-->
Receptor
PDB id Resolution Class Description Source Keywords
2wd7 1.9 Å EC: 1.5.1.33 PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA BRUCEI IN COMPLEX WITH NADP AND DDD00066750 TRYPANOSOMA BRUCEI BRUCEI SHORT-CHAIN DEHYDROGENASE/REDUCTASE DRUG DISCOVERY OXIDORETRYPANOSOMATIDS PTERIDINE REDUCTASE METHOTREXATE RESISTAN
Ref.: ONE SCAFFOLD, THREE BINDING MODES: NOVEL AND SELECT PTERIDINE REDUCTASE 1 INHIBITORS DERIVED FROM FRAGM DISCOVERED BY VIRTUAL SCREENING. J.MED.CHEM. V. 52 4454 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
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(...
VGD A:1269;
B:1269;
C:1269;
D:1269;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 0.007 uM
167.596 C7 H6 Cl N3 c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WD7 1.9 Å EC: 1.5.1.33 PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA BRUCEI IN COMPLEX WITH NADP AND DDD00066750 TRYPANOSOMA BRUCEI BRUCEI SHORT-CHAIN DEHYDROGENASE/REDUCTASE DRUG DISCOVERY OXIDORETRYPANOSOMATIDS PTERIDINE REDUCTASE METHOTREXATE RESISTAN
Ref.: ONE SCAFFOLD, THREE BINDING MODES: NOVEL AND SELECT PTERIDINE REDUCTASE 1 INHIBITORS DERIVED FROM FRAGM DISCOVERED BY VIRTUAL SCREENING. J.MED.CHEM. V. 52 4454 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 2WD7 Ki = 0.007 uM VGD C7 H6 Cl N3 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 2WD7 Ki = 0.007 uM VGD C7 H6 Cl N3 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 2WD7 Ki = 0.007 uM VGD C7 H6 Cl N3 c1cc2c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; 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
Ligand no: 2; Ligand: VGD; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 VGD 1 1
2 ET2 0.511111 0.939394
3 AX7 0.465116 0.875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WD7; Ligand: VGD; Similar sites found with APoc: 136
This union binding pocket(no: 1) in the query (biounit: 2wd7.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZFZ ARG None
2 1F9A ATP None
3 2QBU SAH 0.862069
4 1GV0 NAD 1.1194
5 6GEH FAD 1.17188
6 5J5R IMP 1.49254
7 5J5R 6G1 1.49254
8 2WQP WQP 1.49254
9 1YJQ NAP 1.49254
10 5GM1 SAH 1.86567
11 3FV1 DYH 1.95312
12 6GK6 MYR 2.23881
13 3O9P MHI 2.23881
14 5XWV 8H6 2.61194
15 2PZM UDP 2.61194
16 2PZM NAD 2.61194
17 3TKA SAM 2.61194
18 2V77 PAY 2.98507
19 4OYA 1VE 2.98507
20 4O4K 2PK 2.98507
21 2WN6 NDP 3.35821
22 3A4V PYR 3.35821
23 3A4V NAD 3.35821
24 1Q5H DUD 3.40136
25 4GV8 DUP 3.5503
26 4X60 SFG 3.73134
27 4X60 3XV 3.73134
28 5FJN FAD 3.73134
29 3WBF NAP 3.73134
30 3WBF API 3.73134
31 5FJN BE2 3.73134
32 4WQM FAD 3.73134
33 3D36 ADP 4.09836
34 3FWN ATR 4.10448
35 3GFZ C2E 4.10448
36 2C2A ADP 4.26357
37 4DXD GDP 4.47761
38 5MSO NAP 4.47761
39 2PID YSA 4.47761
40 3FC4 EDO 4.47761
41 5ZEC NAP 4.47761
42 5F7R GLC GLC 4.85075
43 2GMH FAD 4.85075
44 2WYA HMG 4.85075
45 3AKK ADP 4.85075
46 5OJY CIT 5.11811
47 2Q1W NAD 5.22388
48 4PVD NDP 5.22388
49 1IA9 ANP 5.22388
50 1KBJ FMN 5.22388
51 2UUU FAD 5.22388
52 4G6I RS3 5.59701
53 6A8H AHR AHR AHR 5.59701
54 2BIF SIN 5.59701
