Structure of PDB 3qkd Chain A Binding Site BS01

Receptor Information
>3qkd Chain A (length=140) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNRELVVDFLSYKLSQKGYSWSQFSSEAVKQALREAGDEFELRYRRAFSD
LTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDK
EMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGN
Ligand information
Ligand IDHI0
InChIInChI=1S/C43H45ClN8O4S2/c1-49(2)21-20-34(29-57-36-9-4-3-5-10-36)47-40-19-17-37(27-42(40)52(53)54)58(55,56)48-43-39-18-16-35(26-41(39)45-30-46-43)51-24-22-50(23-25-51)28-32-8-6-7-11-38(32)31-12-14-33(44)15-13-31/h3-19,26-27,30,34,47H,20-25,28-29H2,1-2H3,(H,45,46,48)/t34-/m1/s1
InChIKeyLLJSSTLCMHGPSB-UUWRZZSWSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01[O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)Nc7ncnc6cc(N5CCN(Cc4c(c3ccc(Cl)cc3)cccc4)CC5)ccc67
OpenEye OEToolkits 1.7.0CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)Nc3c4ccc(cc4ncn3)N5CCN(CC5)Cc6ccccc6c7ccc(cc7)Cl
OpenEye OEToolkits 1.7.0CN(C)CCC(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)Nc3c4ccc(cc4ncn3)N5CCN(CC5)Cc6ccccc6c7ccc(cc7)Cl
CACTVS 3.370CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3ncnc4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7
CACTVS 3.370CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3ncnc4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7
FormulaC43 H45 Cl N8 O4 S2
Name(R)-N-(7-(4-((4'-chlorobiphenyl-2-yl)methyl)piperazin-1-yl)quinazolin-4-yl)-4-(4-(dimethylamino)-1-(phenylthio)butan-2-ylamino)-3-nitrobenzenesulfonamide
ChEMBLCHEMBL1689139
DrugBank
ZINCZINC000095547354
PDB chain3qkd Chain A Residue 218 [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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PDB3qkd Quinazoline sulfonamides as dual binders of the proteins B-cell lymphoma 2 and B-cell lymphoma extra long with potent proapoptotic cell-based activity.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		A93 E96 F97 R100 Y101 F105 V126 E129 L130 G138 R139 V141 Y195
Binding residue
(residue number reindexed from 1)		A36 E39 F40 R43 Y44 F48 V69 E72 L73 G81 R82 V84 Y138
Annotation score1
Binding affinityMOAD: ic50=3nM
PDBbind-CN: -logKd/Ki=8.38,Kd=4.2nM
BindingDB: IC50=7nM,Kd=4.2nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:3qkd, PDBe:3qkd, PDBj:3qkd
PDBsum3qkd
PubMed21366295
UniProtQ07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

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