Structure of PDB 1ysn Chain A Binding Site BS01

Receptor Information
>1ysn Chain A (length=181) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSMAMSQSNRELVVDFLSYKLSQKGYSWSQFSDVEENRTEAPEGTESEAV
KQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVN
WGRIVAFFSFGGALCVESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENG
GWDTFVELYGNNAAAESRKGQERLEHHHHHH
Ligand information
Ligand ID43B
InChIInChI=1S/C36H30N4O5S3/c41-36(39-48(44,45)30-17-18-31(33(24-30)40(42)43)37-21-22-46-29-9-5-2-6-10-29)27-14-12-26(13-15-27)28-16-19-34-32(23-28)38-35(47-34)20-11-25-7-3-1-4-8-25/h1-10,12-19,23-24,37H,11,20-22H2,(H,39,41)
InChIKeyKYLSTDPZEIQYFX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCc2nc3cc(ccc3s2)c4ccc(cc4)C(=O)NS(=O)(=O)c5ccc(c(c5)[N+](=O)[O-])NCCSc6ccccc6
ACDLabs 10.04[O-][N+](=O)c2cc(ccc2NCCSc1ccccc1)S(=O)(=O)NC(=O)c6ccc(c3cc4nc(sc4cc3)CCc5ccccc5)cc6
CACTVS 3.341[O-][N+](=O)c1cc(ccc1NCCSc2ccccc2)[S](=O)(=O)NC(=O)c3ccc(cc3)c4ccc5sc(CCc6ccccc6)nc5c4
FormulaC36 H30 N4 O5 S3
Name3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE
ChEMBLCHEMBL1230221
DrugBank
ZINCZINC000044460252
PDB chain1ysn Chain A Residue 1000 [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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PDB1ysn An inhibitor of Bcl-2 family proteins induces regression of solid tumours
ResolutionN/A
Binding residue
(original residue number in PDB)		E100 F101 R104 Y105 A108 L112 Q115 V130 E133 L134 N140 G142 R143 V145 A146 Y199
Binding residue
(residue number reindexed from 1)		E60 F61 R64 Y65 A68 L72 Q75 V90 E93 L94 N100 G102 R103 V105 A106 Y159
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:1ysn, PDBe:1ysn, PDBj:1ysn
PDBsum1ysn
PubMed15902208
UniProtQ07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

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