55 2PHN GDP 5.90551
56 2IID FAD 5.97015
57 2IID PHE 5.97015
58 1RYI FAD 5.97015
59 1RYI GOA 5.97015
60 4CDN FO1 5.97015
61 1CKM GTP 5.97015
62 4OOP DUP 6.0241
63 5KO8 IYR 6.14035
64 5EYP GDP 6.34328
65 2RDT 2RD 6.34328
66 2WAT COA 6.55738
67 2P6W FLC 6.57277
68 2NU8 COA 6.71642
69 4B7X NAP 6.71642
70 1RYD NDP 6.71835
71 3HVJ 705 6.78733
72 2B9W FAD 7.08955
73 1RP0 AHZ 7.08955
74 3RMK BML 7.22892
75 2XTN GTP 7.26496
76 5DUS APR 7.7381
77 4U7W NDP 7.83582
78 4XUC SAM 8.25688
79 4XUC 43G 8.25688
80 3AI7 TPP 8.58209
81 1X1Z BMP 8.73016
82 1V9A SAH 8.78661
83 4NAT 2W5 9.375
84 2QTZ NAP 9.70149
85 2QTZ FAD 9.70149
86 4REP FAD 9.70149
87 4WZH FMN 10.0746
88 1Z4O GL1 10.4072
89 6B2M COA 10.4478
90 2R4J 13P 11.9403
91 2R4J FAD 11.9403
92 4J1Q NDP 11.9403
93 5UAV NDP 11.9403
94 2C29 NAP 13.4328
95 3ZF8 GDP 13.806
96 5H5F SAM 14.1026
97 6GWR FEW 14.5522
98 4D3F NAP 14.9254
99 1XSE NDP 16.4179
100 3HB5 NAP 28.3582
101 3RJ5 NAD 31.4961
102 4J7U NAP 32.0896
103 4J7U YTZ 32.0896
104 1W6U HXC 39.0728
105 4FC7 COA 39.9254
106 4FC7 NAP 39.9254
107 3ZV6 NAD 42.1642
108 4KWI NAP 42.5856
109 4KWI 1TJ 42.5856
110 1NFQ NAI 43.4615
111 5GWT SIN 44.0299
112 5GWT NAD 44.0299
113 1H5Q NAP 44.5283
114 5OJI ISN 45
115 5OJI NAP 45
116 2DTX BMA 45.0758
117 1G0N PHH 45.1493
118 1G0N NDP 45.1493
119 5THQ NDP 45.1493
120 6CI9 NAP 45.1737
121 5B4T NAD 45.3846
122 5B4T 3HR 45.3846
123 5T2U NAP 46.371
124 3NUG NAD 46.5587
125 1VL8 NAP 46.8165
126 2EWM NAD 46.988
127 1ZK4 AC0 47.012
128 1ZK4 NAP 47.012
129 2AE2 NAP 47.3077
130 2AE2 PTO 47.3077
131 3AY6 BGC 47.3881
132 3AY6 NAI 47.3881
133 2WSB NAD 47.6378
134 5FFF NAP 47.8599
135 4NBW NAD 48.6381
136 1GEE NAD 49.4253
Pocket No.: 2; Query (leader) PDB : 2WD7; Ligand: NAP; Similar sites found with APoc: 771
This union binding pocket(no: 2) in the query (biounit: 2wd7.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 5T9F TYR None
2 5T9F NAP None
3 5T9E NAP None
4 5CLO NS8 None
5 1SL6 GAL NDG FUC 1.08696
6 1GV0 NAD 1.1194
7 2WPB ZZI 1.1194
8 4BWL MN9 1.1194
9 5TWB FAD 1.1194
10 4OM8 NAD 1.1194
11 1LDM NAD 1.1194
12 3G5S FAD 1.1194
13 3GU3 SAH 1.1194
14 5XNC MTA 1.49254
15 1ZGA SAH 1.49254
16 5E8J SAH 1.49254
17 3O9Z AKG 1.49254
18 3O9Z NAD 1.49254
19 5HXI FAD 1.49254
20 5HXI 5HN 1.49254
21 5E9W SAH 1.49254
22 5D4V SAH 1.49254
23 3GMB FAD 1.49254
24 1NYT NAP 1.49254
25 5ULP KB1 1.49254
26 4PIV NDP 1.86567
27 3TTM PUT 1.86567
28 2IXB A2G 1.86567
29 6A0S HSE 1.86567
30 6A0S NDP 1.86567
31 2IXB NAD 1.86567
32 2G5C NAD 1.86567
33 5AYV NAP 1.86567
34 5OC1 FAD 1.86567
35 3HAD NAD 1.86567
36 3KO0 TFP 1.9802
37 6FLZ MMA 2.08333
38 1TE2 PGA 2.21239
39 3B1F NAD 2.23881
40 5F5N NAD 2.23881
41 4XB2 NDP 2.23881
42 2JL1 NAP 2.23881
43 2YVJ NAI 2.23881
44 3E1T FAD 2.23881
45 5X68 FAD 2.23881
46 1FUR MLT 2.23881
47 1KYZ SAH 2.23881
48 3WQQ NDP 2.23881
49 3WQQ IB3 2.23881
50 2JJQ SAH 2.23881
51 2CDU ADP 2.23881
52 3I6I NDP 2.23881
53 2WA2 SAM 2.23881
54 3CMC NAD 2.23881
55 4XB2 HSE 2.23881
56 1VKO NAD 2.23881
57 2CDU FAD 2.23881
58 4KP7 NAP 2.23881
59 5JE8 NAD 2.23881
