Structure of PDB 7nb7 Chain B Binding Site BS01

Receptor Information

>7nb7 Chain B (length=151) Species: 9606 (Homo sapiens)

SEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDG
VQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLIS
FGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFF
H

Ligand information

• Ligand ID: U6N
• InChI: InChI=1S/C28H27ClN4O2/c1-4-6-15-33-23(5-2)24(20-13-10-14-21(29)18(20)3)25-26(30-17-31-27(25)33)32-22(28(34)35)16-19-11-8-7-9-12-19/h7-14,17,22H,5,15-16H2,1-3H3,(H,34,35)(H,30,31,32)/t22-/m1/s1
• InChIKey: PMJJSYCWIFTUKH-JOCHJYFZSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCc1c(c2c(ncnc2n1CC#CC)NC(Cc3ccccc3)C(=O)O)c4cccc(c4C)Cl
  OpenEye OEToolkits 2.0.7: CCc1c(c2c(ncnc2n1CC#CC)N[C@H](Cc3ccccc3)C(=O)O)c4cccc(c4C)Cl
  CACTVS 3.385: CCc1n(CC#CC)c2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4C
  CACTVS 3.385: CCc1n(CC#CC)c2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4C
• Formula: C28 H27 Cl N4 O2
• Name: (2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
• PDB chain: 7nb7 Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7nb7 The Effect of Core Replacement on S64315, a Selective MCL-1 Inhibitor, and Its Analogues.
• Resolution: 2.82 Å
• Binding residue (original residue number in PDB): H224 A227 F228 M231 V253 R263 T266 L267 F270 G271
• Binding residue (residue number reindexed from 1): H55 A58 F59 M62 V84 R94 T97 L98 F101 G102
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity

Biological Process

• GO:0042981 regulation of apoptotic process

External links

• PDB: RCSB:7nb7, PDBe:7nb7, PDBj:7nb7
• PDBsum: 7nb7
• PubMed: 34497901
• UniProt: Q07820|MCL1_HUMAN Induced myeloid leukemia cell differentiation protein Mcl-1 (Gene Name=MCL1)