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Receptor
PDB id Resolution Class Description Source Keywords
3JQ9 2.3 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA BRUCEI IN TERNARY COMPLEX WITH COFACTOR (NADP+)A ND INHIBITOR 2-AMINO-6-(1,3-BENZODIOXOL-5-YL)-4-OXO-4,7- DI HYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE (AX1) TRYPANOSOMA BRUCEI PTERIDINE REDUCTASE PTR1 TRYPANOSOMA BRUCEI SHORT CHAIN DEHYDROGENASE INHIBITOR OXIDOREDUCTASE
Ref.: STRUCTURE-BASED DESIGN OF PTERIDINE REDUCTASE INHIBITORS TARGETING AFRICAN SLEEPING SICKNESS AND THE LEISHMANIASES. J.MED.CHEM. V. 53 221 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AX1 A:270;
B:270;
C:270;
D:270;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 0.4 uM
295.253 C14 H9 N5 O3 c1cc2...
NAP A:269;
B:269;
C:269;
D:269;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3JQ9 2.3 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA BRUCEI IN TERNARY COMPLEX WITH COFACTOR (NADP+)A ND INHIBITOR 2-AMINO-6-(1,3-BENZODIOXOL-5-YL)-4-OXO-4,7- DI HYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE (AX1) TRYPANOSOMA BRUCEI PTERIDINE REDUCTASE PTR1 TRYPANOSOMA BRUCEI SHORT CHAIN DEHYDROGENASE INHIBITOR OXIDOREDUCTASE
Ref.: STRUCTURE-BASED DESIGN OF PTERIDINE REDUCTASE INHIBITORS TARGETING AFRICAN SLEEPING SICKNESS AND THE LEISHMANIASES. J.MED.CHEM. V. 53 221 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3JQ9 Ki = 0.4 uM AX1 C14 H9 N5 O3 c1cc2c(cc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3JQ9 Ki = 0.4 uM AX1 C14 H9 N5 O3 c1cc2c(cc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3JQ9 Ki = 0.4 uM AX1 C14 H9 N5 O3 c1cc2c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AX1; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 AX1 1 1
2 DX7 0.591549 0.810345
3 DX8 0.581081 0.836066
4 JU2 0.430556 0.698413
Ligand no: 2; Ligand: NAP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3JQ9; Ligand: AX1; Similar sites found with APoc: 52
This union binding pocket(no: 1) in the query (biounit: 3jq9.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4DK7 0KS 2.42915
2 1H74 ADP 2.43056
3 2Y88 2ER 2.86885
4 5I60 67W 3.125
5 2I6A 5I5 3.81944
6 1FC4 AKB PLP 3.81944
7 3F8D FAD 4.16667
8 4PIV 2W4 4.39394
9 2QZT PLM 4.5045
10 1ZPD DPX 4.51389
11 4Z24 FAD 5.90278
12 5T8U LPA 6.25
13 6FYZ EBE 6.25
14 2YNM PMR 6.25
15 2Y7G AAE 7.80142
16 5TBM 79A 7.82609
17 5XWV 8H6 7.98611
18 5XWV NDP 7.98611
19 3AI7 TPP 7.98611
20 2Q1W NAD 12.5
21 5O4J SAH 14.9635
22 5O4J 9KH 14.9635
23 3CH6 NAP 15.035
24 3CH6 311 15.035
25 4K26 SFF 15.2174
26 1GXS DKA 17.7215
27 1XSE NDP 21.6949
28 3HB5 NAP 26.7361
29 3HB5 E2B 26.7361
30 1A27 EST 26.7361
31 5GWT SIN 34.1727
32 1W6U HXC 39.0728
33 3ZV6 NAD 39.8577
34 3ZV6 4HB 39.8577
35 4OSP 2V4 40.3042
36 1U7T TDT 42.1456
37 4KWI 1TJ 43.7262
38 4KWI NAP 43.7262
39 3VZS CAA 44.358
40 3AI3 SOL 44.4867
41 5EPO TUD 45.4198
42 2RH4 EMO 45.8484
