Structure of PDB 6qxj Chain A Binding Site BS03

Receptor Information
>6qxj Chain A (length=513) Species: 9606,83333 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQ
VAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRY
NGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMF
NLQEPYFTWPLIAADGGYAFKYYDIKDVGVDNAGAKAGLTFLVDLIKNKH
MNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSAVNYGVTVLPTFKGQ
PSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVA
LKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASG
RQTVDEALKDAQTGSELYRQSLEIISRYLREQATGAADTAPMGASGATSR
KALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDG
VTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLV
KQRGWDGFVEFFH
Ligand information
Ligand IDJKQ
InChIInChI=1S/C19H18N4O2S/c1-3-14-15(12-4-5-13-11(8-12)6-7-20-13)16-17(23-10(2)19(24)25)21-9-22-18(16)26-14/h4-10,20H,3H2,1-2H3,(H,24,25)(H,21,22,23)/t10-/m1/s1
InChIKeyQOISOOHIVJLDFS-SNVBAGLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(c2c(ncnc2s1)NC(C)C(=O)O)c3ccc4c(c3)cc[nH]4
CACTVS 3.385CCc1sc2ncnc(N[CH](C)C(O)=O)c2c1c3ccc4[nH]ccc4c3
CACTVS 3.385CCc1sc2ncnc(N[C@H](C)C(O)=O)c2c1c3ccc4[nH]ccc4c3
OpenEye OEToolkits 2.0.7CCc1c(c2c(ncnc2s1)N[C@H](C)C(=O)O)c3ccc4c(c3)cc[nH]4
FormulaC19 H18 N4 O2 S
Name(2~{R})-2-[[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
ChEMBLCHEMBL4450405
DrugBank
ZINC
PDB chain6qxj Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qxj Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F228 V253 R263 T266 F270
Binding residue
(residue number reindexed from 1)		F421 V446 R456 T459 F463
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.79,Kd=16.4uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0015144 carbohydrate transmembrane transporter activity
GO:1901982 maltose binding
Biological Process
GO:0006974 DNA damage response
GO:0008643 carbohydrate transport
GO:0015768 maltose transport
GO:0034219 carbohydrate transmembrane transport
GO:0034289 detection of maltose stimulus
GO:0042956 maltodextrin transmembrane transport
GO:0042981 regulation of apoptotic process
GO:0055085 transmembrane transport
GO:0060326 cell chemotaxis
Cellular Component
GO:0016020 membrane
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space
GO:0043190 ATP-binding cassette (ABC) transporter complex
GO:0055052 ATP-binding cassette (ABC) transporter complex, substrate-binding subunit-containing
GO:1990060 maltose transport complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6qxj, PDBe:6qxj, PDBj:6qxj
PDBsum6qxj
PubMed31339316
UniProtP0AEX9|MALE_ECOLI Maltose/maltodextrin-binding periplasmic protein (Gene Name=malE);
Q07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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