Structure of PDB 4qnq Chain B Binding Site BS02

Receptor Information
>4qnq Chain B (length=144) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQSNRELVVDFLSYKLSQKGYSWSQFSDPMAAVKQALREAGDEFELRYRR
AFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVE
SVDKEMQVLVSRIASWMATYLNDHLEPWIQENGGWDTFVDLYGN
Ligand information
Ligand ID1XJ
InChIInChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
InChIKeyJLYAXFNOILIKPP-KXQOOQHDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)N[S](=O)(=O)c4ccc(N[CH](CCN5CCOCC5)CSc6ccccc6)c(c4)[S](=O)(=O)C(F)(F)F)C1)c7ccc(Cl)cc7
OpenEye OEToolkits 1.7.6CC1(CCC(=C(C1)CN2CCN(CC2)c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)N[C@H](CCN5CCOCC5)CSc6ccccc6)c7ccc(cc7)Cl)C
OpenEye OEToolkits 1.7.6CC1(CCC(=C(C1)CN2CCN(CC2)c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)NC(CCN5CCOCC5)CSc6ccccc6)c7ccc(cc7)Cl)C
CACTVS 3.385CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)N[S](=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc6ccccc6)c(c4)[S](=O)(=O)C(F)(F)F)C1)c7ccc(Cl)cc7
ACDLabs 12.01Clc1ccc(cc1)C2=C(CC(C)(C)CC2)CN7CCN(c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)NC(CCN5CCOCC5)CSc6ccccc6)CC7
FormulaC47 H55 Cl F3 N5 O6 S3
Name4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide
ChEMBLCHEMBL443684
DrugBankDB12340
ZINCZINC000150338726
PDB chain4qnq Chain L 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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PDB4qnq Crystal Structure Analysis of full-length Bcl-XL in complex with the inhibitor ABT-263
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y120 R165
Binding residue
(residue number reindexed from 1)		Y67 R112
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0019901 protein kinase binding
GO:0030276 clathrin binding
GO:0042802 identical protein binding
GO:0043027 cysteine-type endopeptidase inhibitor activity involved in apoptotic process
GO:0044877 protein-containing complex binding
GO:0051020 GTPase binding
GO:0051400 BH domain binding
GO:0051434 BH3 domain binding
GO:0097371 MDM2/MDM4 family protein binding
Biological Process
GO:0001541 ovarian follicle development
GO:0001666 response to hypoxia
GO:0001701 in utero embryonic development
GO:0001836 release of cytochrome c from mitochondria
GO:0002931 response to ischemia
GO:0006897 endocytosis
GO:0006915 apoptotic process
GO:0006979 response to oxidative stress
GO:0007005 mitochondrion organization
GO:0007281 germ cell development
GO:0007283 spermatogenesis
GO:0008406 gonad development
GO:0008584 male gonad development
GO:0008630 intrinsic apoptotic signaling pathway in response to DNA damage
GO:0009314 response to radiation
GO:0009410 response to xenobiotic stimulus
GO:0009566 fertilization
GO:0009615 response to virus
GO:0010288 response to lead ion
GO:0014070 response to organic cyclic compound
GO:0021987 cerebral cortex development
GO:0032465 regulation of cytokinesis
GO:0032496 response to lipopolysaccharide
GO:0032946 positive regulation of mononuclear cell proliferation
GO:0034097 response to cytokine
GO:0034976 response to endoplasmic reticulum stress
GO:0035234 ectopic germ cell programmed cell death
GO:0036017 response to erythropoietin
GO:0036018 cellular response to erythropoietin
GO:0036466 synaptic vesicle recycling via endosome
GO:0040008 regulation of growth
GO:0042542 response to hydrogen peroxide
GO:0042981 regulation of apoptotic process
GO:0043065 positive regulation of apoptotic process
GO:0043066 negative regulation of apoptotic process
GO:0043434 response to peptide hormone
GO:0043524 negative regulation of neuron apoptotic process
GO:0044565 dendritic cell proliferation
GO:0046898 response to cycloheximide
GO:0046902 regulation of mitochondrial membrane permeability
GO:0050673 epithelial cell proliferation
GO:0051093 negative regulation of developmental process
GO:0051402 neuron apoptotic process
GO:0051602 response to electrical stimulus
GO:0051881 regulation of mitochondrial membrane potential
GO:0071230 cellular response to amino acid stimulus
GO:0071312 cellular response to alkaloid
GO:0071320 cellular response to cAMP
GO:0071347 cellular response to interleukin-1
GO:0071356 cellular response to tumor necrosis factor
GO:0071456 cellular response to hypoxia
GO:0071466 cellular response to xenobiotic stimulus
GO:0071480 cellular response to gamma radiation
GO:0071549 cellular response to dexamethasone stimulus
GO:0071732 cellular response to nitric oxide
GO:0071839 apoptotic process in bone marrow cell
GO:0097048 dendritic cell apoptotic process
GO:0097192 extrinsic apoptotic signaling pathway in absence of ligand
GO:0097284 hepatocyte apoptotic process
GO:1900118 negative regulation of execution phase of apoptosis
GO:1900242 regulation of synaptic vesicle endocytosis
GO:1900244 positive regulation of synaptic vesicle endocytosis
GO:1900452 regulation of long-term synaptic depression
GO:1902042 negative regulation of extrinsic apoptotic signaling pathway via death domain receptors
GO:1902230 negative regulation of intrinsic apoptotic signaling pathway in response to DNA damage
GO:1902236 negative regulation of endoplasmic reticulum stress-induced intrinsic apoptotic signaling pathway
GO:1903077 negative regulation of protein localization to plasma membrane
GO:1905218 cellular response to astaxanthin
GO:1990646 cellular response to prolactin
GO:2000242 negative regulation of reproductive process
GO:2000302 positive regulation of synaptic vesicle exocytosis
GO:2000669 negative regulation of dendritic cell apoptotic process
GO:2000809 positive regulation of synaptic vesicle clustering
GO:2001171 positive regulation of ATP biosynthetic process
GO:2001243 negative regulation of intrinsic apoptotic signaling pathway
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005741 mitochondrial outer membrane
GO:0005743 mitochondrial inner membrane
GO:0005759 mitochondrial matrix
GO:0005783 endoplasmic reticulum
GO:0005813 centrosome
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005905 clathrin-coated pit
GO:0008021 synaptic vesicle
GO:0016020 membrane
GO:0030672 synaptic vesicle membrane
GO:0031410 cytoplasmic vesicle
GO:0031965 nuclear membrane
GO:0031966 mitochondrial membrane
GO:0045202 synapse
GO:0097136 Bcl-2 family protein complex
GO:0098793 presynapse

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Biological Process
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Cellular Component
External links
PDB RCSB:4qnq, PDBe:4qnq, PDBj:4qnq
PDBsum4qnq
PubMed
UniProtP53563|B2CL1_RAT Bcl-2-like protein 1 (Gene Name=Bcl2l1)

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