Structure of PDB 8pxi Chain A Binding Site BS01

Receptor Information

>8pxi 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

D8V

InChI

InChI=1S/C13H19N3OS/c1-3-8-16(2)9-12-15-11(10-18-12)13(17)4-6-14-7-5-13/h1,10,14,17H,4-9H2,2H3

InChIKey

NZKQXJFLCYAWDP-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CN(CC#C)Cc1nc(cs1)C2(CCNCC2)O
ACDLabs 12.01	C(N(C)CC#C)c2nc(C1(CCNCC1)O)cs2
CACTVS 3.385	CN(CC#C)Cc1scc(n1)C2(O)CCNCC2

Formula

C13 H19 N3 O S

Name

4-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)piperidin-4-ol

PDB chain

8pxi Chain A Residue 405 [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	8pxi Towards automated crystallographic structure refinement with phenix.refine.
Resolution	1.2 Å
Binding residue (original residue number in PDB)	D35 G37 Y79 G80 F194 D219 T222
Binding residue (residue number reindexed from 1)	D35 G37 Y79 G80 F194 D219 T222
Annotation score	1

External links

PDB	RCSB:8pxi, PDBe:8pxi, PDBj:8pxi
PDBsum	8pxi
PubMed
UniProt	P11838\|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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