Structure of PDB 3ghn Chain A Binding Site BS01

Receptor Information

>3ghn Chain A (length=371) Species: 9606 (Homo sapiens)

AQPGLYYSANEQCRVAFGPKAVACTDMCQALSCHTDPLDQSSCSRLLVPL
LDGTECGVEKWCSKGRCRSLVELTPIAAVHGRWSSWGPRSPCSRSCGGGV
VTRRRQCNNPRPAFGGRACVGADLQAEMCNTQACEKTQLEFMSQQCARTD
GQPLSFYHWGAAVPHSQGDALCRHMCRAIGESFIMKRGDSFLDGTRCMPS
GPREDGTLSLCVLGSCRTFGCDGRMDSQQVWDRCQVCGGDNSTCSPRKGS
FTAGRAREYVTFLTVTPNLTSVYIANHRPLFTHLAVRIGGRYVVAGKMSI
SPNTTYPSLLEDGRVEYRVALTEDRLPRLEEIRIWGPLQEDADIQVYRRY
GEEYGNLTRPDITFTYFQPKP

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: 3ghn Chain C Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ghn Production, crystallization and preliminary crystallographic analysis of an exosite-containing fragment of human von Willebrand factor-cleaving proteinase ADAMTS13
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): S399 C400
• Binding residue (residue number reindexed from 1): S95 C96
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 3.4.24.87: ADAMTS13 endopeptidase.

Gene Ontology

Biological Process

• GO:0030198 extracellular matrix organization

External links

• PDB: RCSB:3ghn, PDBe:3ghn, PDBj:3ghn
• PDBsum: 3ghn
• UniProt: Q76LX8|ATS13_HUMAN A disintegrin and metalloproteinase with thrombospondin motifs 13 (Gene Name=ADAMTS13)