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Receptor
PDB id Resolution Class Description Source Keywords
2XYA 2.4 Å EC: 3.4.22.28 NON-COVALENT INHIBTORS OF RHINOVIRUS 3C PROTEASE. HUMAN RHINOVIRUS SP. HYDROLASE CYSTEINE PROTEASE
Ref.: NON-COVALENT INHIBITORS OF RHINOVIRUS 3C PROTEASE. BIOORG.MED.CHEM.LETT. V. 21 777 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7L4 A:1181;
Valid;
none;
Kd = 200 uM
221.254 C15 H11 N O c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XYA 2.4 Å EC: 3.4.22.28 NON-COVALENT INHIBTORS OF RHINOVIRUS 3C PROTEASE. HUMAN RHINOVIRUS SP. HYDROLASE CYSTEINE PROTEASE
Ref.: NON-COVALENT INHIBITORS OF RHINOVIRUS 3C PROTEASE. BIOORG.MED.CHEM.LETT. V. 21 777 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2XYA Kd = 200 uM 7L4 C15 H11 N O c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2XYA Kd = 200 uM 7L4 C15 H11 N O c1ccc(cc1)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3SJK - LYS PRO VAL LEU ARG THR ALA n/a n/a
2 3SJ9 - PHE ALA GLY LEU ARG GLN ALA VAL THR GLN n/a n/a
3 2XYA Kd = 200 uM 7L4 C15 H11 N O c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7L4; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 7L4 1 1
2 6VD 0.46 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XYA; Ligand: 7L4; Similar sites found with APoc: 188
This union binding pocket(no: 1) in the query (biounit: 2xya.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 6BQK Z1E None
2 3SUD SUE None
3 3KIH GDL None
4 2ZA5 2FF 1.0989
5 4K49 HFQ 1.47059
6 3P8N L4T 1.64835
7 3KEE 30B 1.64835
8 1U9Q 186 2.1978
9 2VHJ ADP 2.1978
10 5HW4 SAM 2.1978
11 1S5P LYS GLY GLY ALA ALY ARG HIS ARG 2.1978
12 4M4Q 21A 2.1978
13 3H8C NSZ 2.74725
14 1T32 OHH 2.74725
15 1H74 ADP 2.74725
16 3N2S FMN 2.74725
17 2XCF BBQ 3.0303
18 5ZFI 9C9 3.2967
19 4I8P NAD 3.2967
20 5A8Y VBM 3.2967
21 2B9W FAD 3.2967
22 1RPN NDP 3.2967
23 2W14 WR2 3.2967
24 4QMN DB8 3.2967
25 1NAA 6FA 3.2967
26 5X8G S0N 3.2967
27 1TMT DPN PRO ARG 3.84615
28 1NZQ 162 3.84615
29 1D9I 00P 3.84615
30 2FES 3SP 3.84615
31 2FEQ 34P 3.84615
32 1EB1 ZAL PRO MMO 3.84615
33 2ANK N12 3.84615
34 3VXE DPN PRO ARG 3.84615
35 2A2X NA9 3.84615
36 1SL3 170 3.84615
37 2ANM CDO 3.84615
38 1O0D 163 3.84615
39 1C4V IH2 3.84615
40 4AX9 N5N 3.84615
41 4O97 NTX 3.84615
42 1A2C 34H LEU PRJ OAR 3.84615
43 4A0M NAD 3.84615
44 4P6G 2FZ 3.84615
45 2CN0 F25 3.84615
46 5M67 3D1 3.84615
47 5M67 NAD 3.84615
48 4CP8 MLI 3.84615
49 1OYT FSN 3.84615
50 5M67 ADE 3.84615
51 1C4U IH1 3.84615
52 4GYS MLI 3.84615
53 4WAS NAP 3.84615
54 4BV6 FAD 3.84615
55 1OSS BEN 3.84615
56 4WAS COO 3.84615
57 1N9G NAP 3.84615
58 1G51 AMO 3.84615
59 1SZD APR 3.84615
60 3KC1 2T6 3.84615
61 3L4S NAD 3.84615
62 3L4S 3PG 3.84615
63 2QQF A1R 3.84615
64 4YOI 4F4 4.3956
65 1M2K APR 4.3956
66 3BF1 ADP 4.3956
