Structure of PDB 3wiy Chain D Binding Site BS01

Receptor Information
>3wiy Chain D (length=150) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQ
RNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFG
AFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
Ligand information
Ligand IDLC6
InChIInChI=1S/C47H46N6O8S2/c1-31-28-33(46(54)50-63(59,60)36-22-24-40(43(29-36)53(57)58)48-34(25-26-51(2)3)30-62-35-14-5-4-6-15-35)21-23-37(31)41-18-10-19-42-39(45(47(55)56)49-52(41)42)17-11-27-61-44-20-9-13-32-12-7-8-16-38(32)44/h4-10,12-16,18-24,28-29,34,48H,11,17,25-27,30H2,1-3H3,(H,50,54)(H,55,56)/t34-/m1/s1
InChIKeyBNBDPYUSBJEPGX-UUWRZZSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(ccc1c2cccc3n2nc(c3CCCOc4cccc5c4cccc5)C(=O)O)C(=O)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])N[C@H](CCN(C)C)CSc7ccccc7
ACDLabs 12.01[O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)NC(=O)c7ccc(c3cccc4c(c(nn34)C(=O)O)CCCOc6c5ccccc5ccc6)c(c7)C
OpenEye OEToolkits 1.7.6Cc1cc(ccc1c2cccc3n2nc(c3CCCOc4cccc5c4cccc5)C(=O)O)C(=O)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])NC(CCN(C)C)CSc7ccccc7
CACTVS 3.385CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(c(C)c3)c4cccc5n4nc(C(O)=O)c5CCCOc6cccc7ccccc67
CACTVS 3.385CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(c(C)c3)c4cccc5n4nc(C(O)=O)c5CCCOc6cccc7ccccc67
FormulaC47 H46 N6 O8 S2
Name7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid
ChEMBLCHEMBL3126119
DrugBank
ZINCZINC000150344387
PDB chain3wiy Chain D 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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PDB3wiy Discovery of potent Mcl-1/Bcl-xL dual inhibitors by using a hybridization strategy based on structural analysis of target proteins.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		H224 A227 F228 M250 V253 F254 R263 T266 L267 F270 G271 I294
Binding residue
(residue number reindexed from 1)		H53 A56 F57 M79 V82 F83 R92 T95 L96 F99 G100 I123
Annotation score1
Binding affinityMOAD: ic50=0.61uM
BindingDB: IC50=610nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:3wiy, PDBe:3wiy, PDBj:3wiy
PDBsum3wiy
PubMed24215352
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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