Structure of PDB 3zk6 Chain B Binding Site BS02

Receptor Information

>3zk6 Chain B (length=144) Species: 9606 (Homo sapiens)

SQSNRELVVDFLSYKLSQKGYSWSQFSIPMAAVKQALREAGDEFELRYRR
AFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVE
SVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGN

Ligand information

• Ligand ID: H1I
• InChI: InChI=1S/C31H30N4O4S2/c1-22(33-34-31-32-26-16-8-9-17-29(26)40-31)27-19-20-28(39-27)24-14-10-15-25(21-24)41(37,38)35-30(36)18-7-3-6-13-23-11-4-2-5-12-23/h2,4-5,8-12,14-17,19-21H,3,6-7,13,18H2,1H3,(H,32,34)(H,35,36)/b33-22+
• InChIKey: ZGVBPNIFKPDHBC-STKMKYKTSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: CC(=NNc1nc2ccccc2s1)c3ccc(o3)c4cccc(c4)S(=O)(=O)NC(=O)CCCCCc5ccccc5
  OpenEye OEToolkits 1.9.2: C/C(=N\Nc1nc2ccccc2s1)/c3ccc(o3)c4cccc(c4)S(=O)(=O)NC(=O)CCCCCc5ccccc5
  CACTVS 3.385: CC(=NNc1sc2ccccc2n1)c3oc(cc3)c4cccc(c4)[S](=O)(=O)NC(=O)CCCCCc5ccccc5
  CACTVS 3.385: C\C(=N/Nc1sc2ccccc2n1)c3oc(cc3)c4cccc(c4)[S](=O)(=O)NC(=O)CCCCCc5ccccc5
  ACDLabs 12.01: O=C(NS(=O)(=O)c1cccc(c1)c2oc(cc2)/C(=N/Nc3nc4ccccc4s3)C)CCCCCc5ccccc5
• Formula: C31 H30 N4 O4 S2
• Name: N-(3-(5-(1-(2-(benzo[d]thiazol-2-yl)hydrazono)ethyl)furan-2-yl)phenylsulfonyl)-6-phenylhexanamide
• ChEMBL: CHEMBL3400496
• ZINC: ZINC000098208978
• PDB chain: 3zk6 Chain B Residue 1198

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3zk6 Structure-Guided Design of a Selective Bcl-Xl Inhibitor
• Resolution: 2.48 Å
• Binding residue (original residue number in PDB): R102 F105 S106 D107 L108 T109 L130 N136 R139
• Binding residue (residue number reindexed from 1): R49 F52 S53 D54 L55 T56 L77 N83 R86
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.46uM
  BindingDB: IC50=500nM

Gene Ontology

Biological Process

• GO:0042981 regulation of apoptotic process

External links

• PDB: RCSB:3zk6, PDBe:3zk6, PDBj:3zk6
• PDBsum: 3zk6
• PubMed: 23603658
• UniProt: Q07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)