43 6CI9 NAP 45.9459
44 2AE2 PTO 46.9231
45 3AY6 NAI 47.2119
46 3AY6 BGC 47.2119
47 1ZK4 AC0 47.4104
48 1ZK4 NAP 47.4104
49 2WSB NAD 47.6378
50 5FFF NAP 47.8599
51 5FFF 5XC 47.8599
52 1GEE NAD 49.4253
Pocket No.: 2; Query (leader) PDB : 3JQ9; Ligand: AX1; Similar sites found with APoc: 37
This union binding pocket(no: 2) in the query (biounit: 3jq9.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2O4J VD4 2.08333
2 4OYA 1VE 2.43056
3 2V5X V5X 2.77778
4 5LW0 AR6 3.4632
5 2XCG XCG 3.47222
6 5TS5 FAD 3.81944
7 1NV8 SAM 3.87324
8 1NV8 MEQ 3.87324
9 2FR1 NDP 4.16667
10 4PIV NDP 4.39394
11 4G6I RS3 5.20833
12 2C29 DQH 5.90278
13 2C29 NAP 5.90278
14 1SB8 UD2 6.25
15 1SB8 NAD 6.25
16 2ZXI FAD 6.94444
17 5DUS APR 7.7381
18 4K26 NDP 15.2174
19 3RJ5 NAD 31.4961
20 1OAA OAA 32.0463
21 5GWT NAD 34.1727
22 4FC7 NAP 38.6282
23 4FC7 COA 38.6282
24 1NFQ NAI 43.4615
25 4ITU NAI 43.8662
26 1G0N NDP 44.1696
27 3VZS NAP 44.358
28 5OJI NAP 45
29 5OJI ISN 45
30 5B4T NAD 45.3846
31 5B4T 3HR 45.3846
32 2DTX BMA 45.8333
33 6CI9 F3V 45.9459
34 3NUG NAD 46.5587
35 2AE2 NAP 46.9231
36 2CFC KPC 47.6
37 4NBW NAD 48.6381
Pocket No.: 3; Query (leader) PDB : 3JQ9; Ligand: AX1; Similar sites found with APoc: 20
This union binding pocket(no: 3) in the query (biounit: 3jq9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 6F5W KG1 0.694444
2 4QRH 0O2 0.952381
3 3PJU C2E 2.00803
4 4ZE0 VOR 2.08333
5 5JE8 NAD 2.08333
6 1MV8 NAD 3.125
7 3LJU IP9 3.47222
8 3ATY FMN 3.47222
9 4OKZ 3E9 3.47222
10 2D4V NAD 3.81944
11 3QXV MTX 3.96825
12 3FC4 EDO 4.16667
13 4IMG NGF 4.51389
14 1L1Q 9DA 4.83871
15 1IA9 ANP 5
16 1XKD NAP 5.20833
17 1U7Z PMT 5.30973
18 3GDH MGP 7.88382
19 1SOW NAD 8.53659
20 1X1T NAD 44.2308
Pocket No.: 4; Query (leader) PDB : 3JQ9; Ligand: AX1; Similar sites found with APoc: 12
This union binding pocket(no: 4) in the query (biounit: 3jq9.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5JGA 6KC 1.38889
2 3KFC 61X 2.37154
3 5FMD NYT 2.77778
4 4K38 SAM 2.77778
5 6BQC LOP 3.125
6 3GD4 NAD 4.86111
7 4NMC 2OP 7.98611
8 4NMC FAD 7.98611
9 5W8E SXZ 8.1448
10 5W8E ADE 8.1448
11 4ITU 1HS 43.8662
12 3QWI CUE 44.4444
Pocket No.: 5; Query (leader) PDB : 3JQ9; Ligand: NAP; Similar sites found with APoc: 755
This union binding pocket(no: 5) in the query (biounit: 3jq9.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4BWL MN9 1.04167
2 2WPB ZZI 1.04167
3 5TWB FAD 1.04167
4 4XUC 43G 1.37615
5 4XUC SAM 1.37615
6 1ZGA SAH 1.38889
7 2IXB A2G 1.38889
8 5E9W SAH 1.38889
9 5E8J SAH 1.38889
10 2IXB NAD 1.38889
11 5D4V SAH 1.49254
12 5ULP KB1 1.49254
13 6A0S NDP 1.73611
14 6A0S HSE 1.73611
15 5OC1 FAD 1.73611
16 4DSG UDP 1.73611
17 4DSG FAD 1.73611
18 2G5C NAD 1.77936
19 3B1F NAD 2.08333
20 5F5N NAD 2.08333
21 4XB2 NDP 2.08333
22 6FLZ MMA 2.08333
23 1HYH NAD 2.08333
24 3T31 DCQ 2.08333
25 3T31 FAD 2.08333
26 2YVJ NAI 2.08333
27 3E1T FAD 2.08333
28 3WQQ IB3 2.08333
29 3WQQ NDP 2.08333