60 2QRK AMP 2.23881
61 4KP7 1UQ 2.23881
62 3NYC IAR 2.23881
63 3NYC FAD 2.23881
64 3A4T SFG 2.23881
65 1V8B NAD 2.23881
66 1JQ3 AAT 2.23881
67 5YU3 NAD 2.23881
68 5YU3 PRO 2.23881
69 3WLE NAD 2.23881
70 4BV6 FAD 2.23881
71 3ORF NAD 2.39044
72 2XVM SAH 2.51256
73 1XXA ARG 2.5641
74 3CBG SAH 2.58621
75 2FR1 NDP 2.61194
76 1ORR NAD 2.61194
77 2YY7 NAD 2.61194
78 4ZVV GN0 2.61194
79 4ZVV NAD 2.61194
80 1WVG APR 2.61194
81 5XWV NDP 2.61194
82 1PL6 NAD 2.61194
83 1V6A TRE 2.61194
84 1PJS NAD 2.61194
85 5XWV 8H6 2.61194
86 2F1K NAP 2.61194
87 4ZGS NAD 2.61194
88 9LDT NAD 2.61194
89 1HYH NAD 2.61194
90 2PZM NAD 2.61194
91 2PZM UDP 2.61194
92 9LDB NAD 2.61194
93 1O6Z NAD 2.61194
94 1E3I CXF 2.61194
95 2O4C NAD 2.61194
96 6CEP NAD 2.61194
97 3GCZ SAM 2.61194
98 4J36 FAD 2.61194
99 6CEP OXM 2.61194
100 2Q7V FAD 2.61194
101 2ZJ1 NAD 2.61194
102 2ZJ1 ARJ 2.61194
103 4J36 1HR 2.61194
104 5Z20 NAI 2.61194
105 5EZ7 FAD 2.61194
106 1U1I NAD 2.61194
107 3RNM FAD 2.61194
108 1GPE FAD 2.61194
109 4D79 ATP 2.61194
110 5KVS NAP 2.61194
111 6C4T NA7 2.61194
112 1PN0 FAD 2.61194
113 3CGD FAD 2.61194
114 3CGD COA 2.61194
115 3CGD NAD 2.61194
116 1HDG NAD 2.61194
117 1PN0 IPH 2.61194
118 3CGB FAD 2.61194
119 3OZ2 FAD 2.61194
120 5JY6 NAD 2.61194
121 1PL6 572 2.61194
122 6F97 FAD 2.61194
123 2VVL FAD 2.61194
124 1GQ2 NAP 2.61194
125 5YAK FMN 2.65152
126 3W9F I3P 2.69231
127 3MB5 SAM 2.7451
128 2DC1 NAD 2.9661
129 4GLL NAD 2.98507
130 1KEW NAD 2.98507
131 1KEW TYD 2.98507
132 1F8G NAD 2.98507
133 5MDH NAD 2.98507
134 4MDH NAD 2.98507
135 1UWK NAD 2.98507
136 1UWK URO 2.98507
137 4G5H NAP 2.98507
138 2DFV NAD 2.98507
139 1UP7 NAD 2.98507
140 4OPC FDA 2.98507
141 4OPC PGT 2.98507
142 3L9W AMP 2.98507
143 4G5H UD7 2.98507
144 3G2O SAM 2.98507
145 5UR0 NAD 2.98507
146 3KB6 NAD 2.98507
147 5H81 NAP 2.98507
148 1X87 NAD 2.98507
149 4C2W ANP 2.98507
150 1LLU NAD 2.98507
151 1OMO NAD 2.98507
152 1H2B NAJ 2.98507
153 3L9W GSH 2.98507
154 3AXB PRO 2.98507
155 1V47 ADX 2.98507
156 3AXB FAD 2.98507
157 2Z3Y F2N 2.98507
158 5N5D SAM 3.09735
159 1J5P NAD 3.16206
160 2VT3 ATP 3.25581
161 4TQG NDP 3.35821
162 1SNY NAP 3.35821
163 3A4V PYR 3.35821
164 3A4V NAD 3.35821
165 2VHW NAI 3.35821
166 2Y6Q I7T 3.35821
167 1J0X NAD 3.35821
168 1I2B USQ 3.35821
169 1I2B UPG 3.35821
170 1I2B NAD 3.35821
171 1MV8 NAD 3.35821
172 5J5Z FAD 3.35821
173 2C7G FAD 3.35821
174 1BXG NAD 3.35821
175 1SW1 PBE 3.35821
176 2Y6Q FAD 3.35821
177 4LHD GLY 3.35821
178 1H9A NAP 3.35821
179 2C7G ODP 3.35821
180 6A3J NAI 3.35821
181 2JHP SAH 3.35821
182 1NVM NAD 3.35821
183 4DPL NAP 3.35821
184 6A3J SOE 3.35821
185 2IF8 ADP 3.35821
186 5EOW FAD 3.35821
187 5I39 FAD 3.35821
188 5U5N NAD 3.35821
189 5Z2F NAP 3.39623
190 1R18 SAH 3.52423
191 3ICS ADP 3.73134
192 3ICT ADP 3.73134
193 5BUK FAD 3.73134
194 5OCM NAP 3.73134
195 2UYQ SAM 3.73134
196 3BAZ NAP 3.73134
197 3EVG SAH 3.73134
198 5BVA FAD 3.73134
199 5MIT FAD 3.73134
200 5MIT NAP 3.73134
201 1E1M NAP 3.73134
202 1E1M FAD 3.73134
203 3C1O NAP 3.73134
204 2P41 SAH 3.73134
205 3H5N ATP 3.73134
