Structure of PDB 5mes Chain A Binding Site BS01

Receptor Information
>5mes Chain A (length=151) Species: 9606,10090 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDLYRQSLEIISRYLREQATGSKDSKPLGEAGAAGRRALETLRRVGDGVQ
RNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFG
AFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
E
Ligand information
Ligand ID7LT
InChIInChI=1S/C44H49Cl2N5O4/c1-50-23-7-22-47-36(25-31-13-18-35(45)19-14-31)27-41(52)49-39-21-17-33-10-5-6-11-40(33)51(44(39)55)29-42(53)48-37(28-43(50)54)26-32-15-20-38(46)34(24-32)16-12-30-8-3-2-4-9-30/h2-6,8-11,13-15,18-20,24,36-37,39,47H,7,12,16-17,21-23,25-29H2,1H3,(H,48,53)(H,49,52)/t36-,37+,39-/m0/s1
InChIKeyOWZLWLCCVAZXNM-UIJXAYEMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1CCCN[C@H](CC(=O)N[C@H]2CCc3ccccc3N(C2=O)CC(=O)N[C@@H](CC1=O)Cc4ccc(c(c4)CCc5ccccc5)Cl)Cc6ccc(cc6)Cl
CACTVS 3.385CN1CCCN[C@H](CC(=O)N[C@H]2CCc3ccccc3[N@@](CC(=O)N[C@@H](CC1=O)Cc4ccc(Cl)c(CCc5ccccc5)c4)C2=O)Cc6ccc(Cl)cc6
OpenEye OEToolkits 2.0.6CN1CCCNC(CC(=O)NC2CCc3ccccc3N(C2=O)CC(=O)NC(CC1=O)Cc4ccc(c(c4)CCc5ccccc5)Cl)Cc6ccc(cc6)Cl
CACTVS 3.385CN1CCCN[CH](CC(=O)N[CH]2CCc3ccccc3[N](CC(=O)N[CH](CC1=O)Cc4ccc(Cl)c(CCc5ccccc5)c4)C2=O)Cc6ccc(Cl)cc6
FormulaC44 H49 Cl2 N5 O4
Name(5~{R},13~{S},17~{S})-5-[[4-chloranyl-3-(2-phenylethyl)phenyl]methyl]-13-[(4-chlorophenyl)methyl]-8-methyl-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20(25),21,23-triene-3,7,15,26-tetrone
ChEMBLCHEMBL5282328
DrugBank
ZINCZINC000584905422
PDB chain5mes Chain A Residue 401 [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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PDB5mes Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		H224 M231 L246 V249 M250 H252 V253 R263 T266 L267 F270 G271
Binding residue
(residue number reindexed from 1)		H53 M60 L75 V78 M79 H81 V82 R92 T95 L96 F99 G100
Annotation score1
Binding affinityMOAD: Kd=0.34uM
PDBbind-CN: -logKd/Ki=6.47,Kd=0.34uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:5mes, PDBe:5mes, PDBj:5mes
PDBsum5mes
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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