Structure of PDB 5if4 Chain B Binding Site BS01

Receptor Information
>5if4 Chain B (length=154) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGV
QRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISF
GAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH
VEDL
Ligand information
Ligand ID6AK
InChIInChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-10-11-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-14-8-13-45(38(47)37(27)46)32-20-25(39(48)49)19-31-29(32)12-15-43(31)5/h10-12,15,17-20H,7-9,13-14,16H2,1-6H3,(H,48,49)
InChIKeyBDINUPBROUJUMH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1CCN(C(c4n1c3c(c2c(n(C)nc2C)C)c(Cl)ccc3c4CCCOc5cc(c(c(c5)C)Cl)C)=O)c6cc(cc7c6ccn7C)C(O)=O
OpenEye OEToolkits 2.0.4Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(CCC4)c5cc(cc6c5ccn6C)C(=O)O)c7c(nn(c7C)C)C)Cl
CACTVS 3.385Cn1ccc2c1cc(cc2N3CCCn4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c46)c7c(C)nn(C)c7C)C(O)=O
FormulaC39 H39 Cl2 N5 O4
Name4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid
ChEMBLCHEMBL4086356
DrugBank
ZINCZINC000584904670
PDB chain5if4 Chain B 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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PDB5if4 Discovery and biological characterization of potent myeloid cell leukemia-1 inhibitors.
Resolution2.392 Å
Binding residue
(original residue number in PDB)		H224 A227 F228 M231 M250 V253 F254 R263 T266 L267 F270 G271 I294
Binding residue
(residue number reindexed from 1)		H54 A57 F58 M61 M80 V83 F84 R93 T96 L97 F100 G101 I124
Annotation score1
Binding affinityMOAD: Ki<1nM
BindingDB: Ki=<1.000000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:5if4, PDBe:5if4, PDBj:5if4
PDBsum5if4
PubMed27878989
UniProtQ07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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