206 1CER NAD 3.73134
207 1YQZ FAD 3.73134
208 5K0A FAD 3.73134
209 1REO FAD 3.73134
210 5OCQ CIT 3.73134
211 1YY5 FAD 3.73134
212 1RSG FAD 3.73134
213 3ICS FAD 3.73134
214 3ICR FAD 3.73134
215 3S5W FAD 3.73134
216 1F5V FMN 3.75
217 1E6E FAD 3.90625
218 3DUW SAH 4.03587
219 1BXK NAD 4.10448
220 5YEC ATP 4.10448
221 1LTH NAD 4.10448
222 5NUF NAD 4.10448
223 5NUE NAD 4.10448
224 6G7N DGL 4.10448
225 1P77 ATR 4.10448
226 5LD5 NAD 4.10448
227 4AP3 FAD 4.10448
228 4AP3 NAP 4.10448
229 4RQU NAD 4.10448
230 1R6D NAD 4.10448
231 6C4N NAP 4.10448
232 5X9D 80F 4.10448
233 5WGR FAD 4.10448
234 1V59 NAD 4.10448
235 5YB7 FAD 4.10448
236 1GR0 NAD 4.10448
237 6F7L FAD 4.10448
238 1R6D DAU 4.10448
239 1V59 FAD 4.10448
240 5M67 3D1 4.10448
241 5YB7 ORN 4.10448
242 4JNA FAD 4.10448
243 5M67 ADE 4.10448
244 5M67 NAD 4.10448
245 5XVH NAP 4.10448
246 4EIP FAD 4.10448
247 2HQM FAD 4.10448
248 4MIG G3F 4.10448
249 1GZ4 ATP 4.10448
250 5BRT CH9 4.10448
251 5BRT FAD 4.10448
252 5KZD RCJ 4.10448
253 4NZ6 DGL 4.10448
254 4AGS GSH 4.10448
255 1A99 PUT 4.10448
256 5TS5 FAD 4.10448
257 5CUQ NSC 4.11985
258 1PZG A3D 4.22961
259 4CS9 AMP 4.2328
260 5L4L NAP 4.27632
261 5L4L 7OX 4.27632
262 2FWP ICR 4.37158
263 2GN4 UD1 4.47761
264 2GN4 NDP 4.47761
265 5ZEC NAP 4.47761
266 5MSO NAP 4.47761
267 1N7G NDP 4.47761
268 1N7G GDR 4.47761
269 3WMX NAD 4.47761
270 3VPH NAD 4.47761
271 5KKA 6V0 4.47761
272 3VPH OXM 4.47761
273 6BII NAP 4.47761
274 3T31 DCQ 4.47761
275 3T31 FAD 4.47761
276 3SQP FAD 4.47761
277 5U5G NAP 4.47761
278 2B5W NAP 4.47761
279 1GET NAP 4.47761
280 3FPZ AHZ 4.47761
281 1SC6 NAD 4.47761
282 2RAB NAD 4.47761
283 4BG4 ARG 4.47761
284 2RAB FAD 4.47761
285 5A04 NDP 4.47761
286 5A04 BGC 4.47761
287 4M52 FAD 4.47761
288 4BHL ARG 4.47761
289 1GET FAD 4.47761
290 2FZW NAD 4.47761
291 3QVP FAD 4.47761
292 4JLS 3ZE 4.60526
293 1JNR FAD 4.66667
294 5A1T NAI 4.85075
295 5K4W NAI 4.85075
296 5K4W THR 4.85075
297 3ABI NAD 4.85075
298 5A1T OXM 4.85075
299 1WDK NAD 4.85075
300 2C5A NAD 4.85075
301 2C5A GDC 4.85075
302 4L8V NAP 4.85075
303 6GAS FAD 4.85075
304 4CNK FAD 4.85075
305 1SAY PYR 4.85075
306 5ZI2 NAD 4.85075
307 4Y9D NAI 4.85075
308 3NKS FAD 4.85075
309 4TXI FAD 4.85075
310 2BRY FAD 4.85075
311 5ZI2 ADP 4.85075
312 1MO9 FAD 4.85075
313 1X7D ORN 4.85075
314 4RSL FAD 4.85075
315 3X01 AMP 4.85075
316 1X7D NAD 4.85075
317 3O7W SAM 4.85075
318 5X20 NAD 4.85075
319 2A8X FAD 4.85075
320 3RFV NAI 4.86891
321 3RFV 15L 4.86891
322 1Q0H NDP 4.92611
323 1Q0H FOM 4.92611
324 1LSS NAD 5
325 3QX9 ATP 5.07246
326 5T85 44G 5.11628
327 4PVD NDP 5.22388
328 5IN4 6CK 5.22388
329 5IN4 GDP 5.22388
330 2Q1W NAD 5.22388
331 5IN4 NAP 5.22388
332 5OJL TXP 5.22388
333 2PK3 A2R 5.22388
334 1WMA NDP 5.22388
335 1WMA AB3 5.22388
336 3V1Y NAD 5.22388
337 1HKU NAD 5.22388
338 3NJ4 AFX 5.22388
339 3NJ4 NAD 5.22388
340 6AIN FAD 5.22388
341 5J32 IPM 5.22388
342 4X9M FAD 5.22388
343 3TTN SPD 5.22388
344 1MUU NAD 5.22388
345 2DBZ NAP 5.38922
346 5TCI MLI 5.43478
347 3WV8 ATP 5.50459
348 2FHE GSH 5.55556
349 5Z75 NAD 5.59701
350 4PLG NAI 5.59701