30 3I6I NDP 2.08333
31 2O4C NAD 2.08333
32 1KYZ SAH 2.08333
33 4KP7 NAP 2.08333
34 1FUR MLT 2.08333
35 2CDU FAD 2.08333
36 4KP7 1UQ 2.08333
37 3CMC NAD 2.08333
38 1VKO NAD 2.08333
39 2CDU ADP 2.08333
40 4XB2 HSE 2.08333
41 3NYC IAR 2.08333
42 3NYC FAD 2.08333
43 3WLE NAD 2.08333
44 5YU3 PRO 2.08333
45 5YU3 NAD 2.08333
46 5JE8 NAD 2.08333
47 2YVF NAD 2.08333
48 2YVF FAD 2.08333
49 2JL1 NAP 2.09059
50 3A4T SFG 2.18978
51 5I39 FAD 2.20588
52 4KFU ACP 2.35849
53 2YY7 NAD 2.43056
54 1WVG APR 2.43056
55 4ZVV GN0 2.43056
56 4ZVV NAD 2.43056
57 1V6A TRE 2.43056
58 1PJS NAD 2.43056
59 1O6Z NAD 2.43056
60 9LDT NAD 2.43056
61 1E3I CXF 2.43056
62 9LDB NAD 2.43056
63 2Q7V FAD 2.43056
64 2ZJ1 NAD 2.43056
65 2ZJ1 ARJ 2.43056
66 6CEP NAD 2.43056
67 1GPE FAD 2.43056
68 6CEP OXM 2.43056
69 1U1I NAD 2.43056
70 5CAE COA 2.43056
71 4OOE FOM 2.43056
72 3RNM FAD 2.43056
73 5EZ7 FAD 2.43056
74 3CGD NAD 2.43056
75 3CGD COA 2.43056
76 3B1J NAD 2.43056
77 5HXI 5HN 2.43056
78 5HXI FAD 2.43056
79 4OOE NDP 2.43056
80 5CAE SIN 2.43056
81 1PN0 FAD 2.43056
82 3OZ2 FAD 2.43056
83 3CGB FAD 2.43056
84 3CGD FAD 2.43056
85 1PN0 IPH 2.43056
86 1GQ2 NAP 2.43056
87 3GMB FAD 2.43056
88 6F97 FAD 2.43056
89 4DPL NAP 2.43056
90 2VVL FAD 2.43056
91 3B20 NAD 2.43056
92 2F1K NAP 2.50896
93 2XVM SAH 2.51256
94 5Z21 NAI 2.51397
95 4D79 ATP 2.53623
96 1XXA ARG 2.5641
97 3CBG SAH 2.58621
98 3MB5 SAM 2.7451
99 4GLL NAD 2.77778
100 1KEW NAD 2.77778
101 1KEW TYD 2.77778
102 1F8G NAD 2.77778
103 1UWK NAD 2.77778
104 1UWK URO 2.77778
105 4OPC PGT 2.77778
106 4OPC FDA 2.77778
107 1UP7 NAD 2.77778
108 2DFV NAD 2.77778
109 3L9W AMP 2.77778
110 1X87 NAD 2.77778
111 1LLU NAD 2.77778
112 5H81 NAP 2.77778
113 1OMO NAD 2.77778
114 1H2B NAJ 2.77778
115 3L9W GSH 2.77778
116 2Z3Y F2N 2.77778
117 6FDF SAH 2.77778
118 4TQG NDP 2.78638
119 4C2W ANP 2.86738
120 2DC1 NAD 2.9661
121 5X68 FAD 3.06905
122 5N5D SAM 3.09735
123 5ZW3 SAH 3.11111
124 3C1O NAP 3.11526
125 3A4V PYR 3.125
126 3A4V NAD 3.125
127 2VHW NAI 3.125
128 4LHD GLY 3.125
129 2C7G FAD 3.125
130 2C7G ODP 3.125
131 1H9A NAP 3.125
132 1MV8 NAD 3.125
133 1NVM NAD 3.125
134 2JHP SAH 3.125
135 5MPT SAH 3.125
136 4DFU QUE 3.125
137 1BXG NAD 3.125
138 5EOW FAD 3.125
139 1J5P NAD 3.16206
140 1I2B UPG 3.21782
141 1I2B NAD 3.21782
142 1I2B USQ 3.21782
143 4NYT PC 3.22581
144 2VT3 ATP 3.25581
145 4CNK FAD 3.32481
146 1PL6 NAD 3.47222
147 3ICS ADP 3.47222
148 3ICT ADP 3.47222
149 5BUK FAD 3.47222
150 5BVA FAD 3.47222
151 5OCM NAP 3.47222
152 1E1M NAP 3.47222
153 1E1M FAD 3.47222
154 2P41 SAH 3.47222
155 3H5N ATP 3.47222
156 1PL6 572 3.47222
157 1CER NAD 3.47222
158 1REO FAD 3.47222
159 5K0A FAD 3.47222
160 1YY5 FAD 3.47222
161 1RSG FAD 3.47222
162 3ICR FAD 3.47222
163 3ICS FAD 3.47222
164 5FJN FAD 3.47222
165 5FJN BE2 3.47222
166 2E5V FAD 3.47222
167 4Z4P SAH 3.61446
168 3EVG SAH 3.63636
169 1BXK NAD 3.81944
170 5YEC ATP 3.81944
171 1LTH NAD 3.81944
172 5NUF NAD 3.81944
