVFG-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)C1=C(O)C(=O)N([C@@H]1c2sccc2)c3sc4cc(Cl)ccc4n3
OpenEye OEToolkits 2.0.6CCOC(=O)C1=C(C(=O)N(C1c2cccs2)c3nc4ccc(cc4s3)Cl)O
OpenEye OEToolkits 2.0.6CCOC(=O)C1=C(C(=O)N([C@@H]1c2cccs2)c3nc4ccc(cc4s3)Cl)O
CACTVS 3.385CCOC(=O)C1=C(O)C(=O)N([CH]1c2sccc2)c3sc4cc(Cl)ccc4n3
FormulaC18 H13 Cl N2 O4 S2
Nameethyl (2~{S})-1-(6-chloranyl-1,3-benzothiazol-2-yl)-4-oxidanyl-5-oxidanylidene-2-thiophen-2-yl-2~{H}-pyrrole-3-carboxylate;
PS267
ChEMBL
DrugBank
ZINCZINC000584905673
PDB chain5mrd Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mrd An Allosteric Inhibitor Scaffold Targeting the PIF-Pocket of Atypical Protein Kinase C Isoforms.
Resolution1.41 Å
Binding residue
(original residue number in PDB)		K115 N119 Q128 K131 L155 F157
Binding residue
(residue number reindexed from 1)		K40 N44 Q53 K56 L80 F82
Annotation score1
Binding affinityMOAD: ic50=36.4uM
PDBbind-CN: -logKd/Ki=4.44,IC50=36.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) D205 K207 E209 N210 D223 T245
Catalytic site (residue number reindexed from 1) D130 K132 E134 N135 D148 T170
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:5mrd, PDBe:5mrd, PDBj:5mrd
PDBsum5mrd
PubMed28045490
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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