Structure of PDB 7prt Chain B Binding Site BS01

Receptor Information
>7prt Chain B (length=74) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDVVDLDFFTQEPLHLVSPSFLSVTIDANLATDPRFLILLGSPKLRTLAR
GLSPAYLRFGGTKTDFLIFDPKKE
Ligand information
Ligand ID8I4
InChIInChI=1S/C7H12O7/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h1-6,8-12H,(H,13,14)/t1-,2-,3?,4+,5+,6-/m1/s1
InChIKeyFMRFYBAGJDOHAJ-ZREPEFIBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[C@H]1([C@@H](C([C@H]([C@@H](C1C(=O)O)O)O)O)O)O
CACTVS 3.385O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H](O)[C@@H]1O)C(O)=O
OpenEye OEToolkits 2.0.7C1(C(C(C(C(C1O)O)O)O)O)C(=O)O
CACTVS 3.385O[CH]1[CH](O)[CH](O)[CH]([CH](O)[CH]1O)C(O)=O
FormulaC7 H12 O7
Name(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid;
(2R)-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain7prt Chain D Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7prt Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D27 G61 T62
Binding residue
(residue number reindexed from 1)		D27 G61 T62
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.166: heparanase.
External links
PDB RCSB:7prt, PDBe:7prt, PDBj:7prt
PDBsum7prt
PubMed35881786
UniProtQ9Y251|HPSE_HUMAN Heparanase (Gene Name=HPSE)

[Back to BioLiP]