Structure of PDB 7yjc Chain B Binding Site BS01

Receptor Information
>7yjc 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 IDIVO
InChIInChI=1S/C8H10N2O5/c11-4-3(8(14)15)10-2-1-9-7(10)6(13)5(4)12/h1-6,11-13H,(H,14,15)/t3-,4+,5-,6+/m0/s1
InChIKeyYLDYISMFCJKSRS-BGPJRJDNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[CH]1[CH](O)[CH](n2ccnc2[CH]1O)C(O)=O
OpenEye OEToolkits 2.0.7c1cn2c(n1)[C@@H]([C@H]([C@@H]([C@H]2C(=O)O)O)O)O
CACTVS 3.385O[C@H]1[C@H](O)[C@H](n2ccnc2[C@@H]1O)C(O)=O
OpenEye OEToolkits 2.0.7c1cn2c(n1)C(C(C(C2C(=O)O)O)O)O
FormulaC8 H10 N2 O5
Name(5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid
ChEMBLCHEMBL4650593
DrugBank
ZINC
PDB chain7yjc Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7yjc Lead identification of novel tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid derivative as a potent heparanase-1 inhibitor.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D62 T97
Binding residue
(residue number reindexed from 1)		D27 T62
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.166: heparanase.
External links
PDB RCSB:7yjc, PDBe:7yjc, PDBj:7yjc
PDBsum7yjc
PubMed36368497
UniProtQ9Y251|HPSE_HUMAN Heparanase (Gene Name=HPSE)

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