Structure of PDB 7psk Chain A Binding Site BS02

Receptor Information

>7psk Chain A (length=439) Species: 240015 (Acidobacterium capsulatum ATCC 51196)

SPVRVGLSVDASALGHTIPPDYTGLSYEQAQMANPNYFSGANTQLAGFLR
TLGRQGVLRIGGNTSEYTFWNRHAKAREVITPEAVNNLSEFLDKTGWKLI
YGLNLGKGTPENAADEAAYVMETIGADRLLAFQLGNEPDLFYRNGIRPAS
YDFAAYAGDWQRFFTAIRKRVPNAPFAGPDTAYNTKWLVPFADKFKHDVK
FISSHYYAEGPPTDPSMTIERLMKPNPRLLGETAGLKQVEADTGLPFRLT
ETNSCYQGGKQGVSDTFAAALWAGDLMYQQAAAGSTGINFHGGGYGWYTP
VAGTPEDGFIARPEYYGMLLFAQAGAGQLLGAKLTDNSAAPLLTAYALRG
TDGRTRIALFNKNLDADVEVAISGVASPSGTVLRLEAPRADDTTDVTFGG
APVGASGSWSPLVQEYVPGHSGQFVLHMRKASGALLEFA

Ligand information

• Ligand ID: NGY
• InChI: InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6-,7-,8+/m1/s1
• InChIKey: WJFVEEAIYIOATH-PVFLNQBWSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COS(=O)(=O)O)O)O
  ACDLabs 10.04: O=S(=O)(O)OCC1OC(O)C(NC(=O)C)C(O)C1O
  CACTVS 3.341: CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1O
  OpenEye OEToolkits 1.5.0: CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)O)O
  CACTVS 3.341: CC(=O)N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1O
• Formula: C8 H15 N O9 S
• Name: 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranose;
  2-(acetylamino)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose;
  N-acetyl-6-O-sulfo-alpha-D-glucosamine;
  2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucose;
  2-acetamido-2-deoxy-6-O-sulfo-D-glucose;
  2-acetamido-2-deoxy-6-O-sulfo-glucose
• ZINC: ZINC000013543979
• PDB chain: 7psk Chain B Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7psk Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
• Resolution: 1.09 Å
• Binding residue (original residue number in PDB): E45 Q293 G294 H327 G328
• Binding residue (residue number reindexed from 1): E28 Q257 G258 H291 G292
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016798 hydrolase activity, acting on glycosyl bonds

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:7psk, PDBe:7psk, PDBj:7psk
• PDBsum: 7psk
• PubMed: 35881786
• UniProt: C1F2K5