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Structure of PDB 6ybg Chain B Binding Site BS01

Receptor Information
>6ybg Chain B (length=144) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DELYRQSLEIISRYLREQATGAKDGATSRKALETLRRVGDGVQRNHETAF
QGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHL
KTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVE
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 B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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 G230 M231 L246 V249 V253 R263 T266 F270
Binding residue
(residue number reindexed from 1)		H46 A49 G52 M53 L68 V71 V75 R85 T88 F92
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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