Structure of PDB 4jxf Chain A Binding Site BS01

Receptor Information
>4jxf Chain A (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CIGEKIEDFKVGNLLGKGSFAGVYRAESIHTGLEVAIKMIDKKAMYKAGM
VQRVQNEVKIHCQLKHPSILELYNYFEDSNYVYLVLEMCHNGEMNRYLKN
RVKPFSENEARHFMHQIITGMLYLHSHGILHRDLTLSNLLLTRNMNIKIA
DFGLATQLKMPHESDVWSLGCMFYTLLIGRPPFVKNTLNKVVLADYEMPS
FLSIEAKDLIHQLLRRNPADRLSLSSVLDHPFMSR
Ligand information
Ligand ID631
InChIInChI=1S/C29H28N4O2/c1-33(2)17-19-6-4-18(5-7-19)8-12-25-22-11-9-20(14-27(22)32-31-25)24-16-29(24)23-15-21(35-3)10-13-26(23)30-28(29)34/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/b12-8+/t24-,29-/m0/s1
InChIKeyDKVKUPRCFKTRIY-IRIFPNPLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)Cc1ccc(cc1)/C=C/c2c3ccc(cc3n[nH]2)[C@@H]4C[C@]45c6cc(ccc6NC5=O)OC
ACDLabs 12.01O=C2Nc1ccc(OC)cc1C26CC6c4ccc5c(\C=C\c3ccc(cc3)CN(C)C)nnc5c4
CACTVS 3.370COc1ccc2NC(=O)[C@@]3(C[C@H]3c4ccc5c([nH]nc5c4)/C=C/c6ccc(CN(C)C)cc6)c2c1
CACTVS 3.370COc1ccc2NC(=O)[C]3(C[CH]3c4ccc5c([nH]nc5c4)C=Cc6ccc(CN(C)C)cc6)c2c1
OpenEye OEToolkits 1.7.6CN(C)Cc1ccc(cc1)C=Cc2c3ccc(cc3n[nH]2)C4CC45c6cc(ccc6NC5=O)OC
FormulaC29 H28 N4 O2
Name(1R,2S)-2-{3-[(E)-2-{4-[(dimethylamino)methyl]phenyl}ethenyl]-2H-indazol-6-yl}-5'-methoxyspiro[cyclopropane-1,3'-indol]-2'(1'H)-one
ChEMBLCHEMBL3353348
DrugBank
ZINCZINC000098208532
PDB chain4jxf Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4jxf Crystal Structure of PLK4 Kinase with an inhibitor: 400631
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L18 G19 F23 V26 A39 K41 E90 M91 C92 G95 L143 A153 Q160
Binding residue
(residue number reindexed from 1)		L15 G16 F20 V23 A36 K38 E87 M88 C89 G92 L140 A150 Q157
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D136 T138 S140 N141 D154
Catalytic site (residue number reindexed from 1) D133 T135 S137 N138 D151
Enzyme Commision number 2.7.11.21: polo 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
View graph for
Biological Process
External links
PDB RCSB:4jxf, PDBe:4jxf, PDBj:4jxf
PDBsum4jxf
PubMed
UniProtO00444|PLK4_HUMAN Serine/threonine-protein kinase PLK4 (Gene Name=PLK4)

[Back to BioLiP]