173 4AP3 NAP 3.81944
174 4AP3 FAD 3.81944
175 6G7N DGL 3.81944
176 5NUE NAD 3.81944
177 5LD5 NAD 3.81944
178 5X9D 80F 3.81944
179 1GR0 NAD 3.81944
180 1R6D NAD 3.81944
181 1V59 NAD 3.81944
182 4RQU NAD 3.81944
183 1V59 FAD 3.81944
184 5J5Z FAD 3.81944
185 1R6D DAU 3.81944
186 1A99 PUT 3.81944
187 2HQM FAD 3.81944
188 4OM8 NAD 3.81944
189 1GZ4 ATP 3.81944
190 4MIG G3F 3.81944
191 5TS5 FAD 3.81944
192 5JCM NAD 3.81944
193 5JCM FAD 3.81944
194 5JCM ISD 3.81944
195 3UCL NAP 3.81944
196 5BRT CH9 3.81944
197 5BRT FAD 3.81944
198 1E6E FAD 3.90625
199 6GAS FAD 3.92749
200 1R18 SAH 3.96476
201 3DUW SAH 4.03587
202 1P77 ATR 4.04412
203 6AR9 3L4 4.04412
204 2W68 SIA GAL BGC 4.10256
205 5CUQ NSC 4.11985
206 5ZEC NAP 4.16667
207 5MSO NAP 4.16667
208 1N7G NDP 4.16667
209 1N7G GDR 4.16667
210 2FR1 NDP 4.16667
211 3VPH NAD 4.16667
212 6BII NAP 4.16667
213 5KKA 6V0 4.16667
214 3VPH OXM 4.16667
215 3KB6 NAD 4.16667
216 1GET NAP 4.16667
217 2B5W NAP 4.16667
218 3SQP FAD 4.16667
219 3FPZ AHZ 4.16667
220 5Z20 NAI 4.16667
221 6C4N NAP 4.16667
222 2RAB FAD 4.16667
223 5U5G NAP 4.16667
224 1SC6 NAD 4.16667
225 2RAB NAD 4.16667
226 4M52 FAD 4.16667
227 2A8X FAD 4.16667
228 5A04 BGC 4.16667
229 1GET FAD 4.16667
230 5A04 NDP 4.16667
231 5JVB 2PO 4.28571
232 2FWP ICR 4.37158
233 4PIV NDP 4.39394
234 5A1T NAI 4.51389
235 3ABI NAD 4.51389
236 5A1T OXM 4.51389
237 3TTM PUT 4.51389
238 2GZ3 NAP 4.51389
239 6AIN FAD 4.51389
240 2C5A NAD 4.51389
241 2C5A GDC 4.51389
242 1WDK NAD 4.51389
243 4L8V NAP 4.51389
244 1SAY PYR 4.51389
245 4Y9D NAI 4.51389
246 3NKS FAD 4.51389
247 4TXI FAD 4.51389
248 2BRY FAD 4.51389
249 5ZI2 NAD 4.51389
250 1MO9 KPC 4.51389
251 1MO9 FAD 4.51389
252 1LDM NAD 4.51389
253 4RSL FAD 4.51389
254 5VN0 FAD 4.51389
255 3O7W SAM 4.51389
256 5ZI2 ADP 4.51389
257 1JNR FAD 4.66667
258 5GVR LMR 4.70085
259 4PVD NDP 4.86111
260 5OJL TXP 4.86111
261 3V1Y NAD 4.86111
262 3NJ4 NAD 4.86111
263 3NJ4 AFX 4.86111
264 3LZW FAD 4.86111
265 3LZW NAP 4.86111
266 1J0X NAD 4.86111
267 1HKU NAD 4.86111
268 3TTN SPD 4.86111
269 1MUU NAD 4.86111
270 2JB2 PHE 4.86111
271 2JB2 FAD 4.86111
272 4BV6 FAD 4.86111
273 2NU8 COA 4.86111
274 3X0V FAD 4.86111
275 3RFV NAI 4.86891
276 3RFV 15L 4.86891
277 1H82 GZZ 4.87288
278 1H82 FAD 4.87288
279 1WMA NDP 5.07246
280 1WMA AB3 5.07246
281 3QX9 ATP 5.07246
282 1TL2 NDG 5.08475
283 5T85 44G 5.11628
284 5K4W NAI 5.20833
285 1GV0 NAD 5.20833
286 5K4W THR 5.20833
287 5AOV NAP 5.20833
288 3HQ9 OXL 5.20833
289 5JJR SAH 5.20833
290 2B4R NAD 5.20833
291 1YQZ FAD 5.20833
292 4PLG NAI 5.20833
293 4PLG OXM 5.20833
294 5JCA NDP 5.20833
295 5JCA FAD 5.20833
296 3LAD FAD 5.20833
297 2B4R AES 5.20833
298 5IN4 6CK 5.21978
299 5IN4 GDP 5.21978
300 5IN4 NAP 5.21978
301 2YG3 FAD 5.29801
302 5L95 AMP 5.37634
303 4PLT NAI 5.43807
304 4PLT OXM 5.43807
305 3WV8 ATP 5.50459
306 3KO8 NAD 5.55556
307 1GUZ NAD 5.55556
308 5KOX FAD 5.55556
309 5KOX RFP 5.55556
310 1UDB NAD 5.55556
