Structure of PDB 5mev Chain A Binding Site BS01

Receptor Information
>5mev 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 ID7LW
InChIInChI=1S/C37H43Cl2N5O6S/c1-43-17-5-16-40-27(18-24-8-12-29(13-9-24)51(2,49)50)21-34(45)42-32-15-11-26-6-3-4-7-33(26)44(37(32)48)23-35(46)41-28(22-36(43)47)19-25-10-14-30(38)31(39)20-25/h3-4,6-10,12-14,20,27-28,32,40H,5,11,15-19,21-23H2,1-2H3,(H,41,46)(H,42,45)/t27-,28+,32-/m0/s1
InChIKeyFBRYDBXOEZYXPV-NGKQEFFVSA-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)Cl)Cl)Cc5ccc(cc5)S(=O)(=O)C
CACTVS 3.385CN1CCCN[C@H](CC(=O)N[C@H]2CCc3ccccc3[N@@](CC(=O)N[C@@H](CC1=O)Cc4ccc(Cl)c(Cl)c4)C2=O)Cc5ccc(cc5)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6CN1CCCNC(CC(=O)NC2CCc3ccccc3N(C2=O)CC(=O)NC(CC1=O)Cc4ccc(c(c4)Cl)Cl)Cc5ccc(cc5)S(=O)(=O)C
CACTVS 3.385CN1CCCN[CH](CC(=O)N[CH]2CCc3ccccc3[N](CC(=O)N[CH](CC1=O)Cc4ccc(Cl)c(Cl)c4)C2=O)Cc5ccc(cc5)[S](C)(=O)=O
FormulaC37 H43 Cl2 N5 O6 S
Name(5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-triene-3,7,15,26-tetrone
ChEMBLCHEMBL5282122
DrugBank
ZINCZINC000584905363
PDB chain5mev 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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PDB5mev Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors
Resolution2.94 Å
Binding residue
(original residue number in PDB)		H224 A227 M231 H252 V253 R263 T266 F270
Binding residue
(residue number reindexed from 1)		H53 A56 M60 H81 V82 R92 T95 F99
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.00,Kd=0.1uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042981 regulation of apoptotic process

View graph for
Biological Process
External links
PDB RCSB:5mev, PDBe:5mev, PDBj:5mev
PDBsum5mev
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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