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Receptor
PDB id Resolution Class Description Source Keywords
3AI8 2.11 Å EC: 3.4.22.1 CATHEPSIN B IN COMPLEX WITH THE NITROXOLINE HOMO SAPIENS CATHEPSIN B REVERSIBLE INHIBITOR NITROXOLINE 8-HYDROXY-5-NITROQUINOLINE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: NOVEL MECHANISM OF CATHEPSIN B INHIBITION BY ANTIBI NITROXOLINE AND RELATED COMPOUNDS CHEMMEDCHEM V. 6 1351 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HNQ A:255;
B:255;
Valid;
Valid;
none;
none;
Ki = 271.8 uM
190.156 C9 H6 N2 O3 c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AI8 2.11 Å EC: 3.4.22.1 CATHEPSIN B IN COMPLEX WITH THE NITROXOLINE HOMO SAPIENS CATHEPSIN B REVERSIBLE INHIBITOR NITROXOLINE 8-HYDROXY-5-NITROQUINOLINE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: NOVEL MECHANISM OF CATHEPSIN B INHIBITION BY ANTIBI NITROXOLINE AND RELATED COMPOUNDS CHEMMEDCHEM V. 6 1351 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AI8 Ki = 271.8 uM HNQ C9 H6 N2 O3 c1cc2c(ccc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AI8 Ki = 271.8 uM HNQ C9 H6 N2 O3 c1cc2c(ccc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AI8 Ki = 271.8 uM HNQ C9 H6 N2 O3 c1cc2c(ccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HNQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HNQ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AI8; Ligand: HNQ; Similar sites found with APoc: 201
This union binding pocket(no: 1) in the query (biounit: 3ai8.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1XTT U5P None
2 3FVQ ATP 1.17188
3 3ABI NAD 1.5625
4 3VX3 ADP 1.6129
5 3D9F FAD 1.95312
6 3D9F N6C 1.95312
7 1LDN NAD 1.95312
8 3KJS NAP 1.95312
9 5U5N NAD 1.95312
10 3H2B SAH 1.97044
11 4NBT NAD 2.08333
12 6GAR FAD 2.34375
13 3GGO ENO 2.34375
14 3GGO NAI 2.34375
15 2AWN ADP 2.34375
16 1E8G FAD 2.34375
17 1E8G FCR 2.34375
18 4EI7 GDP 2.34375
19 3DR4 G4M 2.34375
20 1GUZ NAD 2.34375
21 6AM8 PLT 2.34375
22 1H65 GDP 2.34375
23 2C91 NAP 2.34375
24 4UTW RFW 2.62009
25 1I1N SAH 2.65487
26 6BCB GSP 2.7027
27 6BCA GSP 2.7027
28 5Z2F NAP 2.73438
29 1EZ4 NAD 2.73438
30 4JTA NAP 2.73438
31 4IDN GNP 2.73438
32 6HTO MET 2.73438
33 6HTO 5AD 2.73438
34 1OJ4 ANP 2.73438
35 3UWV 2PG 2.73438
36 3TY3 GGG 2.73438
37 2OHH FMN 2.73438
38 2H21 SAM 2.73438
39 3GE7 AFQ 2.73438
40 2Q6K ADN 2.73438
41 1HYE NAP 2.73438
42 3E5H GNP 2.80899
43 6FA4 GNP 2.89017
44 3CX8 GSP 2.95567
45 1LFD GNP 2.99401
46 2WKQ GTP 3.01205
47 4J4H 1J1 3.125
48 4J4H NAI 3.125
49 5WRJ A3P 3.125
50 4GOX A3P 3.125
51 1H74 ADP 3.125
52 5WRI A3P 3.125
53 2PWY SAH 3.125
54 3VPH NAD 3.125
55 3VPH OXM 3.125
56 2OZE AGS 3.125
57 1MH1 GNP 3.22581
58 1X1R GDP 3.37079
59 2GJ8 ALF GDP 3.48837
60 3G5D 1N1 3.51562
61 1WQ1 GDP 3.51562
62 4B7X NAP 3.51562
63 4D52 GXL 3.51562
64 1Z08 GNP 3.52941
65 5UPK GNP 3.78378
66 4YC7 GNP 3.8674
67 1U1I NAD 3.90625
68 1GZ4 ATP 3.90625
69 1PVN MZP 3.90625
70 4IPE ANP 3.90625
71 4AF0 IMP 3.90625
72 2BP1 NDP 3.90625
73 3OTI TYD 3.90625
74 5GOE GDP 3.90625
75 2FJU GSP 3.93258
76 4CBX ATP 3.93701
77 1VBO MAN 4.02685
78 5WDR GNP 4.09357
79 2GMH FAD 4.29688
80 4IXH IMP 4.29688
81 2A42 ATP 4.29688
82 2VK4 TPP 4.29688
83 1OW3 GDP 4.66321
84 2V2V V12 4.6875
85 5O4J 9KH 4.6875
86 5O4J SAH 4.6875
87 5O4J PJL 4.6875
88 2DM6 NAP 4.6875
89 4D9C PMP 4.6875
