Structure of PDB 1r55 Chain A Binding Site BS03

Receptor Information

>1r55 Chain A (length=203) Species: 9606 (Homo sapiens)

TRKYLELYIVADHTLFLTRHRNLQHTKQRLLEVANYVDQLLRTLDIQVAL
TGLEVWTERDRSRVTQDANATLWAFLQWRRGLWAQRPHDSAQLLTGRAFQ
GATVGLAPVEGMCRAESSGGVSTDHSELPIGAAATMAHEIGHSLGLSHDP
DGCCVEAAAESGGCVMAAATGHPFPRVFSACSRRQLRAFFRKGGGACLSN
APS

Ligand information

• Ligand ID: 097
• InChI: InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
• InChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-N
• SMILES:
  OpenEye OEToolkits 1.6.1: CC(C)CC(C(C(=O)NO)O)C(=O)NC(C(=O)NC)C(C)(C)C
  CACTVS 3.352: CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
  CACTVS 3.352: CNC(=O)[CH](NC(=O)[CH](CC(C)C)[CH](O)C(=O)NO)C(C)(C)C
  OpenEye OEToolkits 1.6.1: CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
• Formula: C15 H29 N3 O5
• Name: (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide;
  MARIMASTAT
• ChEMBL: CHEMBL279785
• DrugBank: DB00786
• ZINC: ZINC000001544157
• PDB chain: 1r55 Chain A Residue 518

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1r55 Crystal structre of the catalytic domain of human ADAM33
• Resolution: 1.58 Å
• Binding residue (original residue number in PDB): A309 T310 V311 G312 T342 H345 E346 H349 H355 A375 A376
• Binding residue (residue number reindexed from 1): A102 T103 V104 G105 T135 H138 E139 H142 H148 A168 A169
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.4.24.-

Gene Ontology

Molecular Function

• GO:0004222 metalloendopeptidase activity
• GO:0008237 metallopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:1r55, PDBe:1r55, PDBj:1r55
• PDBsum: 1r55
• PubMed: 14659745
• UniProt: Q9BZ11|ADA33_HUMAN Disintegrin and metalloproteinase domain-containing protein 33 (Gene Name=ADAM33)