351 4PLG OXM 5.59701
352 2Q1S NAI 5.59701
353 5L95 AMP 5.59701
354 3GFB NAD 5.59701
355 5AOV NAP 5.59701
356 3HQ9 OXL 5.59701
357 2B4R NAD 5.59701
358 3OND NAD 5.59701
359 3OND ADN 5.59701
360 5JJR SAH 5.59701
361 3LAD FAD 5.59701
362 2B4R AES 5.59701
363 3H8V ATP 5.59701
364 5JCA FAD 5.59701
365 5JCA NDP 5.59701
366 2BKA NDP 5.78512
367 5V6F MAN BMA MAN 5.7971
368 4ZRN NAD 5.97015
369 4ZRN UPG 5.97015
370 3KO8 NAD 5.97015
371 1RPN NDP 5.97015
372 1GUZ NAD 5.97015
373 2GZ3 NAP 5.97015
374 5Z21 NAI 5.97015
375 1UDB NAD 5.97015
376 1UDB UFG 5.97015
377 1DKU AP2 5.97015
378 5KOX FAD 5.97015
379 5KOX RFP 5.97015
380 3LZW FAD 5.97015
381 3LZW NAP 5.97015
382 5M90 JIF 5.97015
383 1BW9 NAD 5.97015
384 2QA1 FAD 5.97015
385 1C1X NAD 5.97015
386 2IVD FAD 5.97015
387 1L7E NAI 5.97015
388 5JAQ NAI 5.97015
389 2I3G NAP 5.97015
390 5U8U FAD 5.97015
391 6D6Y SAH 5.97015
392 1LUA NAP 5.97015
393 2IID PHE 5.97015
394 2IID FAD 5.97015
395 1RYI FAD 5.97015
396 1RYI GOA 5.97015
397 4W6Z 8ID 5.97015
398 1ZK7 FAD 5.97015
399 3FSY SCA 6.0241
400 4HXY NDP 6.34328
401 1RKX NAD 6.34328
402 2V6G NAP 6.34328
403 2HK9 ATR 6.34328
404 2CVQ NDP 6.34328
405 1YKJ FAD 6.34328
406 1YKJ PHB 6.34328
407 1GPJ CIT 6.34328
408 4JDR FAD 6.34328
409 4WNP 3RJ 6.34328
410 2DKH FAD 6.34328
411 3H9E NAD 6.34328
412 1RM0 D6P 6.34328
413 5HSA FAS 6.34328
414 2DKH 3HB 6.34328
415 1RM0 NAI 6.34328
416 5G3U FDA 6.34328
417 5G3U ITW 6.34328
418 2RGJ FAD 6.34328
419 2HK9 NAP 6.34328
420 1WP4 NDP 6.34328
421 5CAE COA 6.38978
422 5CAE SIN 6.38978
423 2AJH MET 6.63265
424 1B8U NAD 6.68693
425 1B8U OAA 6.68693
426 3LU1 NAD 6.71642
427 5MLR GRQ 6.71642
428 5MLR NAP 6.71642
429 1SB8 NAD 6.71642
430 1SB8 UD2 6.71642
431 1ZQ9 SAM 6.71642
432 1X14 NAD 6.71642
433 1U8X NAD 6.71642
434 4PLT NAI 6.71642
435 4CJX NAP 6.71642
436 4PLT OXM 6.71642
437 6FHO FAD 6.71642
438 4OOE FOM 6.71642
439 4OOE NDP 6.71642
440 2NU8 COA 6.71642
441 5N0J FAD 6.71642
442 3OJO NAD 6.71642
443 3R75 PYR 6.71642
444 4IV9 FAD 6.71642
445 4D04 NAP 6.71642
446 4D04 FAD 6.71642
447 3KLJ FAD 6.75325
448 3HVJ 705 6.78733
449 3JWH SAH 6.91244
450 1OC2 TDX 7.08955
451 1OC2 NAD 7.08955
452 3AB1 FAD 7.08955
453 1KYQ NAD 7.08955
454 1EZ4 NAD 7.08955
455 3OA2 NAD 7.08955
456 1RM4 NDP 7.08955
457 1GTE FAD 7.08955
458 5VN0 FAD 7.08955
459 1DJN ADP 7.08955
460 2DT5 NAD 7.109
461 2CUL FAD 7.32759
462 4JK3 NAD 7.33591
463 4J4H 1J1 7.33591
464 4J4H NAI 7.33591
465 1T26 GBD 7.46269
466 1T26 NAI 7.46269
467 2A92 NAI 7.46269
468 3UOY FAD 7.46269
469 3UOY NAP 7.46269
470 5ERG SAM 7.46269
471 3TWO NDP 7.46269
472 5TUF TDC 7.46269
473 1U3U NAD 7.46269
474 1U3U BNF 7.46269
475 5TUF FAD 7.46269
476 4U7W NDP 7.83582
477 2HJR APR 7.83582
478 1TZD ADP 7.83582
479 1LDN NAD 7.83582
480 1UXG NAD 7.83582
481 1UXG FUM 7.83582
482 4MOP 2H5 7.83582
483 1XHC FAD 7.83582
484 1KJ8 GAR 7.83582
485 2JB2 FAD 7.83582
486 2JB2 PHE 7.83582
487 5Y1G NAD 7.92683
488 5Y1G AKB 7.92683
489 5ODQ FAD 8.15217
490 2D2I NAP 8.1579
491 1EBF NAD 8.20895
492 4XUC SAM 8.25688
493 4XUC 43G 8.25688
