Structure of PDB 3l8p Chain A Binding Site BS01

Receptor Information
>3l8p Chain A (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIYPVLDWNDIKFQDVIGEGNFGQVLKARIKKDGLRMDAAIKRMFAGELE
VLCKLGHHPNIINLLGACEHRGYLYLAIEYAPHGNLLDFLRKSRVLETDP
AFAIANSTASTLSSQQLLHFAADVARGMDYLSQKQFIHRDLAARNILVGE
NYVAKIADFGLSRGQEVYVKKPVRWMAIESLNYSVYTTNSDVWSYGVLLW
EIVSLGGTPYCGMTCAELYEKLPQGYRLEKPLNCDDEVYDLMRQCWREKP
YERPSFAQILVSLNRMLEERKTYVNTTLYEKFTYAGIDCSAE
Ligand information
Ligand ID0CE
InChIInChI=1S/C28H28N4O2/c1-15(2)32-22-10-7-16(23-6-4-5-11-34-23)12-18(22)25-19-13-29-28(33)26(19)24-17(27(25)32)8-9-21-20(24)14-31(3)30-21/h7,10,12-15,23H,4-6,8-9,11H2,1-3H3/t23-/m0/s1
InChIKeyJPKZOLAMWIKKME-QHCPKHFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)n1c2ccc(cc2c3c1c4c(c5c3C=NC5=O)-c6cn(nc6CC4)C)C7CCCCO7
OpenEye OEToolkits 1.7.0CC(C)n1c2ccc(cc2c3c1c4c(c5c3C=NC5=O)-c6cn(nc6CC4)C)[C@@H]7CCCCO7
CACTVS 3.352CC(C)n1c2ccc(cc2c3c4C=NC(=O)c4c5c(CCc6nn(C)cc56)c13)[CH]7CCCCO7
CACTVS 3.352CC(C)n1c2ccc(cc2c3c4C=NC(=O)c4c5c(CCc6nn(C)cc56)c13)[C@@H]7CCCCO7
FormulaC28 H28 N4 O2
Name2-methyl-11-(1-methylethyl)-8-[(2S)-tetrahydro-2H-pyran-2-yl]-2,11,12,13-tetrahydro-4H-indazolo[5,4-a]pyrrolo[3,4-c]carbazol-4-one
ChEMBL
DrugBank
ZINCZINC000058632491
PDB chain3l8p Chain A Residue 2207 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3l8p Crystal structure of cytoplasmic kinase domain of Tie2 complexed with inhibitor CEP11207
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I830 E832 V838 A853 I902 E903 Y904 A905 G908 L971 D982 F983
Binding residue
(residue number reindexed from 1)		I17 E19 V25 A40 I78 E79 Y80 A81 G84 L147 D158 F159
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D964 A966 R968 N969 D982
Catalytic site (residue number reindexed from 1) D140 A142 R144 N145 D158
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine 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:3l8p, PDBe:3l8p, PDBj:3l8p
PDBsum3l8p
PubMed
UniProtQ02763|TIE2_HUMAN Angiopoietin-1 receptor (Gene Name=TEK)

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