311 1UDB UFG 5.55556
312 2QA1 FAD 5.55556
313 5WGR FAD 5.55556
314 6F7L FAD 5.55556
315 1BW9 NAD 5.55556
316 2IVD FAD 5.55556
317 2I3G NAP 5.55556
318 1L7E NAI 5.55556
319 1X7D ORN 5.55556
320 2IID PHE 5.55556
321 2IID FAD 5.55556
322 5U8U FAD 5.55556
323 5JAQ NAI 5.55556
324 3G5S FAD 5.55556
325 1C1X NAD 5.55556
326 1X7D NAD 5.55556
327 1RYI FAD 5.55556
328 1RYI GOA 5.55556
329 4W6Z 8ID 5.55556
330 1LUA NAP 5.57491
331 1RM4 NDP 5.63798
332 4CJX NAP 5.64263
333 4KOA NDP 5.70571
334 1LSS NAD 5.71429
335 1XHC FAD 5.72207
336 2BKA NDP 5.78512
337 5V6F MAN BMA MAN 5.7971
338 4XQC 13D 5.89474
339 4XQC NAD 5.89474
340 1RKX NAD 5.90278
341 4HXY NDP 5.90278
342 2V6G NAP 5.90278
343 2C29 NAP 5.90278
344 2C29 DQH 5.90278
345 1WP4 NDP 5.90278
346 1YKJ FAD 5.90278
347 1YKJ PHB 5.90278
348 2CVQ NDP 5.90278
349 1RM0 D6P 5.90278
350 2QRK AMP 5.90278
351 1RM0 NAI 5.90278
352 3H9E NAD 5.90278
353 2RGJ FAD 5.90278
354 1V8B NAD 5.90278
355 2XVE FAD 5.90278
356 3G2O SAM 6.02007
357 3FSY SCA 6.0241
358 3FIU POP 6.0241
359 2JHF NAD 6.14973
360 2WA2 SAM 6.15942
361 3LU1 NAD 6.25
362 4ZGS NAD 6.25
363 5MLR NAP 6.25
364 1SB8 NAD 6.25
365 5MLR GRQ 6.25
366 1SB8 UD2 6.25
367 1X14 NAD 6.25
368 2DKH FAD 6.25
369 5HSA FAS 6.25
370 6FHO FAD 6.25
371 2DKH 3HB 6.25
372 3OND ADN 6.25
373 3OND NAD 6.25
374 1Q0H FOM 6.25
375 1Q0H NDP 6.25
376 4IV9 FAD 6.25
377 3O9Z AKG 6.25
378 3O9Z NAD 6.25
379 5G3U FDA 6.25
380 5G3U ITW 6.25
381 4D04 NAP 6.25
382 4D04 FAD 6.25
383 5N0J FAD 6.25
384 1PZG A3D 6.25
385 3OJO NAD 6.25
386 1ZQ9 SAM 6.31579
387 3JWH SAH 6.45161
388 3AB1 FAD 6.59722
389 3AXB FAD 6.59722
390 5GSN NAP 6.59722
391 5GSN FAD 6.59722
392 1JQ3 AAT 6.59722
393 1OC2 NAD 6.59722
394 1OC2 TDX 6.59722
395 3AXB PRO 6.59722
396 1GTE FAD 6.59722
397 1EZ4 NAD 6.59722
398 1DJN ADP 6.59722
399 5T9F TYR 6.64207
400 5T9F NAP 6.64207
401 5T9E NAP 6.64207
402 1B8U NAD 6.68693
403 1B8U OAA 6.68693
404 1KYQ NAD 6.93431
405 4ZRN NAD 6.94444
406 1RPN NDP 6.94444
407 2HJR APR 6.94444
408 2PK3 A2R 6.94444
409 1T26 NAI 6.94444
410 1T26 GBD 6.94444
411 4ZRN UPG 6.94444
412 3UOY NAP 6.94444
413 3UOY FAD 6.94444
414 2A92 NAI 6.94444
415 5MIT FAD 6.94444
416 5MIT NAP 6.94444
417 5ERG SAM 6.94444
418 5M67 NAD 6.94444
419 5M67 3D1 6.94444
420 5M67 ADE 6.94444
421 3TWO NDP 6.94444
422 2DT5 NAD 7.109
423 2DBZ NAP 7.18563
424 1LDN NAD 7.29167
425 5XNC MTA 7.29167
426 5YB7 FAD 7.29167
427 5YB7 ORN 7.29167
428 5XVH NAP 7.29167
429 4JNA FAD 7.29167
430 5KVS NAP 7.29167
431 3S5W FAD 7.29167
432 1UXG NAD 7.29167
433 1UXG FUM 7.29167
434 4MOP 2H5 7.29167
435 1KJ8 GAR 7.29167
436 2CUL FAD 7.32759
437 4JK3 NAD 7.33591
438 4J4H 1J1 7.33591
439 4J4H NAI 7.33591
440 1TZD ADP 7.63636
441 4J1Q NDP 7.63889
442 4EUE NAI 7.63889
443 5UR0 NAD 7.63889
444 1EBF NAD 7.63889
445 6A3J NAI 7.63889
446 2GKS ADP 7.63889
447 4P83 U5P 7.69231
448 2FHE GSH 7.87037
449 4NEC SAH 7.95455
450 4U7W NDP 7.98611
451 1D7O TCL 7.98611