494 1D7O TCL 8.58209
495 1D7O NAD 8.58209
496 5BJX NAD 8.58209
497 5BJX UDP 8.58209
498 5DF1 58X 8.58209
499 5DF1 NAP 8.58209
500 5MZI FYK 8.58209
501 5MZI FAD 8.58209
502 1H82 GZZ 8.58209
503 1H82 FAD 8.58209
504 2JHF NAD 8.58209
505 5Y77 FAD 8.58209
506 3LKZ SFG 8.58209
507 5KMS NAD 8.58209
508 1DCP HBI 8.65385
509 1DQN IMU 8.69565
510 1Z45 NAD 8.95522
511 2X6T NAP 8.95522
512 1GY8 NAD 8.95522
513 1EQ2 NAP 8.95522
514 2YG3 FAD 8.95522
515 1CF2 NAP 8.95522
516 4YSX FAD 8.97436
517 3B1J NAD 9.14454
518 3B20 NAD 9.14454
519 6BWL NAD 9.32836
520 4EUE NAI 9.32836
521 1RJW ETF 9.32836
522 1V35 NAI 9.32836
523 4KOA NDP 9.32836
524 2PV7 NAD 9.32836
525 4NTC FAD 9.32836
526 1D1T NAD 9.32836
527 1VM6 NAD 9.64912
528 1EK6 UPG 9.70149
529 1EK6 NAI 9.70149
530 3CIF NAD 9.70149
531 3CIF G3H 9.70149
532 6AA8 NAD 9.93377
533 2GAG NAD 10
534 6DNT NAD 10.0746
535 4E13 NAD 10.0746
536 4GKV NAD 10.0746
537 1E5Q NDP 10.0746
538 5TOW NAI 10.0746
539 5TOW ADN 10.0746
540 5ZZ6 NAD 10.0962
541 5ZZ6 ADP 10.0962
542 5X2N ALA 10.1382
543 1A5Z NAD 10.3448
544 3AD8 NAD 10.3448
545 5N6C NAD 10.4478
546 1SOW NAD 10.4478
547 6GAR FAD 10.4478
548 4XQC 13D 10.4478
549 4XQC NAD 10.4478
550 4YRY FAD 10.4478
551 5GSN NAP 10.4478
552 5GSN FAD 10.4478
553 2BMB PMM 10.4478
554 2GCG NDP 10.4478
555 4YRY NAD 10.4478
556 3EJ0 11X 10.7143
557 1Y1P NMN AMP PO4 10.8209
558 5J60 FAD 10.8209
559 1O0S NAI 10.8209
560 4NEC SAH 10.8209
561 1TI7 NAP 11.194
562 2VUT NAD 11.194
563 5YRJ BGC GLC 11.2676
564 1MFI FHC 11.4035
565 5GT9 NAP 11.4068
566 4M1U A2G MBG 11.4286
567 4R1S NAP 11.5672
568 6EL3 NAP 11.5672
569 4J1Q NDP 11.9403
570 2EXX NAP 11.9403
571 1FP1 SAH 11.9403
572 5UAV TFB 11.9403
573 5UAV NDP 11.9403
574 2R4J 13P 11.9403
575 2R4J FAD 11.9403
576 3A06 NDP 12.6866
577 3A06 FOM 12.6866
578 4E5N NAD 12.6866
579 1GAD NAD 12.6866
580 2VYN NAD 12.6866
581 1NM5 NAD 12.8079
582 4K5S PM0 13.0597
583 3AYI HCI 13.0597
584 3AYI FAD 13.0597
585 4K5S FAD 13.0597
586 2C29 NAP 13.4328
587 2C29 DQH 13.4328
588 2GSD NAD 13.4328
589 1HYE NAP 13.4328
590 4Z0H NAD 13.806
591 2HMT NAI 13.8889
592 6C4M NAP 14.1791
593 5DN9 NAD 14.1791
594 1HDR NAD 14.3443
595 1E7S NAP 14.5522
596 3GGO NAI 14.5522
597 3GGO ENO 14.5522
598 2NAD NAD 14.5522
599 1DLJ NAI 14.5522
600 1DLJ UGA 14.5522
601 4D3F NAP 14.9254
602 1DSS NAD 14.9254
603 2OOR NAD 14.9425
604 1VL0 NAI 15.0685
605 4K26 NDP 15.2985
606 4K26 SFF 15.2985
607 4XYB NDP 15.2985
608 5G4L NDP 15.6716
609 3CH6 311 15.6716
610 3CH6 NAP 15.6716
611 3QV1 NAD 15.8537
612 3O26 NDP 16.0448
613 5O98 NAP 16.0448
614 1XSE NDP 16.4179
615 5L53 NAP 16.4179
616 5L4S NAP 16.4179
617 5L4S 6KX 16.4179
618 5WP5 SAH 16.4179
619 2F5Z FAD 17.1875
620 2IZ1 ATR 17.5373
621 4O1M NAD 18.2836
622 1GZ6 NAI 19.0299
623 5OOH NAP 19.4175
624 5OOH 9ZZ 19.4175
625 1FK8 NAD 19.4553
626 2VTD LKM 20.5224
627 4ZU3 4SD 20.7048
628 3KIF GDL 20.7547
629 2DKN NAI 20.7843
630 5WQP NAP 20.9402
631 5WQP NCA 20.9402
632 4YAC NAI 21.2687
633 5EES NAP 21.8623
634 5I7S E9P 22.0149
635 5I7S NAD 22.0149
636 3KIH GDL 23.7113
637 3WXB NDP 25.3731
