Structure of PDB 1zrz Chain A Binding Site BS01

Receptor Information
>1zrz Chain A (length=312) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGLQDFDLLRVIGRGSYAKVLLVRLKKTDRIYAMKVVKKELVNDDEDIDW
VQTEKHVFEQASNHPFLVGLHSCFQTESRLFFVIEYVNGGDLMFHMQRQR
KLPEEHARFYSAEISLALNYLHERGIIYRDLKLDNVLLDSEGHIKLTDYG
MCKEGLRPGDTTSTFCGTPNYIAPEILRGEDYGFSVDWWALGVLMFEMMA
GRSPFDQNTEDYLFQVILEKQIRIPRSMSVKAASVLKSFLNKDPKERLGC
LPQTGFADIQGHPFFRNVDWDMMEQKQVVPPFKPVQLTPDDDDIVRKIDQ
SEFEGFEYINPL
Ligand information
Ligand IDBI1
InChIInChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)
InChIKeyQMGUOJYZJKLOLH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CCCn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4c[nH]c5c4cccc5
CACTVS 3.341CN(C)CCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45
ACDLabs 10.04O=C5C(c2c1ccccc1nc2)=C(c4c3ccccc3n(c4)CCCN(C)C)C(=O)N5
FormulaC25 H24 N4 O2
Name3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE;
RBT205 INHIBITOR
ChEMBLCHEMBL7463
DrugBankDB03777
ZINCZINC000000585151
PDB chain1zrz Chain A Residue 1000 [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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PDB1zrz Crystal Structure of the Catalytic Domain of Human Atypical Protein Kinase C-iota Reveals Interaction Mode of Phosphorylation Site in Turn Motif
Resolution3.0 Å
Binding residue
(original residue number in PDB)		I251 G252 V259 A272 K274 E324 Y325 V326 D373 L376 T386 D387
Binding residue
(residue number reindexed from 1)		I12 G13 V20 A33 K35 E85 Y86 V87 D134 L137 T147 D148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.24,IC50=5.8uM
BindingDB: IC50=3463nM
Enzymatic activity
Catalytic site (original residue number in PDB) D369 K371 N374 D387 T407
Catalytic site (residue number reindexed from 1) D130 K132 N135 D148 T168
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1zrz, PDBe:1zrz, PDBj:1zrz
PDBsum1zrz
PubMed16125198
UniProtP41743|KPCI_HUMAN Protein kinase C iota type (Gene Name=PRKCI)

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