452 1D7O NAD 7.98611
453 5XWV NDP 7.98611
454 5XWV 8H6 7.98611
455 5DF1 NAP 7.98611
456 5DF1 58X 7.98611
457 5MZI FAD 7.98611
458 5MZI FYK 7.98611
459 3ITJ CIT 7.98611
460 3BAZ NAP 7.98611
461 5Y77 FAD 7.98611
462 5KMS NAD 7.98611
463 3A16 PXO 7.98611
464 3GCZ SAM 8.15603
465 2D2I NAP 8.1579
466 3KLJ FAD 8.31169
467 1Z45 NAD 8.33333
468 1GY8 NAD 8.33333
469 1EQ2 NAP 8.33333
470 5BJX NAD 8.33333
471 5BJX UDP 8.33333
472 1U8X NAD 8.33333
473 4NTC FAD 8.33333
474 1CF2 NAP 8.33333
475 1SOW NAD 8.53659
476 1DCP HBI 8.65385
477 6BWL NAD 8.68056
478 1RJW ETF 8.68056
479 1V35 NAI 8.68056
480 2PV7 NAD 8.68056
481 1RP0 AHZ 8.68056
482 4BJZ P3A 8.68056
483 4BJZ FAD 8.68056
484 1EK6 UPG 9.02778
485 1EK6 NAI 9.02778
486 2UYQ SAM 9.02778
487 3OA2 NAD 9.02778
488 5JY6 NAD 9.02778
489 4F4S EFO 9.21053
490 6DNT NAD 9.375
491 5MDH NAD 9.375
492 3H8V ATP 9.375
493 4MDH NAD 9.375
494 4GKV NAD 9.375
495 1E5Q NDP 9.375
496 5TOW ADN 9.375
497 5TOW NAI 9.375
498 4E13 NAD 9.54064
499 1VM6 NAD 9.64912
500 2GN4 UD1 9.72222
501 2GN4 NDP 9.72222
502 5N6C NAD 9.72222
503 6GAR FAD 9.72222
504 3CIF NAD 9.72222
505 3CIF G3H 9.72222
506 4YRY FAD 9.72222
507 2BMB PMM 9.72222
508 3ORF NAD 9.96016
509 2GAG NAD 10
510 1ORR NAD 10.0694
511 5J60 FAD 10.0694
512 1TI7 NAP 10.0694
513 2VUT NAD 10.0694
514 5ZZ6 ADP 10.0962
515 5ZZ6 NAD 10.0962
516 1A5Z NAD 10.3448
517 3AD8 NAD 10.3448
518 4X9M FAD 10.4167
519 5J32 IPM 10.4167
520 3EJ0 11X 10.7143
521 4R1S NAP 10.7639
522 6EL3 NAP 10.7639
523 4YSX FAD 10.8974
524 2Q1S NAI 11.1111
525 3GFB NAD 11.1111
526 1FP1 SAH 11.1111
527 5UAV TFB 11.1111
528 5UAV NDP 11.1111
529 2R4J 13P 11.1111
530 2R4J FAD 11.1111
531 5YRJ BGC GLC 11.2676
532 1NM5 NAD 11.33
533 5GT9 NAP 11.4068
534 5Y1G NAD 11.4583
535 5Y1G AKB 11.4583
536 4G5H NAP 11.4583
537 6AA8 NAD 11.4583
538 4G5H UD7 11.4583
539 2IZ1 ATR 11.4583
540 5TUF TDC 11.4583
541 5TUF FAD 11.4583
542 1Y1P NMN AMP PO4 11.8056
543 3A06 NDP 11.8056
544 2PZM UDP 11.8056
545 2PZM NAD 11.8056
546 3A06 FOM 11.8056
547 1GAD NAD 11.8056
548 4E5N NAD 11.8056
549 3WMX NAD 12.1528
550 2EXX NAP 12.1528
551 4K5S PM0 12.1528
552 3AYI HCI 12.1528
553 3AYI FAD 12.1528
554 5ODQ FAD 12.1528
555 4K5S FAD 12.1528
556 1C3V NDP 12.2449
557 5VX5 FUC GAL NAG GAL BGC 12.3457
558 2Q1W NAD 12.5
559 2GSD NAD 12.5
560 4JDR FAD 12.8472
561 4Z0H NAD 12.8472
562 3LKZ SFG 12.8472
563 4EIP FAD 12.8472
564 3R75 PYR 12.8472
565 2X6T NAP 13.1944
566 2HK9 ATR 13.1944
567 6C4M NAP 13.1944
568 5DN9 NAD 13.1944
569 2OOR NAD 13.2184
570 1E7S NAP 13.5417
571 2Y6Q I7T 13.5417
572 2NAD NAD 13.5417
573 1DLJ UGA 13.5417
574 1DLJ NAI 13.5417
575 2Y6Q FAD 13.5417
576 4D3F NAP 13.8889
577 1DSS NAD 13.8889
578 2VYN NAD 13.8889
579 2HMT NAI 13.8889
580 4XYB NDP 14.2361
581 1HDR NAD 14.3443
582 5Z75 NAD 14.5833
583 3O26 NDP 14.9306
584 3CH6 NAP 15.035
585 3CH6 311 15.035
586 4K26 NDP 15.2174
587 4K26 SFF 15.2174
588 5L53 NAP 15.2778
589 1VL0 NAI 15.2778
