Structure of PDB 7yi7 Chain B Binding Site BS01

Receptor Information

>7yi7 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 ID

IUV

InChI

InChI=1S/C17H17F3N2O5/c18-17(19,20)9-4-1-8(2-5-9)3-6-10-7-22-11(16(26)27)12(23)13(24)14(25)15(22)21-10/h1-2,4-5,7,11-14,23-25H,3,6H2,(H,26,27)/t11-,12+,13-,14+/m0/s1

InChIKey

LZSIPXVQPVTVNE-RFQIPJPRSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CCc2cn3c(n2)[C@@H]([C@H]([C@@H]([C@H]3C(=O)O)O)O)O)C(F)(F)F
CACTVS 3.385	O[CH]1[CH](O)[CH](n2cc(CCc3ccc(cc3)C(F)(F)F)nc2[CH]1O)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1CCc2cn3c(n2)C(C(C(C3C(=O)O)O)O)O)C(F)(F)F
CACTVS 3.385	O[C@H]1[C@H](O)[C@H](n2cc(CCc3ccc(cc3)C(F)(F)F)nc2[C@@H]1O)C(O)=O

Formula

C17 H17 F3 N2 O5

Name

(5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid

PDB chain

7yi7 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	7yi7 Lead identification of novel tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid derivative as a potent heparanase-1 inhibitor.
Resolution	2.8 Å
Binding residue (original residue number in PDB)	D62 G96 T97
Binding residue (residue number reindexed from 1)	D27 G61 T62
Annotation score	1

Enzymatic activity

Enzyme Commision number

3.2.1.166: heparanase.

External links

PDB	RCSB:7yi7, PDBe:7yi7, PDBj:7yi7
PDBsum	7yi7
PubMed	36368497
UniProt	Q9Y251\|HPSE_HUMAN Heparanase (Gene Name=HPSE)

[Back to BioLiP]