Structure of PDB 7h5s Chain A Binding Site BS01

Receptor Information

>7h5s Chain A (length=330) Species: 5116 (Cryphonectria parasitica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK

Ligand information

Ligand ID

U1H

InChI

InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H,5,12H2

InChIKey

PRDBLLIPPDOICK-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN)C(F)(F)F
CACTVS 3.385	NCc1ccc(cc1)C(F)(F)F

Formula

C8 H8 F3 N

Name

[4-(trifluoromethyl)phenyl]methanamine;
4-(Trifluoromethyl)benzylamine;
p-trifluoromethylbenzylamine;
4-Aminomethylbenzotrifluoride

PDB chain

7h5s Chain A Residue 903 [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	7h5s Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryocooled crystals.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	D33 D81 S83 F116 G221
Binding residue (residue number reindexed from 1)	D33 D81 S83 F116 G221
Annotation score	1

External links

PDB	RCSB:7h5s, PDBe:7h5s, PDBj:7h5s
PDBsum	7h5s
PubMed	39052318
UniProt	P11838\|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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