590 5L4S 6KX 15.2778
591 5L4S NAP 15.2778
592 5WP5 SAH 15.2778
593 1MFI FHC 15.7895
594 3QV1 NAD 15.8537
595 5O98 NAP 17.0139
596 4O1M NAD 17.0139
597 2F5Z FAD 17.1875
598 5L4L NAP 17.7083
599 1GZ6 NAI 17.7083
600 5L4L 7OX 17.7083
601 2FKA BEF 17.8295
602 1SNY NAP 17.9775
603 2JJQ SAH 18.0556
604 5TCI MLI 18.4028
605 4J36 FAD 18.75
606 4J36 1HR 18.75
607 2VTD LKM 19.0972
608 5OOH 9ZZ 19.4175
609 5OOH NAP 19.4175
610 3GGO ENO 19.4444
611 3GGO NAI 19.4444
612 1FK8 NAD 19.4553
613 4ZU3 4SD 20.7048
614 3KIF GDL 20.7547
615 2DKN NAI 20.7843
616 5WQP NAP 20.9402
617 5WQP NCA 20.9402
618 4YAC NAI 21.2121
619 5I7S NAD 21.3768
620 5I7S E9P 21.3768
621 1XSE NDP 21.6949
622 5EES NAP 21.8623
623 5G4L NDP 22.028
624 2Q46 NAP 25.6917
625 1A27 NAP 26.7361
626 3HB5 NAP 26.7361
627 4YAG NAI 27.4306
628 1N5D NDP 27.7778
629 4Q9N NAI 28.1879
630 5TC4 NAD 28.4722
631 1ZBQ NAD 29.5139
632 4J7U YTZ 29.8611
633 4J7U NAP 29.8611
634 3RJ5 NAD 31.4961
635 2BD0 NAP 31.9672
636 1OAA OAA 32.0463
637 5GWT NAD 34.1727
638 5GWT SIN 34.1727
639 3TN7 NJP 35.0195
640 2GDZ NAD 35.9551
641 1Z6Z NAP 36.5248
642 1W8D NAP 37.7483
643 1W73 NAP 37.7483
644 4FC7 NAP 38.6282
645 4FC7 COA 38.6282
646 4D42 W0I 39.0071
647 4D42 NAP 39.0071
648 1W6U NAP 39.0728
649 2BGM NAJ 39.2086
650 2PD4 DCN 39.6364
651 2PD4 NAD 39.6364
652 3ZV6 4HB 39.8577
653 3ZV6 NAD 39.8577
654 3V1U NAD 39.9306
655 4OSP NAP 40.3042
656 3OIG NAD 40.6015
657 5OVL NAP 40.625
658 5EJ2 NAD 40.625
659 4O0L NDP 40.7273
660 3GEG NAD 41.2955
661 1BDB NAD 41.5162
662 1JA9 NDP 41.6058
663 1NNU NAD 41.6667
664 1NNU TCT 41.6667
665 3WXB NDP 41.9355
666 1U7T TDT 42.1456
667 1U7T NAD 42.1456
668 1E3W NAD 42.1456
669 3RKR NAP 42.3664
670 5YSS NAD 42.5781
671 6F9Q NAD 42.6471
672 1E6W NAD 42.6923
673 5Z2L NDP 42.8571
674 1QG6 NAD 42.9119
675 1QG6 TCL 42.9119
676 5CG1 NAD BBN 43.4028
677 4OHU 2TK 43.4028
678 4OHU NAD 43.4028
679 1NFQ NAI 43.4615
680 2Q2V NAD 43.5294
681 2WYV NAD 43.6782
682 1HDC CBO 43.7008
683 2JAH NDP 43.7247
684 4KWI NAP 43.7262
685 4KWI 1TJ 43.7262
686 1IY8 NAD 43.8202
687 4ITU NAI 43.8662
688 4ITU 1HS 43.8662
689 3OJF NDP 43.9689
690 3OJF IMJ 43.9689
691 1YXM ADE 44.0972
692 2JAP NDP 44.1296
693 1UZN NAP 44.1296
694 1G0N NDP 44.1696
695 1G0N PHH 44.1696
696 1X1T NAD 44.2308
697 3ICC NAP 44.3137
698 3VZS NAP 44.358
699 3VZS CAA 44.358
700 3QWI NAP 44.4444
701 3QWI CUE 44.4444
702 3A28 NAD 44.5736
703 4FN4 NAD 44.8819
704 5OJI NAP 45
705 5OJI ISN 45
706 1AE1 NAP 45.0549
707 5O42 BGC 45.2555
708 5O42 9JW 45.2555
709 5O42 NAD 45.2555
710 2ZAT NAP 45.3846
711 5B4T 3HR 45.3846
712 5B4T NAD 45.3846
713 5EPO NAP 45.4198
714 4ZA2 NAD 45.4545
715 1XG5 NAP 45.5197
716 4RF2 NAP 45.5882
717 5WUW NAP 45.6446
718 5OVK NDP 45.7031
719 2DTX BMA 45.8333
720 2RH4 EMO 45.8484
721 6CI9 NAP 45.9459
722 3AFN NAP 46.124
723 1ZEM NAD 46.1832
724 3NUG NAD 46.5587
725 1UAY ADN 46.6942
726 5T2U NAP 46.7742
727 1VL8 NAP 46.8165
728 3O03 NAP 46.875