90 3MJY IJZ 4.6875
91 3MJY FMN 4.6875
92 2C42 TPP 4.6875
93 2C42 PYR 4.6875
94 1ZPD DPX 4.6875
95 1EXB NDP 4.85437
96 1KMQ GNP 4.8913
97 3DDC GNP 4.90798
98 1XXR MAN 4.96894
99 4XOI GTP 5
100 4JK3 NAD 5.07812
101 6D5M GNP 5.07812
102 6D56 GNP 5.07812
103 6D5L GNP 5.07812
104 6D5J GNP 5.07812
105 6D59 GNP 5.07812
106 6D55 GNP 5.07812
107 6BVM GNP 5.07812
108 6BVJ GNP 5.07812
109 6D5H GNP 5.07812
110 6D5G GNP 5.07812
111 6D5E GNP 5.07812
112 6BVL GNP 5.07812
113 6BVK GNP 5.07812
114 6D5V GNP 5.07812
115 6BVI GNP 5.07812
116 1NVV GNP 5.07812
117 5JCP GDP ALF 5.07812
118 5ZZB ATP 5.14706
119 1VM6 NAD 5.26316
120 3SBD GNP 5.34759
121 1E96 GTP 5.41872
122 5EOB 5QQ 5.46875
123 1QHG ATP 5.46875
124 5XH2 NPO 5.46875
125 1WA5 GTP 5.46875
126 1IBR GNP 5.46875
127 1IHU ADP 5.46875
128 1G6H ADP 5.46875
129 1WF3 GNP 5.85938
130 2CBZ ATP 5.90717
131 2PZE ATP 6.11354
132 6FLZ MMA 6.25
133 3NKS ACJ 6.25
134 4TQK NAG 6.25
135 1NF3 GNP 6.25
136 2IVD ACJ 6.48536
137 1GUA GNP 6.58683
138 4HDO GNP 6.58683
139 3X1Z GNP 6.58683
140 5X40 ACP 6.64062
141 1SVK ALF GDP 6.64062
142 1BH2 GSP 6.64062
143 6GAS FAD 6.64653
144 3RNM FAD 6.89655
145 5HPY GDP 6.89655
146 1QHH ATP 6.95652
147 6DEF GCP 7.03125
148 5AHM IMP 7.03125
149 3WG6 NDP 7.03125
150 1RRC ADP 7.03125
151 6BC0 GSP 7.33333
152 2GUC MAN 7.37705
153 2GUD MAN 7.37705
154 2NUO BGC 7.37705
155 2HYQ MAN MAN 7.37705
156 2NU5 NAG 7.37705
157 2HYR BGC GLC 7.37705
158 1GXU 2HP 7.69231
159 1F5N GNP 7.8125
160 2B8W ALF 5GP 7.8125
161 5H68 AGS 7.8125
162 1FFU CDP 7.97546
163 4RF7 ARG 8.20312
164 4D0N GDP 8.20312
165 2XTZ GSP 8.20312
166 3LXR GDP 8.33333
167 1C1X NAD 8.59375
168 2Z49 AMG 8.98438
169 2Z48 A2G 8.98438
170 5DIF GNP 8.98438
171 5UWI GNP 8.98438
172 3WYF GTP 8.98438
173 5DI9 GNP 8.98438
174 5UWO GNP 8.98438
175 5DHF GNP 8.98438
176 5UWQ GNP 8.98438
177 5UWT GNP 8.98438
178 6CIT GNP 8.98438
179 4HAT GNP 8.98438
180 5UWW GNP 8.98438
181 1A5Z FBP 9.375
182 1RM6 PCD 9.375
183 3AWJ COA 9.375
184 3GJX GTP 9.375
185 1UZD CAP 9.70149
186 1UAD GNP 9.71429
187 3NRZ HPA 9.7561
188 1IR2 CAP 10
189 2VDH CAP 10
190 1RJ9 GCP 10.1562
191 4WZH FMN 10.1562
192 4PPF FLC 11.3281
193 2W58 ADP 11.8812
194 1LQA NDP 13.2812
195 3TWO NDP 14.4531
196 1ZC3 GNP 17.6991
197 3VY6 BGC BGC 17.7305
198 5YU3 NAD 17.9688
199 5YU3 PRO 17.9688
200 5UWU GNP 40
201 2B1N LYS ALA SER VAL GLY 43.0894
202 3H8C NSZ 50
Pocket No.: 2; Query (leader) PDB : 3AI8; Ligand: HNQ; Similar sites found with APoc: 36
This union binding pocket(no: 2) in the query (biounit: 3ai8.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3ZEI AWH 1.5625
2 1HXD BTN 1.5625
3 5O98 NAP 1.95312
4 5UE4 5XQ 2.11864
5 5U8U FAD 2.34375
6 5BSH PRO 2.34375
7 4ZA8 F5C 2.34375
8 4ZA8 FZZ 2.34375
9 4ZA8 4LU 2.34375
10 2Q1W NAD 2.34375
11 1NV8 SAM 2.73438
12 2D3M COA 2.73438
13 1H74 ILE 3.125
14 5T2U NAP 3.22581
15 1OMO NAD 3.51562
16 4ZAD 4LU 3.51562
17 1RM0 D6P 3.90625
18 5KJK SAM 3.90625
19 5KJK 6T1 3.90625
20 1ME8 RVP 3.90625
21 3A7R LAQ 3.90625
22 2XWL CTP 4.03587
23 1OLS TDP 4.5
24 1OZH HE3 5.07812
25 1T57 FMN 5.82524
26 4Z0G 5GP 5.85938
27 5HGZ MLA 6.58436
28 2HQM FAD 7.03125
29 3LU1 NAD 7.42188
30 1FIQ SAL 7.76256
31 3C3N FMN 8.20312
32 1M7G ADX 8.53081
33 4J56 FAD 8.59375
34 4O9S 2RY 9.30233
35 4JDR FAD 9.375
36 3EFS BTN 12.8755
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