Structure of PDB 4aq3 Chain A Binding Site BS02

Receptor Information
>4aq3 Chain A (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 E 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)		Q58 L160 Y161 G162
Binding residue
(residue number reindexed from 1)		Q31 L133 Y134 G135
Annotation score1
Binding affinityMOAD: ic50=37nM
PDBbind-CN: -logKd/Ki=7.43,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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