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2XNI

Protein-ligand complex of a novel macrocyclic HCV NS3 protease inhibitor derived from amino cyclic boronates

GO(遺伝子オントロジー)由来の情報
鎖名GO(遺伝子オントロジー)id名前空間内容
A0006508biological_processproteolysis
A0008236molecular_functionserine-type peptidase activity
A0019087biological_processtransformation of host cell by virus
B0006508biological_processproteolysis
B0008236molecular_functionserine-type peptidase activity
B0019087biological_processtransformation of host cell by virus
PDBデータベースに由来する情報
site_idAC1
残基数10
詳細BINDING SITE FOR RESIDUE TR8 A 1181
鎖名残基
AHIS57
AASP168
AARG123
ALEU135
AGLY137
ASER139
APHE154
AARG155
AALA156
AALA157

site_idAC2
残基数5
詳細BINDING SITE FOR RESIDUE ZN A 1182
鎖名残基
ACYS97
ATHR98
ACYS99
ACYS145
AHOH2030

site_idAC3
残基数5
詳細BINDING SITE FOR RESIDUE ZN B 1181
鎖名残基
BCYS97
BTHR98
BCYS99
BCYS145
BHOH2024

site_idAC4
残基数2
詳細BINDING SITE FOR RESIDUE MG A 1183
鎖名残基
AALA5
AALA111

site_idAC5
残基数5
詳細BINDING SITE FOR RESIDUE MG C 1041
鎖名残基
ATHR4
AHOH2003
CLEU31
CGLY33
DSER32

SwissProt/UniProtに記載されている蛋白質分子機能情報
site_idSWS_FT_FI1
残基数2
詳細ACT_SITE: Charge relay system; for serine protease NS3 activity => ECO:0000255|PROSITE-ProRule:PRU01166, ECO:0000269|PubMed:8386278, ECO:0000305|PubMed:8861917
鎖名残基詳細
AHIS57
BHIS57

site_idSWS_FT_FI2
残基数2
詳細ACT_SITE: Charge relay system; for serine protease NS3 activity => ECO:0000255|PROSITE-ProRule:PRU01166, ECO:0000305|PubMed:8861917
鎖名残基詳細
AASP81
BASP81

site_idSWS_FT_FI3
残基数2
詳細ACT_SITE: Charge relay system; for serine protease NS3 activity => ECO:0000255|PROSITE-ProRule:PRU01166, ECO:0000269|PubMed:8248148, ECO:0000269|PubMed:8386278, ECO:0000305|PubMed:8861917
鎖名残基詳細
ASER139
BSER139

site_idSWS_FT_FI4
残基数4
詳細BINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01166, ECO:0000269|PubMed:21507982, ECO:0007744|PDB:1A1R, ECO:0007744|PDB:1N1L, ECO:0007744|PDB:1RGQ, ECO:0007744|PDB:2A4R, ECO:0007744|PDB:2F9V, ECO:0007744|PDB:2O8M, ECO:0007744|PDB:2OBQ, ECO:0007744|PDB:2OC0, ECO:0007744|PDB:2OC1, ECO:0007744|PDB:2OC7, ECO:0007744|PDB:2OC8, ECO:0007744|PDB:2OIN, ECO:0007744|PDB:2XNI
鎖名残基詳細
ACYS97
ACYS99
BCYS97
BCYS99

site_idSWS_FT_FI5
残基数2
詳細BINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01166, ECO:0000269|PubMed:21507982, ECO:0007744|PDB:1N1L, ECO:0007744|PDB:1RGQ, ECO:0007744|PDB:2A4R, ECO:0007744|PDB:2F9V, ECO:0007744|PDB:2O8M, ECO:0007744|PDB:2OBQ, ECO:0007744|PDB:2OC0, ECO:0007744|PDB:2OC1, ECO:0007744|PDB:2OC7, ECO:0007744|PDB:2OC8, ECO:0007744|PDB:2OIN, ECO:0007744|PDB:2XNI
鎖名残基詳細
ACYS145
BCYS145

site_idSWS_FT_FI6
残基数2
詳細BINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01166, ECO:0000269|PubMed:21507982
鎖名残基詳細
AHIS149
BHIS149

CSAにおける酵素触媒機能の情報
site_idMCSA1
残基数4
詳細M-CSA 776
鎖名残基詳細
AHIS57proton shuttle (general acid/base)
AASP81electrostatic stabiliser
AGLY137electrostatic stabiliser
ASER139covalently attached, electrostatic stabiliser

site_idMCSA2
残基数4
詳細M-CSA 776
鎖名残基詳細
BHIS57proton shuttle (general acid/base)
BASP81electrostatic stabiliser
BGLY137electrostatic stabiliser
BSER139covalently attached, electrostatic stabiliser

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件を2024-09-18に公開中

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