638 2Q46 NAP 25.6917
639 4ITU NAI 26.4925
640 4ITU 1HS 26.4925
641 3TN7 NJP 27.2374
642 1A27 NAP 28.3582
643 3HB5 NAP 28.3582
644 4YAG NAI 29.4776
645 1N5D NDP 29.4776
646 1ZBQ NAD 30.597
647 5TC4 NAD 30.597
648 4Q9N NAI 31.3433
649 3RJ5 NAD 31.4961
650 2BD0 NAP 31.9672
651 1OAA OAA 32.0463
652 1Z6Z NAP 32.0896
653 4J7U YTZ 32.0896
654 4J7U NAP 32.0896
655 2GDZ NAD 34.8315
656 4OHU 2TK 37.0242
657 4OHU NAD 37.0242
658 1W8D NAP 37.7483
659 1W73 NAP 37.7483
660 1W6U NAP 39.0728
661 2BGM NAJ 39.2086
662 4OSP NAP 39.924
663 4FC7 COA 39.9254
664 4FC7 NAP 39.9254
665 3OIG NAD 40.6015
666 1XG5 NAP 40.6716
667 2PD4 NAD 40.6716
668 2PD4 DCN 40.6716
669 4O0L NDP 40.7273
670 4D42 W0I 41.0448
671 4D42 NAP 41.0448
672 3GEG NAD 41.2955
673 1JA9 NDP 41.6058
674 1NNU NAD 41.6667
675 1NNU TCT 41.6667
676 2B4Q NAP 41.791
677 5CG1 NAD BBN 41.791
678 5YSS NAD 41.7969
679 1U7T TDT 42.1456
680 1E3W NAD 42.1456
681 1U7T NAD 42.1456
682 3ZV6 4HB 42.1642
683 3ZV6 NAD 42.1642
684 3RKR NAP 42.1642
685 1E6W NAD 42.3077
686 4KWI NAP 42.5856
687 4KWI 1TJ 42.5856
688 3VZS NAP 42.8016
689 3VZS CAA 42.8016
690 5Z2L NDP 42.8571
691 3O03 NAP 42.9104
692 3V1U NAD 42.9104
693 1BDB NAD 42.9104
694 2RH4 EMO 42.9104
695 1QG6 NAD 42.9119
696 1QG6 TCL 42.9119
697 1IY8 NAD 43.0712
698 6F9Q NAD 43.2836
699 4RF2 NAP 43.2836
700 3U4C NDP 43.2836
701 2JAH NDP 43.3198
702 1NFQ NAI 43.4615
703 2Q2V NAD 43.5294
704 5OVL NAP 43.6567
705 5EJ2 NAD 43.6567
706 2WYV NAD 43.6782
707 1HDC CBO 43.7008
708 2JAP NDP 43.7247
709 3ICC NAP 43.9216
710 3OJF NDP 43.9689
711 3OJF IMJ 43.9689
712 5GWT NAD 44.0299
713 5GWT SIN 44.0299
714 3SJU NDP 44.0299
715 1UZN NAP 44.1296
716 1X1T NAD 44.2308
717 5WUW NAP 44.403
718 5O42 NAD 44.5255
719 5O42 9JW 44.5255
720 5O42 BGC 44.5255
721 1H5Q NAP 44.5283
722 3A28 NAD 44.5736
723 2ZAT NAP 44.6154
724 3QWI NAP 44.7761
725 3QWI CUE 44.7761
726 4FN4 NAD 44.8819
727 5OJI NAP 45
728 5OJI ISN 45
729 2DTX BMA 45.0758
730 1G0N PHH 45.1493
731 1G0N NDP 45.1493
732 5THQ NDP 45.1493
733 6CI9 NAP 45.1737
734 5B4T 3HR 45.3846
735 5B4T NAD 45.3846
736 5EPO NAP 45.4198
737 4ZA2 NAD 45.4545
738 5OVK NDP 45.7031
739 1AE1 NAP 45.8955
740 5FEU NAP 45.8955
741 1YXM ADE 45.8955
742 3AFN NAP 46.124
743 1ZEM NAD 46.1832
744 1O5I NAD 46.1847
745 1XHL NDP 46.2687
746 5T2U NAP 46.371
747 3NUG NAD 46.5587
748 1UAY ADN 46.6942
749 1VL8 NAP 46.8165
750 2EWM NAD 46.988
751 1ZK4 NAP 47.012
752 1ZK4 AC0 47.012
753 4URF NAD 47.1774
754 2AE2 NAP 47.3077
755 2AE2 PTO 47.3077
756 3AY6 NAI 47.3881
757 3AY6 BGC 47.3881
758 2CFC NAD 47.6
759 2WSB NAD 47.6378
760 5FFF NAP 47.8599
761 5FFF 5XC 47.8599
762 1XKQ NDP 48.1343
763 1PR9 NAP 48.3607
764 3D3W NAP 48.3607
765 4NBW NAD 48.6381
766 4QED NAP 48.7903
767 3OID NDP 48.8372
768 4NBT NAD 49.1667
769 2AG5 NAD 49.187
770 1GEE NAD 49.4253
771 4NBU NAI 49.6
Pocket No.: 3; Query (leader) PDB : 2WD7; Ligand: NAP; Similar sites found with APoc: 73
This union binding pocket(no: 3) in the query (biounit: 2wd7.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 3QDL FMN None
2 1PS9 FAD 1.1194
