Structure of PDB 4aq3 Chain C Binding Site BS01

Receptor Information
>4aq3 Chain C (length=135) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDNREIVMKYIHYKLSQRGYEWDVVHLALRQAGDDFSRRYRGDFAEMSSQ
LHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREMSP
LVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYG
Ligand information
Ligand ID398
InChIInChI=1S/C40H41ClIN5O5S/c1-4-6-19-45(20-7-5-2)40(50)37-36(41)26(3)47(43-37)35-17-14-29(24-34(35)39(49)46-21-18-27-10-8-9-11-30(27)25-46)38(48)44-53(51,52)33-16-13-28-12-15-32(42)22-31(28)23-33/h8-17,22-24H,4-7,18-21,25H2,1-3H3,(H,44,48)
InChIKeyDKJBPPVETUSFTM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCN(CCCC)C(=O)c1c(c(n(n1)c2ccc(cc2C(=O)N3CCc4ccccc4C3)C(=O)NS(=O)(=O)c5ccc6ccc(cc6c5)I)C)Cl
CACTVS 3.385CCCCN(CCCC)C(=O)c1nn(c(C)c1Cl)c2ccc(cc2C(=O)N3CCc4ccccc4C3)C(=O)N[S](=O)(=O)c5ccc6ccc(I)cc6c5
ACDLabs 12.01Ic2cc1cc(ccc1cc2)S(=O)(=O)NC(=O)c3cc(c(cc3)n4nc(c(Cl)c4C)C(=O)N(CCCC)CCCC)C(=O)N6Cc5ccccc5CC6
FormulaC40 H41 Cl I N5 O5 S
NameN,N-dibutyl-4-chloranyl-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-4-[(7-iodanylnaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methyl-pyrazole-3-carboxamide
ChEMBLCHEMBL2031018
DrugBank
ZINCZINC000150340709
PDB chain4aq3 Chain C Residue 1163 [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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PDB4aq3 Identification of a Phenylacylsulfonamide Series of Dual Bcl-2/Bcl-Xl Antagonists.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F63 Y67 D70 F71 M74 E95 L96 Y161
Binding residue
(residue number reindexed from 1)		F36 Y40 D43 F44 M47 E68 L69 Y134
Annotation score1
Binding affinityMOAD: ic50=37nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:4aq3, PDBe:4aq3, PDBj:4aq3
PDBsum4aq3
PubMed22608961
UniProtP10415|BCL2_HUMAN Apoptosis regulator Bcl-2 (Gene Name=BCL2);
Q07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

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