Structure of PDB 3zln Chain A Binding Site BS01

Receptor Information
>3zln 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]
MSQSNRELVVDFLSYKLSQKGYSWSQFTESEAVKQALREAGDEFELRYRR
AFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVE
SVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYG
Ligand information
Ligand IDH0Y
InChIInChI=1S/C23H18N4O2S/c28-22(29)20-9-4-7-17(24-20)15-12-11-14-5-3-8-18(16(14)13-15)26-27-23-25-19-6-1-2-10-21(19)30-23/h1-2,4,6-7,9-13H,3,5,8H2,(H,25,27)(H,28,29)/b26-18+
InChIKeyZGERKAMDOWOUTN-NLRVBDNBSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1nc(ccc1)c2ccc5c(c2)/C(=N/Nc3nc4ccccc4s3)CCC5
OpenEye OEToolkits 1.9.2c1ccc2c(c1)nc(s2)N/N=C/3\CCCc4c3cc(cc4)c5cccc(n5)C(=O)O
CACTVS 3.385OC(=O)c1cccc(n1)c2ccc3CCC\C(=N/Nc4sc5ccccc5n4)c3c2
OpenEye OEToolkits 1.9.2c1ccc2c(c1)nc(s2)NN=C3CCCc4c3cc(cc4)c5cccc(n5)C(=O)O
CACTVS 3.385OC(=O)c1cccc(n1)c2ccc3CCCC(=NNc4sc5ccccc5n4)c3c2
FormulaC23 H18 N4 O2 S
Name6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid
ChEMBLCHEMBL3287282
DrugBank
ZINCZINC000095920917
PDB chain3zln Chain A Residue 1197 [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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PDB3zln Structure-Guided Design of a Selective Bcl-Xl Inhibitor
Resolution2.288 Å
Binding residue
(original residue number in PDB)		F97 F105 S106 D107 L108 T109 E129 L130 R132 N136 G138 R139 S145 F146 G196
Binding residue
(residue number reindexed from 1)		F44 F52 S53 D54 L55 T56 E76 L77 R79 N83 G85 R86 S92 F93 G143
Annotation score1
Binding affinityMOAD: Kd=3.4nM
PDBbind-CN: -logKd/Ki=8.47,Kd=3.4nM
BindingDB: IC50=20nM,Kd=4.1nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:3zln, PDBe:3zln, PDBj:3zln
PDBsum3zln
PubMed23603658
UniProtQ07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)

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