Structure of PDB 4zbi Chain A Binding Site BS01

Receptor Information
>4zbi Chain A (length=152) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGV
QRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISF
GAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH
VE
Ligand information
Ligand ID4M6
InChIInChI=1S/C25H23NO3/c27-25(28)24-21(20-12-3-9-18-10-5-15-26(24)23(18)20)13-6-16-29-22-14-4-8-17-7-1-2-11-19(17)22/h1-4,7-9,11-12,14H,5-6,10,13,15-16H2,(H,27,28)
InChIKeyXOMAOOTVWOCYAD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1n2CCCc3cccc(c1CCCOc4cccc5ccccc45)c23
ACDLabs 12.01OC(c3n1CCCc2c1c(ccc2)c3CCCOc5c4ccccc4ccc5)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cccc2OCCCc3c4cccc5c4n(c3C(=O)O)CCC5
FormulaC25 H23 N O3
Name1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid
ChEMBLCHEMBL3426319
DrugBank
ZINCZINC000231428798
PDB chain4zbi Chain A Residue 400 [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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PDB4zbi Discovery of tricyclic indoles that potently inhibit mcl-1 using fragment-based methods and structure-based design.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		M250 V253 F254 R263 T266 L267 F270 G271 I294
Binding residue
(residue number reindexed from 1)		M80 V83 F84 R93 T96 L97 F100 G101 I124
Annotation score1
Binding affinityMOAD: Ki=0.31uM
PDBbind-CN: -logKd/Ki=6.51,Ki=0.31uM
BindingDB: Ki=310nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:4zbi, PDBe:4zbi, PDBj:4zbi
PDBsum4zbi
PubMed25844895
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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