3 1YJQ NAP 1.49254
4 5TEF GTG 1.86567
5 4DSG UDP 1.86567
6 4DSG FAD 1.86567
7 2D7I UDP 1.86567
8 4UYF 73B 1.94805
9 1D4D FAD 2.23881
10 2YVF FAD 2.23881
11 2YVF NAD 2.23881
12 5O9F NAD 2.23881
13 5O9F 9ON 2.23881
14 6F3M NAD 2.23881
15 6F3N NAD 2.23881
16 6F3N ADN 2.23881
17 1XCL SAH 2.55319
18 2VVM FAD 2.61194
19 4B63 ORN 2.61194
20 4B63 NAP 2.61194
21 4B63 FAD 2.61194
22 5MBX FAD 2.61194
23 5MBX SP5 2.61194
24 4RDH AMP 2.61194
25 1P4V GLY 2.98507
26 6FDF SAH 2.98507
27 3A16 PXO 2.98507
28 3CTY FAD 2.98507
29 5ZW3 SAH 3.11111
30 4NYT PC 3.22581
31 4DFU QUE 3.35821
32 4Z4P SAH 3.61446
33 4KFU ACP 3.73134
34 2E5V FAD 3.73134
35 5FJN FAD 3.73134
36 5FJN BE2 3.73134
37 3GGF GVD 3.73134
38 5UAO FAD 3.73134
39 6AR9 3L4 4.10448
40 5JCM FAD 4.10448
41 5JCM NAD 4.10448
42 5JCM ISD 4.10448
43 4ZCC NAI 4.10448
44 4ZCC FAD 4.10448
45 2ZXI FAD 4.47761
46 5GVR LMR 4.70085
47 3K7M FAD 4.85075
48 4CNK MEU 4.85075
49 2GMH FAD 4.85075
50 1EJ0 SAM 5
51 4FWE FAD 5.15075
52 1QO8 FAD 5.22388
53 3ZNN FAD 5.22388
54 3ZNN 4WL 5.22388
55 3X0V FAD 5.22388
56 3KP6 SAL 5.29801
57 3WGT FAD 5.97015
58 3WGT QSC 5.97015
59 2XVE FAD 6.34328
60 2CDC XYP 6.34328
61 2CDC XYS 6.34328
62 2CDC NAP 6.34328
63 4GUT FAD 6.45161
64 4GUS FAD 6.45161
65 4HSU FAD 6.45161
66 4YMH SAH 6.66667
67 1RP0 AHZ 7.08955
68 5XHA FRU 7.46269
69 1LDN OXM 7.83582
70 4BJZ P3A 9.32836
71 4BJZ FAD 9.32836
72 5GSN MMZ 10.4478
73 1C3V NDP 12.6531
Pocket No.: 4; Query (leader) PDB : 2WD7; Ligand: VGD; Similar sites found with APoc: 49
This union binding pocket(no: 4) in the query (biounit: 2wd7.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 5T9E NAP None
2 1OLM VTQ 1.49254
3 5YLY FAD 1.86567
4 5OC1 FAD 1.86567
5 1ICP FMN 2.23881
6 6GFK SAH 2.39044
7 1PFY MSP 2.61194
8 5KVS NAP 2.61194
9 4I5I NAD 2.61194
10 2VBU CDP 2.94118
11 1AL8 FMN 2.98507
12 5I39 FAD 3.35821
13 4TQG NDP 3.35821
14 5OCM NAP 3.73134
15 3QXV MTX 3.96825
16 4MIG G3F 4.10448
17 1VYP TNF 4.10448
18 4HKP TKW 4.10448
19 4HKP 16B 4.10448
20 1PZG A3D 4.22961
21 1EM6 NBG 4.2503
22 4MG7 27H 4.31373
23 3FPZ AHZ 4.47761
24 4NU0 AP5 4.60829
25 2QZX IVA VAL VAL STA ALA STA 4.85075
26 4MKF AP5 5.06912
27 1S3G AP5 5.06912
28 5XDT GDP 5.51948
29 2BIF BOG 5.59701
30 3B1M KRC 5.59701
31 1OLS TDP 6.34328
32 3ATY FMN 6.34328
33 2Y5D NAP 6.71642
34 3ABA FLI 6.71642
35 2P3B 3TL 7.07071
36 1IYK MIM 7.08955
37 3AB1 FAD 7.08955
38 1LJ8 NAD 7.08955
39 1M2W NAD 7.08955
40 4A0S NAP 7.83582
41 2J9D ADP 8.40336
42 4IOK ADP 8.58209
43 3LF0 ATP 8.77193
44 6GMR F4K 9.27835
45 2Y6O 1N1 9.32836
46 4XQC 13D 10.4478
47 3ZS9 ADP ALF 14.9254
48 5L4S 6KX 16.4179
49 5L4S NAP 16.4179
Pocket No.: 5; Query (leader) PDB : 2WD7; Ligand: NAP; Similar sites found with APoc: 13
This union binding pocket(no: 5) in the query (biounit: 2wd7.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4FBL SPD 1.86567
2 5O2N FLC 1.86567
3 4AVV GHE 2.45098
4 4AVV CD 2.45098
5 4RF7 ARG 2.61194
6 5LXB 7A9 2.61194
7 4AML GYU 3.50877
8 3E3U NVC 3.5533
9 1FUT 2GP 4.71698
10 1MO9 KPC 4.85075
11 4P83 U5P 7.69231
12 4CJN