Structure of PDB 2i0e Chain A Binding Site BS01

Receptor Information
>2i0e Chain A (length=329) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTDFNFLMVLGKGSFGKVMLSERKGTDELYAVKILKKDVVIQDDDVECTM
VEKRVLALPGKPPFLTQLHSCFQTMDRLYFVMEYVNGGDLMYHIQQVGRF
KEPHAVFYAAEIAIGLFFLQSKGIIYRDLKLDNVMLDSEGHIKIADFGMC
KENIWDGVTTKTFCGTPDYIAPEIIAYQPYGKSVDWWAFGVLLYEMLAGQ
APFEGEDEDELFQSIMEHNVAYPKSMSKEAVAICKGLMTKHPGKRLGCGP
EGERDIKEHAFFRYIDWEKLERKEIQPPYKPKACGRENFDRFFTRHPPVL
TPPDQEVIRNIDQSEFEGFSFVNSEFLKP
Ligand information
Ligand IDPDS
InChIInChI=1S/C27H28N4O2/c1-16-22(18-10-5-7-12-20(18)28-16)24-25(27(33)29-26(24)32)23-17(2)31(15-9-14-30(3)4)21-13-8-6-11-19(21)23/h5-8,10-13,28H,9,14-15H2,1-4H3,(H,29,32,33)
InChIKeyOHIVGFJSFMOMNC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c2ccccc2[nH]1)C3=C(C(=O)NC3=O)c4c(n(c5c4cccc5)CCCN(C)C)C
ACDLabs 10.04O=C5C(c2c1ccccc1nc2C)=C(c4c3ccccc3n(c4C)CCCN(C)C)C(=O)N5
CACTVS 3.341CN(C)CCCn1c(C)c(c2ccccc12)C3=C(C(=O)NC3=O)c4c(C)[nH]c5ccccc45
FormulaC27 H28 N4 O2
Name3-{1-[3-(DIMETHYLAMINO)PROPYL]-2-METHYL-1H-INDOL-3-YL}-4-(2-METHYL-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
ChEMBL
DrugBank
ZINCZINC000016052741
PDB chain2i0e Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2i0e Structure of the Catalytic Domain of Human Protein Kinase C beta II Complexed with a Bisindolylmaleimide Inhibitor
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L348 F353 V356 A369 T404 Y422 V423 D470 M473 A483 D484
Binding residue
(residue number reindexed from 1)		L10 F15 V18 A31 T66 Y84 V85 D132 M135 A145 D146
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.70,Ki=2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D466 K468 D470 N471 D484 T504
Catalytic site (residue number reindexed from 1) D128 K130 D132 N133 D146 T166
Enzyme Commision number 2.7.11.13: protein kinase C.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004697 diacylglycerol-dependent serine/threonine 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:2i0e, PDBe:2i0e, PDBj:2i0e
PDBsum2i0e
PubMed17115692
UniProtP05771|KPCB_HUMAN Protein kinase C beta type (Gene Name=PRKCB)

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