Structure of PDB 4zbf Chain A Binding Site BS01

Receptor Information
>4zbf Chain A (length=153) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGV
QRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISF
GAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH
VED
Ligand information
Ligand ID4M7
InChIInChI=1S/C25H23NO4S/c27-25(28)24-20(19-10-4-13-22-23(19)26(24)14-6-16-31(22)29)11-5-15-30-21-12-3-8-17-7-1-2-9-18(17)21/h1-4,7-10,12-13H,5-6,11,14-16H2,(H,27,28)/t31-/m1/s1
InChIKeyRWBITVLVWMQUOJ-WJOKGBTCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cccc2OCCCc3c4cccc5c4n(c3C(=O)O)CCCS5=O
CACTVS 3.385OC(=O)c1n2CCC[S@@](=O)c3cccc(c1CCCOc4cccc5ccccc45)c23
ACDLabs 12.01OC(c1c(c3c2n1CCCS(=O)c2ccc3)CCCOc4cccc5c4cccc5)=O
CACTVS 3.385OC(=O)c1n2CCC[S](=O)c3cccc(c1CCCOc4cccc5ccccc45)c23
FormulaC25 H23 N O4 S
Name(1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide
ChEMBL
DrugBank
ZINC
PDB chain4zbf 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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PDB4zbf Discovery of tricyclic indoles that potently inhibit mcl-1 using fragment-based methods and structure-based design.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F228 M231 M250 V253 F254 R263 T266 L267 F270 G271 I294
Binding residue
(residue number reindexed from 1)		F58 M61 M80 V83 F84 R93 T96 L97 F100 G101 I124
Annotation score1
Binding affinityMOAD: Ki=0.074uM
PDBbind-CN: -logKd/Ki=7.13,Ki=0.074uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:4zbf, PDBe:4zbf, PDBj:4zbf
PDBsum4zbf
PubMed25844895
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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