Structure of PDB 6zu8 Chain A Binding Site BS02

Receptor Information
>6zu8 Chain A (length=179) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELRVGLEESELWLRFKELTNEMIVTKNGRRMFPVLKVNVSGLDPNAMYSF
LLDFVAADNHRWKYVNGEWVPGGKPEPQAPSCVYIHPDSPNFGAHWMKAP
VSFSKVKLTNKLNGGGQIMLNSLHKYEPRIHIVRVRMITSHCFPETQFIA
VTAYQNEEITALKIKYNPFAKAFLHHHHH
Ligand information
Ligand ID0WN
InChIInChI=1S/C24H27ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h5-6,10-12,14,16H,3-4,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/t16-/m0/s1
InChIKeyJSENTLOBWVHLNR-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN(C)CCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[CH]4CCOC4
OpenEye OEToolkits 1.7.6CN(C)CCCC(=O)Nc1cc2c(cc1OC3CCOC3)ncnc2Nc4ccc(c(c4)Cl)F
ACDLabs 12.01Fc1ccc(cc1Cl)Nc4ncnc3cc(OC2CCOC2)c(cc34)NC(=O)CCCN(C)C
CACTVS 3.370CN(C)CCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]4CCOC4
OpenEye OEToolkits 1.7.6CN(C)CCCC(=O)Nc1cc2c(cc1O[C@H]3CCOC3)ncnc2Nc4ccc(c(c4)Cl)F
FormulaC24 H27 Cl F N5 O3
NameN-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide;
Afatinib, bound form
ChEMBL
DrugBank
ZINCZINC000098207882
PDB chain6zu8 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6zu8 Crystal structure of human Brachyury G177D variant in complex with Afatinib
Resolution1.95 Å
Binding residue
(original residue number in PDB)		C122 V123 H171 I182
Binding residue
(residue number reindexed from 1)		C82 V83 H131 I138
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000978 RNA polymerase II cis-regulatory region sequence-specific DNA binding
GO:0003700 DNA-binding transcription factor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0045893 positive regulation of DNA-templated transcription
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6zu8, PDBe:6zu8, PDBj:6zu8
PDBsum6zu8
PubMed
UniProtO15178|TBXT_HUMAN T-box transcription factor T (Gene Name=TBXT)

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