Structure of PDB 6p3p Chain A Binding Site BS01

Receptor Information
>6p3p Chain A (length=150) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGV
QRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISF
GAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH
Ligand information
Ligand IDNQJ
InChIInChI=1S/C23H20ClF3N2O5S2/c1-13-10-19(20(30)28-18(21(31)34-2)11-14-6-4-3-5-7-14)35-22(13)36(32,33)29-17-12-15(23(25,26)27)8-9-16(17)24/h3-10,12,18,29H,11H2,1-2H3,(H,28,30)/t18-/m1/s1
InChIKeyYYXGZAWTALWJLJ-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(sc1S(=O)(=O)Nc2cc(ccc2Cl)C(F)(F)F)C(=O)N[C@H](Cc3ccccc3)C(=O)OC
CACTVS 3.385COC(=O)[CH](Cc1ccccc1)NC(=O)c2sc(c(C)c2)[S](=O)(=O)Nc3cc(ccc3Cl)C(F)(F)F
ACDLabs 12.01COC(C(Cc1ccccc1)NC(c3cc(C)c(S(Nc2c(ccc(c2)C(F)(F)F)Cl)(=O)=O)s3)=O)=O
OpenEye OEToolkits 2.0.7Cc1cc(sc1S(=O)(=O)Nc2cc(ccc2Cl)C(F)(F)F)C(=O)NC(Cc3ccccc3)C(=O)OC
CACTVS 3.385COC(=O)[C@@H](Cc1ccccc1)NC(=O)c2sc(c(C)c2)[S](=O)(=O)Nc3cc(ccc3Cl)C(F)(F)F
FormulaC23 H20 Cl F3 N2 O5 S2
Namemethyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-D-phenylalaninate
ChEMBLCHEMBL4560286
DrugBank
ZINC
PDB chain6p3p Chain A Residue 501 [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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PDB6p3p Discovery of novel biaryl sulfonamide based Mcl-1 inhibitors.
Resolution1.61 Å
Binding residue
(original residue number in PDB)		H224 A227 F228 M231 M250 V253 N260 G262 R263 T266 L267
Binding residue
(residue number reindexed from 1)		H54 A57 F58 M61 M80 V83 N90 G92 R93 T96 L97
Annotation score1
Binding affinityMOAD: ic50=0.145uM
PDBbind-CN: -logKd/Ki=6.84,IC50=0.145uM
BindingDB: IC50=145nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:6p3p, PDBe:6p3p, PDBj:6p3p
PDBsum6p3p
PubMed31235261
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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