Structure of PDB 7cbk Chain B Binding Site BS01

Receptor Information

>7cbk Chain B (length=218) Species: 9606 (Homo sapiens)

IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRA
VRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATI
NANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTS
LCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYP
DAFAPVAQFVNWIDSIIQ

Ligand information

• Ligand ID: FUC
• InChI: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1
• InChIKey: SHZGCJCMOBCMKK-SXUWKVJYSA-N
• SMILES:
  CACTVS 3.341: C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)C
  OpenEye OEToolkits 1.5.0: CC1C(C(C(C(O1)O)O)O)O
  OpenEye OEToolkits 1.5.0: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O
  CACTVS 3.341: C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
• Formula: C6 H12 O5
• Name: alpha-L-fucopyranose;
  alpha-L-fucose;
  6-deoxy-alpha-L-galactopyranose;
  L-fucose;
  fucose
• ChEMBL: CHEMBL1232862
• DrugBank: DB04473
• ZINC: ZINC000001532814
• PDB chain: 7cbk Chain G Residue 3

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7cbk Structural Basis for the Inhibition Mechanism of Ecotin against Neutrophil Elastase by Targeting the Active Site and Secondary Binding Site.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): Q135 C201 N204
• Binding residue (residue number reindexed from 1): Q121 C179 N180
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H57 D102 F192 G193 D194 S195
• Catalytic site (residue number reindexed from 1): H41 D88 F170 G171 D172 S173
• Enzyme Commision number: 3.4.21.37: leukocyte elastase.

Gene Ontology

Molecular Function

• GO:0004252 serine-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:7cbk, PDBe:7cbk, PDBj:7cbk
• PDBsum: 7cbk
• PubMed: 32657577
• UniProt: P08246|ELNE_HUMAN Neutrophil elastase (Gene Name=ELANE)