Structure of PDB 3p86 Chain A Binding Site BS01

Receptor Information
>3p86 Chain A (length=250) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDIPWCDLNIKEKIGAGSFGTVHRAEWHGSDVAVKILMEQDFHAERVNEF
LREVAIMKRLRHPNIVLFMGAVTQPPNLSIVTEYLSRGSLYRLLHKSGAR
EQLDERRRLSMAYDVAKGMNYLHNRNPPIVHRNLKSPNLLVDKKYTVKVC
DFGTPEWMAPEVLRDEPSNEKSDVYSFGVILWELATLQQPWGNLNPAQVV
AAVGFKCKRLEIPRNLNPQVAAIIEGCWTNEPWKRPSFATIMDLLRPLIK
Ligand information
Ligand IDSTU
InChIInChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
InChIKeyHKSZLNNOFSGOKW-FYTWVXJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
CACTVS 3.341CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
CACTVS 3.341CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
ACDLabs 10.04O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C
OpenEye OEToolkits 1.5.0C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
FormulaC28 H26 N4 O3
NameSTAUROSPORINE
ChEMBLCHEMBL388978
DrugBankDB02010
ZINCZINC000003814434
PDB chain3p86 Chain A Residue 0 [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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PDB3p86 Protein kinase domain of CTR1 from Arabidopsis thaliana promotes ethylene receptor cross talk.
Resolution2.496 Å
Binding residue
(original residue number in PDB)		I557 G558 A559 F562 V565 A576 T625 Y627 L628 G631 P680 L683 C693
Binding residue
(residue number reindexed from 1)		I14 G15 A16 F19 V22 A33 T82 Y84 L85 G88 P137 L140 C150
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N676 K678 P680 N681 D694 T714
Catalytic site (residue number reindexed from 1) N133 K135 P137 N138 D151 T154
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3p86, PDBe:3p86, PDBj:3p86
PDBsum3p86
PubMed22155294
UniProtQ05609|CTR1_ARATH Serine/threonine-protein kinase CTR1 (Gene Name=CTR1)

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