67 3BF1 PAU 4.3956
68 3NJ4 NAD 4.3956
69 1YF4 CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 4.94506
70 1TL2 NDG 4.94506
71 2PHN GDP 4.94506
72 3RHC GSH 5.30973
73 4NFE BEN 5.49451
74 6F3M NAD 5.49451
75 6F3N ADN 5.49451
76 6F3N NAD 5.49451
77 1XUJ BOZ 5.49451
78 2Q1W NAD 5.49451
79 3A1I UNU 5.49451
80 2D2I NAP 5.49451
81 3BM1 FMN 5.49451
82 1DL5 SAH 5.49451
83 2JG1 ANP 5.75758
84 1OFD FMN 6.04396
85 1OFD AKG 6.04396
86 1GZF NAD 6.04396
87 4R6W PC 6.04396
88 1GZF NIR 6.04396
89 1FIW PBZ 6.04396
90 4B0T ADP 6.04396
91 5XKT GNP 6.5
92 1SQA UI1 6.59341
93 1GJC 130 6.59341
94 1IAU ACE ILE GLU PRO ASJ 6.59341
95 6F97 FAD 6.59341
96 2A06 SMA 6.59341
97 4B3J COA 6.59341
98 1UXG NAD 6.59341
99 1UXG FUM 6.59341
100 5XFV FMN 6.59341
101 5ZZA ATP 6.61157
102 4EMI NAD 7.14286
103 4CDN FO1 7.14286
104 3MJY FMN 7.14286
105 3MJY IJZ 7.14286
106 1D6H COA 7.14286
107 2CJA ATP 7.14286
108 4MAF ADX 7.14286
109 2R42 FPS 7.14286
110 5FAH 5VT 7.69231
111 5JWI ARG GLU 7.69231
112 1RM4 NDP 7.69231
113 2QE0 NAP 7.69231
114 1RYI FAD 7.69231
115 5TP0 BRN 7.69231
116 5X68 FAD 7.69231
117 1WUU ANP 7.69231
118 1KOL NAD 7.69231
119 5W5R PYR 7.69231
120 2HQM FAD 7.69231
121 1QL9 ZEN 8.24176
122 3GD4 NAD 8.24176
123 3GD4 FAD 8.24176
124 4EOX 0S5 8.24176
125 5O96 SAM 8.24176
126 1O5E 132 8.24176
127 4GV8 DUP 8.28402
128 1RTF BEN 8.79121
129 1PJS NAD 8.79121
130 2ANY BAM 8.79121
131 2YY8 SAM 8.79121
132 2B7D C1B 9.34066
133 5JXF ARG ASP 9.34066
134 4SGA ACE PRO ALA PRO PHE 9.39227
135 3QFA FAD 9.48276
136 1RIW OSC 9.52381
137 1BHX R56 9.52381
138 1YGC 905 9.52381
139 5TWJ SAM 9.87654
140 2AIQ BEN 9.89011
141 2OUA AES 9.89011
142 6B74 BEN 9.89011
143 1YQS BSA 9.89011
144 2WME NAP 9.89011
145 2WOX NDP 9.89011
146 2AOU CQA 9.89011
147 5IUW IAC 9.89011
148 5L2Z 70C 10.3448
149 3TAY MN0 10.4294
150 6EXO C3E 10.4396
151 1HPG BOC ALA ALA PRO GLU 10.4396
152 1GTE FMN 10.4396
153 1GTE IUR 10.4396
154 1A0J BEN 10.4396
155 5EB4 FAD 10.989
156 1F76 FMN 10.989
157 3O0Q GDP 10.989
158 3O0Q ADN 10.989
159 3KIF GDL 11.3208
160 5WB6 9ZM 11.5385
161 5Q0F 9FA 11.5385
162 4M0R 644 11.5385
163 1MHW BP4 CYS DAR TYR PEA 11.9048
164 4B2D FBP 12.0879
165 1ETS MID 12.6374
166 3GFB NAD 13.1868
167 4YFY 1YJ 13.1868
168 2VH6 GSV 15.9341
169 4BTI 7R9 15.9341
170 2P3T 993 15.9341
171 2H9E DTY ILE ARG LEU LPD 15.9341
172 1NFU RRP 15.9341
173 3MMG GLU THR VAL ARG PHE GLN SER ASP 15.9341
174 4X3H ARG ILE PRO SER TYR ARG TYR ARG TYR 16.4557
175 3N7O N7O 16.4835
176 2FV5 541 17.5824
177 1BKC INN 17.5824
178 4ISS TAR 18.6813
179 5EFQ ADP 18.6813
180 2PKA BEN 19.7368
181 5N0J FAD 19.7802
182 5EGM 5NY 22.5806
183 4YLU R30 23.0769
184 4D8N 0HM 25.2747
185 2TPI ILE VAL 25.8621
186 2P8O BVA 25.9542
187 2BDG PBZ 27.4725
188 4I9B NAD 31.3187
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