729 2AE2 NAP 46.9231
730 2AE2 PTO 46.9231
731 2EWM NAD 46.988
732 4URF NAD 47.1774
733 4URF 1PS 47.1774
734 3AY6 NAI 47.2119
735 3AY6 BGC 47.2119
736 1O5I NAD 47.3896
737 1ZK4 NAP 47.4104
738 1ZK4 AC0 47.4104
739 1H5Q NAP 47.5472
740 2CFC NAD 47.6
741 2WSB NAD 47.6378
742 1XKQ NDP 47.8571
743 5FFF NAP 47.8599
744 5FFF 5XC 47.8599
745 2B4Q NAP 48.1884
746 1PR9 NAP 48.3607
747 3D3W NAP 48.3607
748 3U4C NDP 48.3986
749 4NBW NAD 48.6381
750 4QED NAP 48.7903
751 3OID NDP 48.8372
752 4NBT NAD 49.1667
753 2AG5 NAD 49.187
754 1GEE NAD 49.4253
755 5FEU NAP 49.6528
756 4NBU NAI 50
Pocket No.: 6; Query (leader) PDB : 3JQ9; Ligand: NAP; Similar sites found with APoc: 61
This union binding pocket(no: 6) in the query (biounit: 3jq9.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 1OGX EQU None
2 3GU3 SAH 1.05634
3 1NYT NAP 1.47601
4 2D7I UDP 1.73611
5 5AYV NAP 1.73611
6 2QZZ EMF 1.73611
7 2QZZ NAP 1.73611
8 5CGE 51F 1.80505
9 3KO0 TFP 1.9802
10 4AGS GSH 2.08333
11 3HVJ 705 2.26244
12 1KEV NDP 2.43056
13 1HDG NAD 2.43056
14 4AVV GHE 2.45098
15 4AVV CD 2.45098
16 2P3V SRT 2.73438
17 3SUC ATP 2.77778
18 1BGV GLU 2.77778
19 2X1L ADN 2.77778
20 5YRG BGC GLC 2.8169
21 5U5N NAD 3.22581
22 1SW1 PBE 3.27273
23 6FS8 E4Z 3.41463
24 5YAK FMN 3.47222
25 2W5Z SAH 3.64583
26 1T10 F6P 3.81944
27 5KZD RCJ 3.81944
28 4NZ6 DGL 3.81944
29 5FA5 MTA 3.81944
30 4CS9 AMP 4.2328
31 1FUT 2GP 4.71698
32 1P31 EPU 4.86111
33 4UCI SAM 4.86111
34 3JU6 ARG 4.86111
35 1EJ0 SAM 5
36 1DKU AP2 5.55556
37 5M90 JIF 5.55556
38 6D6Y SAH 5.55556
39 5AHO TLA 5.55556
40 5AB1 BCD TA5 HP6 MAN 5.55556
41 5THZ SAH 5.55556
42 2ZX2 RAM 5.64103
43 1GPJ CIT 5.90278
44 1NSA BEN 5.90278
45 1F8F NAD 5.92992
46 6C4T NA7 6.25
47 1O0S NAI 6.59722
48 1I36 NAP 6.81818
49 1LSH PLD 6.94444
50 1OMZ UD2 7.50853
51 3RGG AIR 7.54717
52 5N2I NAP 7.63889
53 2XYQ SAH 8.19672
54 1YS4 NAP 10.0694
55 1P19 IMP 10.8597
56 5YRM BGC GLC 11.2676
57 4M1U A2G MBG 11.4286
58 1HYE NAP 12.5
59 2HK9 NAP 13.1944
60 1FMB HYB 15.3846
61 3KIH GDL 23.7113
Pocket No.: 7; Query (leader) PDB : 3JQ9; Ligand: NAP; Similar sites found with APoc: 14
This union binding pocket(no: 7) in the query (biounit: 3jq9.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 3QDL FMN None
2 6A5K SAM 2.08333
3 4RF7 ARG 2.43056
4 1RL4 BL5 2.65957
5 4BHL ARG 3.125
6 5Z2F NAP 3.39623
7 5OUH L0B 3.90244
8 1APZ ASP 4.96454
9 4BG4 ARG 5.20833
10 3EZ2 ADP 6.03015
11 5ZQS XYP 6.25
12 1LDN OXM 7.29167
13 2GCG NDP 9.72222
14 5X2N ALA 10.1382
Pocket No.: 8; Query (leader) PDB : 3JQ9; Ligand: NAP; Similar sites found with APoc: 10
This union binding pocket(no: 8) in the query (biounit: 3jq9.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 2W8Q SIN 1.73611
2 4R2I ANP 2.38095
3 4DFB KAN 3.125
4 2PT9 2MH 3.81944
5 2I7C AAT 3.88693
6 3GLC R5P 5.55556
7 4WNP 3RJ 5.92335
8 2AJH MET 6.63265
9 5LWY OLB 8.41121
10 5XHA FRU 11.1111
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