1wu1 | pdb_00001wu1
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| 1wu1, resolution 2.30Å | |||||||||||||
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| Ligands: | CA, D91, DOH | ||||||||||||
| Activity: | Coagulation factor Xa, with EC number 3.4.21.6 | ||||||||||||
| Related: | 1V3X
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| Resources: | FirstGlance, OCA, PDBsum, RCSB | ||||||||||||
| Coordinates: | save as pdb, mmCIF, xml | ||||||||||||
Factor Xa in complex with the inhibitor 4-[(5-chloroindol-2-yl)sulfonyl]-2-(2-methylpropyl)-1-[[5-(pyridin-4-yl) pyrimidin-2-yl]carbonyl]piperazine
Overview
Compound 7 was identified as the active metabolite of 6 by HPLC and mass spectral analysis. Modification of lead compound 7 by transformation of its N-oxide 6-6 biaryl ring system and fused aromatics produced a series of non-basic fXa inhibitors with excellent potency in anti-fXa and anticoagulant assays. The optimized compounds 73b and 75b showed sub to one digit micromolar anticoagulant activity (PTCT2). Particularly, anti-fXa activity was detected in plasma of rats orally administered with 1mg/kg of compound 75b.
About this Structure
1WU1 is a Protein complex structure of sequences from Homo sapiens. Full crystallographic information is available from OCA.
Reference
Design, synthesis, and biological activity of non-basic compounds as factor Xa inhibitors: SAR study of S1 and aryl binding sites., Komoriya S, Haginoya N, Kobayashi S, Nagata T, Mochizuki A, Suzuki M, Yoshino T, Horino H, Nagahara T, Suzuki M, Isobe Y, Furugoori T, Bioorg Med Chem. 2005 Jun 2;13(12):3927-54. PMID:15911309
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