Structure of PDB 4lxd Chain A Binding Site BS01

Receptor Information
>4lxd Chain A (length=143) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTGYDNREIVMKYIHYKLSQRGYEWDAGSEVVHLTLRQAGDDFSRRYRRD
FAEMSSQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVES
VNREMSPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYGP
Ligand information
Ligand ID1XV
InChIInChI=1S/C34H38ClN5O7S/c35-27-5-1-24(2-6-27)31-13-20-47-23-26(31)22-38-14-16-39(17-15-38)29-7-3-25(4-8-29)34(41)37-48(44,45)30-9-10-32(33(21-30)40(42)43)36-28-11-18-46-19-12-28/h1-10,21,28,36H,11-20,22-23H2,(H,37,41)
InChIKeyAJWKZOOIFOHKSK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385[O-][N+](=O)c1cc(ccc1NC2CCOCC2)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)CC5=C(CCOC5)c6ccc(Cl)cc6
ACDLabs 12.01Clc1ccc(cc1)C2=C(COCC2)CN6CCN(c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c([N+]([O-])=O)c4)NC5CCOCC5)CC6
OpenEye OEToolkits 1.7.6c1cc(ccc1C2=C(COCC2)CN3CCN(CC3)c4ccc(cc4)C(=O)NS(=O)(=O)c5ccc(c(c5)[N+](=O)[O-])NC6CCOCC6)Cl
FormulaC34 H38 Cl N5 O7 S
Name4-(4-{[4-(4-chlorophenyl)-5,6-dihydro-2H-pyran-3-yl]methyl}piperazin-1-yl)-N-{[3-nitro-4-(tetrahydro-2H-pyran-4-ylamino)phenyl]sulfonyl}benzamide
ChEMBLCHEMBL3794524
DrugBank
ZINCZINC000098208053
PDB chain4lxd Chain A Residue 301 [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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PDB4lxd ABT-199, a potent and selective BCL-2 inhibitor, achieves antitumor activity while sparing platelets.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D100 Y105 M112 E133 N140 W141 G142 R143 Y199
Binding residue
(residue number reindexed from 1)		D42 Y47 M54 E75 N82 W83 G84 R85 Y141
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.23,Ki=59nM
BindingDB: Ki=59nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:4lxd, PDBe:4lxd, PDBj:4lxd
PDBsum4lxd
PubMed23291630
UniProtP10415|BCL2_HUMAN Apoptosis regulator Bcl-2 (Gene Name=BCL2)

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