Structure of PDB 7nb4 Chain A Binding Site BS01

Receptor Information
>7nb4 Chain A (length=151) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDG
VQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLIS
FGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFF
H
Ligand information
Ligand IDU6Q
InChIInChI=1S/C24H22ClN3O2S/c1-3-19-20(16-10-7-11-17(25)14(16)2)21-22(26-13-27-23(21)31-19)28-18(24(29)30)12-15-8-5-4-6-9-15/h4-11,13,18H,3,12H2,1-2H3,(H,29,30)(H,26,27,28)/t18-/m1/s1
InChIKeyMLKUMODNHNMDBV-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(c2c(ncnc2s1)NC(Cc3ccccc3)C(=O)O)c4cccc(c4C)Cl
OpenEye OEToolkits 2.0.7CCc1c(c2c(ncnc2s1)N[C@H](Cc3ccccc3)C(=O)O)c4cccc(c4C)Cl
CACTVS 3.385CCc1sc2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4C
CACTVS 3.385CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4C
FormulaC24 H22 Cl N3 O2 S
Name(2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
ChEMBLCHEMBL4515659
DrugBank
ZINC
PDB chain7nb4 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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PDB7nb4 The Effect of Core Replacement on S64315, a Selective MCL-1 Inhibitor, and Its Analogues.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H224 A227 F228 M231 V253 R263 T266 L267 F270
Binding residue
(residue number reindexed from 1)		H55 A58 F59 M62 V84 R94 T97 L98 F101
Annotation score1
Binding affinityBindingDB: Ki=510nM
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:7nb4, PDBe:7nb4, PDBj:7nb4
PDBsum7nb4
PubMed34497901
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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