Structure of PDB 5ku9 Chain A Binding Site BS01

Receptor Information
>5ku9 Chain A (length=149) Species: 9606,10090 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDLYRQSLEIISRYLREQATGSKKPLGEAGAAGRRALETLRRVGDGVQRN
HETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAF
VAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVE
Ligand information
Ligand ID6XJ
InChIInChI=1S/C33H36BrCl2N5O4/c1-38-30(42)18-25(15-21-8-12-26(35)27(36)16-21)39-32(44)19-41-29-5-3-2-4-22(29)9-13-28(33(41)45)40-31(43)17-24(37)14-20-6-10-23(34)11-7-20/h2-8,10-12,16,24-25,28H,9,13-15,17-19,37H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t24-,25+,28-/m0/s1
InChIKeyCCMSKSUYUVJSCD-OARDWFSCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CNC(=O)C[C@@H](Cc1ccc(c(c1)Cl)Cl)NC(=O)CN2c3ccccc3CC[C@@H](C2=O)NC(=O)C[C@H](Cc4ccc(cc4)Br)N
CACTVS 3.385CNC(=O)C[CH](Cc1ccc(Cl)c(Cl)c1)NC(=O)CN2C(=O)[CH](CCc3ccccc23)NC(=O)C[CH](N)Cc4ccc(Br)cc4
OpenEye OEToolkits 2.0.5CNC(=O)CC(Cc1ccc(c(c1)Cl)Cl)NC(=O)CN2c3ccccc3CCC(C2=O)NC(=O)CC(Cc4ccc(cc4)Br)N
CACTVS 3.385CNC(=O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)CN2C(=O)[C@H](CCc3ccccc23)NC(=O)C[C@@H](N)Cc4ccc(Br)cc4
FormulaC33 H36 Br Cl2 N5 O4
Name
ChEMBLCHEMBL5283661
DrugBank
ZINCZINC000584904916
PDB chain5ku9 Chain A Residue 402 [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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PDB5ku9 Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H224 A227 M231 H252 V253 D256 R263 T266 F270
Binding residue
(residue number reindexed from 1)		H51 A54 M58 H79 V80 D83 R90 T93 F97
Annotation score1
Binding affinityMOAD: ic50=1.49uM
PDBbind-CN: -logKd/Ki=5.83,IC50=1.49uM
Enzymatic activity
Enzyme Commision number 3.6.1.11: exopolyphosphatase.
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:5ku9, PDBe:5ku9, PDBj:5ku9
PDBsum5ku9
PubMed28197319
UniProtP97287|MCL1_MOUSE Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (Gene Name=Mcl1);
Q07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)

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