Structure of PDB 6ybg Chain A Binding Site BS01

Receptor Information
>6ybg Chain A (length=143) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DELYRQSLEIISRYLREQATGAKDSGATSRKALETLRRVGDGVQRNHETA
FQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKH
LKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH
Ligand information
Ligand IDOJT
InChIInChI=1S/C36H36Cl2N4O5S/c1-22-26(11-12-28(32(22)38)46-18-17-42-15-13-41(2)14-16-42)30-31-34(47-29(36(43)44)20-23-7-4-5-10-27(23)45-3)39-21-40-35(31)48-33(30)24-8-6-9-25(37)19-24/h4-12,19,21,29H,13-18,20H2,1-3H3,(H,43,44)/t29-/m1/s1
InChIKeyZDIFLDSDDULOSG-GDLZYMKVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4sc3c5cccc(c5)Cl)OC(Cc6ccccc6OC)C(=O)O
CACTVS 3.385COc1ccccc1C[C@@H](Oc2ncnc3sc(c4cccc(Cl)c4)c(c5ccc(OCCN6CCN(C)CC6)c(Cl)c5C)c23)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4sc3c5cccc(c5)Cl)O[C@H](Cc6ccccc6OC)C(=O)O
CACTVS 3.385COc1ccccc1C[CH](Oc2ncnc3sc(c4cccc(Cl)c4)c(c5ccc(OCCN6CCN(C)CC6)c(Cl)c5C)c23)C(O)=O
FormulaC36 H36 Cl2 N4 O5 S
Name(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid
ChEMBLCHEMBL4755111
DrugBank
ZINC
PDB chain6ybg 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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PDB6ybg Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H224 A227 F228 M231 V253 R263 T266 L267 F270
Binding residue
(residue number reindexed from 1)		H47 A50 F51 M54 V76 R86 T89 L90 F93
Annotation score1
Binding affinityMOAD: Ki=13nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
Biological Process
GO:0042981 regulation of apoptotic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6ybg, PDBe:6ybg, PDBj:6ybg
PDBsum6ybg
PubMed33146521
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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