Structure of PDB 8hei Chain A Binding Site BS01

Receptor Information

>8hei Chain A (length=255) Species: 9606 (Homo sapiens)

KLPASFDAREQWPQCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHTNAH
VSVEVSAEDLLTCCGSMCGDGCNGGYPAEAWNFWTRKGLVSGGLYESHVG
CRPYSIPPCEHHVNGSRPPCTGEGDTPKCSKICEPGYSPTYKQDKHYGYN
SYSVSNSEKDIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVTGEMMGGH
AIRILGWGVENGTPYWLVANSWNTDWGDNGFFKILRGQDHCGIESEVVAG
IPRTD

Ligand information

• Ligand ID: E6D
• InChI: InChI=1S/C17H32N2O5/c1-6-24-15(21)10-14(20)17(23)19-13(9-12(4)5)16(22)18-8-7-11(2)3/h11-14,20H,6-10H2,1-5H3,(H,18,22)(H,19,23)/t13-,14-/m0/s1
• InChIKey: FGRTVYZNNRCSAS-KBPBESRZSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CCOC(=O)CC(C(=O)NC(CC(C)C)C(=O)NCCC(C)C)O
  CACTVS 3.385: CCOC(=O)C[CH](O)C(=O)N[CH](CC(C)C)C(=O)NCCC(C)C
  OpenEye OEToolkits 2.0.6: CCOC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C)O
  CACTVS 3.385: CCOC(=O)C[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C
  ACDLabs 12.01: CC(C)CCNC(=O)C(CC(C)C)NC(=O)C(O)CC(=O)OCC
• Formula: C17 H32 N2 O5
• Name: ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate
• ZINC: ZINC000584905547
• PDB chain: 8hei Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8hei Crystal structure of CTSB in complex with E64d
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): Q23 G27 C29 W30 G73 G74 A173 G198 H199 E245
• Binding residue (residue number reindexed from 1): Q24 G28 C30 W31 G74 G75 A174 G199 H200 E246
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.4.22.1: cathepsin B.

Gene Ontology

Molecular Function

• GO:0008234 cysteine-type peptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:8hei, PDBe:8hei, PDBj:8hei
• PDBsum: 8hei
• PubMed: 37990007
• UniProt: P07858|CATB_HUMAN Cathepsin B (Gene Name=CTSB)