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Receptor Information

>7ue0 Chain A (length=454) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEET
GGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSW
SDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNT
LSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPV
ADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNT
TEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNG
DGRHDLLVGAPLYMESRADRKLAEVGRVYLFLQPRGPHALGAPSLLLTGT
QLYGRFGSAIAPLGDLDRDGYNDIAVAAPYGGPSGRGQVLVFLGQSEGLR
SRPSQVLDSPFPTGSAFGFSLRGAVDIDDNGYPDLIVGAYGANQVAVYRA
QPVV

Ligand ID

MWX

InChI

InChI=1S/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16H,9-11H2,(H3,21,22)(H,23,26)(H,24,25)/t15-,16-/m0/s1

InChIKey

IKZACQMAVUIGPY-HOTGVXAUSA-N

SMILES

Software	SMILES
ACDLabs 12.01	N=C(N)c1ccc(cc1)c1ccc(cc1)OCC1CC(CC(=O)O)C(=O)N1
OpenEye OEToolkits 2.0.7	[H]/N=C(\c1ccc(cc1)c2ccc(cc2)OC[C@@H]3C[C@H](C(=O)N3)CC(=O)O)/N
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2ccc(cc2)OCC3CC(C(=O)N3)CC(=O)O)C(=N)N
CACTVS 3.385	NC(=N)c1ccc(cc1)c2ccc(OC[CH]3C[CH](CC(O)=O)C(=O)N3)cc2
CACTVS 3.385	NC(=N)c1ccc(cc1)c2ccc(OC[C@@H]3C[C@@H](CC(O)=O)C(=O)N3)cc2

Formula

C20 H21 N3 O4

Name

Fradafiban;
[(3S,5S)-5-{[(4'-carbamimidoyl[1,1'-biphenyl]-4-yl)oxy]methyl}-2-oxopyrrolidin-3-yl]acetic acid

PDB chain

7ue0 Chain B Residue 2005 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7ue0 A general chemical principle for creating closure-stabilizing integrin inhibitors.
Resolution	2.74196 Å
Binding residue (original residue number in PDB)	F160 Y190 D224 S225
Binding residue (residue number reindexed from 1)	F160 Y190 D224 S225
Annotation score	1

Enzyme Commision number

	Biological Process
GO:0007155	cell adhesion

	Cellular Component
GO:0008305	integrin complex

PDB	RCSB:7ue0, PDBe:7ue0, PDBj:7ue0
PDBsum	7ue0
PubMed	36113427
UniProt	P08514\|ITA2B_HUMAN Integrin alpha-IIb (Gene Name=ITGA2B)

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Structure of PDB 7ue0 Chain A Binding Site BS05