Receptor
PDB id Resolution Class Description Source Keywords
4CLR 1.75 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA BRUCEI IN TERNARY COMPLEX WITH COFACTOR AND I NHIBITOR TRYPANOSOMA BRUCEI BRUCEI OXIDOREDUCTASE SHORT-CHAIN DEHYDROGENASE/REDUCTASE
Ref.: STRUCTURE-BASED DESIGN AND SYNTHESIS OF ANTIPARASIT PYRROLOPYRIMIDINES TARGETING PTERIDINE REDUCTASE 1. J.MED.CHEM. V. 57 6479 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FDB B:1270;
A:1270;
C:1270;
D:1270;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 7.3 uM
164.165 C7 H8 N4 O Cc1c[...
NAP C:1269;
B:1269;
D:1269;
A:1269;
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
4CLR 1.75 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA BRUCEI IN TERNARY COMPLEX WITH COFACTOR AND I NHIBITOR TRYPANOSOMA BRUCEI BRUCEI OXIDOREDUCTASE SHORT-CHAIN DEHYDROGENASE/REDUCTASE
Ref.: STRUCTURE-BASED DESIGN AND SYNTHESIS OF ANTIPARASIT PYRROLOPYRIMIDINES TARGETING PTERIDINE REDUCTASE 1. J.MED.CHEM. V. 57 6479 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4CLR Ki = 7.3 uM FDB C7 H8 N4 O Cc1c[nH]c2....
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 4CLR Ki = 7.3 uM FDB C7 H8 N4 O Cc1c[nH]c2....
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 4CLR Ki = 7.3 uM FDB C7 H8 N4 O Cc1c[nH]c2....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FDB; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 FDB 1 1
2 PRF 0.52 0.857143
3 Q0K 0.508772 0.934783
4 PQ0 0.5 0.954545
5 2KA 0.490566 0.857143
6 DX6 0.419355 0.857143
Ligand no: 2; Ligand: NAP; Similar ligands found: 127
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 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CLR; Ligand: FDB; Similar sites found: 9
This union binding pocket(no: 1) in the query (biounit: 4clr.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MN3 ACE PHE ALA TYR M3L SER NH2 0.006444 0.43441 None
2 2VL8 UDP 0.02508 0.40337 2.08333
3 4G1V FAD 0.02668 0.40831 5.20833
4 2I7N ACO 0.04157 0.40028 5.55556
5 1R2Q GNP 0.02297 0.41193 7.05882
6 2V77 PAY 0.01067 0.40348 7.98611
7 2PZM UDP 0.00998 0.44991 11.8056
8 2PZM NAD 0.00998 0.44991 11.8056
9 1XSE NDP 0.002325 0.46069 21.6949
Pocket No.: 2; Query (leader) PDB : 4CLR; Ligand: NAP; Similar sites found: 350
This union binding pocket(no: 2) in the query (biounit: 4clr.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QDL FMN 0.007794 0.40303 None
2 4BWL MN9 0.004861 0.45521 1.04167
3 2WPB ZZI 0.01345 0.42805 1.04167
4 4XUC SAM 0.002441 0.4133 1.37615
5 4XUC 43G 0.002441 0.4133 1.37615
6 5E8J SAH 0.01419 0.41056 1.38889
7 5ULP KB1 0.005877 0.40248 1.49254
8 2G5C NAD 0.001045 0.41657 1.77936
9 5F5N NAD 0.00008894 0.4689 2.08333
10 1KYZ SAH 0.003177 0.43369 2.08333
11 2O4C NAD 0.0007683 0.42878 2.08333
12 3E1T FAD 0.001824 0.42818 2.08333
13 5JE8 NAD 0.001227 0.42708 2.08333
14 1HYH NAD 0.0004374 0.42643 2.08333
15 4XB2 HSE 0.00125 0.42201 2.08333
16 4XB2 NDP 0.0003496 0.42163 2.08333
17 3CMC NAD 0.007263 0.41895 2.08333
18 2CDU FAD 0.002924 0.41259 2.08333
19 4KP7 NAP 0.006549 0.40928 2.08333
20 4KP7 1UQ 0.005728 0.40813 2.08333
21 3B1F NAD 0.009817 0.40209 2.08333
22 3A4T SFG 0.006498 0.40639 2.18978
23 2YY7 NAD 0.000001507 0.53286 2.43056
24 1U1I NAD 0.0005834 0.43753 2.43056
25 5CAE COA 0.002894 0.41507 2.43056
26 1O6Z NAD 0.0008186 0.4111 2.43056
27 3B20 NAD 0.004978 0.40543 2.43056
28 3CGD NAD 0.02036 0.40526 2.43056
29 3CGD FAD 0.02036 0.40526 2.43056
30 3CGD COA 0.02036 0.40526 2.43056
31 1GQ2 NAP 0.003492 0.40078 2.43056
32 2F1K NAP 0.0003311 0.4464 2.50896
33 2XVM SAH 0.0229 0.4005 2.51256
34 4D79 ATP 0.007965 0.41192 2.53623
35 3W9F I3P 0.02958 0.425 2.69231
36 4GLL NAD 0.0000001152 0.57786 2.77778
37 1UWK NAD 0.001475 0.43385 2.77778
38 1UWK URO 0.001475 0.43385 2.77778
39 4OPC FDA 0.008413 0.4293 2.77778
40 4OPC PGT 0.009811 0.4293 2.77778
41 2DFV NAD 0.0006933 0.42431 2.77778
42 1X87 NAD 0.002852 0.4184 2.77778
43 1KEW TYD 0.000006063 0.41717 2.77778
44 3L9W AMP 0.0008898 0.41449 2.77778
45 1KEW NAD 0.000006291 0.41413 2.77778
46 5H81 NAP 0.004861 0.41175 2.77778
47 1F8G NAD 0.005435 0.40969 2.77778
48 1OMO NAD 0.003967 0.40946 2.77778
49 3L9W GSH 0.002887 0.40393 2.77778
50 1UP7 NAD 0.00175 0.40268 2.77778
51 2Z3Y F2N 0.009022 0.40015 2.77778
52 4TQG NDP 0.00000006004 0.58219 2.78638
53 2DC1 NAD 0.0007248 0.42984 2.9661
54 3A4V NAD 0.0000006235 0.49733 3.125
55 3A4V PYR 0.0000006235 0.49733 3.125
56 1MV8 NAD 0.002028 0.41537 3.125
57 1NVM NAD 0.00166 0.40479 3.125
58 2IF8 ADP 0.03682 0.40468 3.125
59 4DFU QUE 0.03633 0.40107 3.125
60 1I2B NAD 0.004677 0.44859 3.21782
61 1I2B UPG 0.004677 0.44859 3.21782
62 1I2B USQ 0.004677 0.44859 3.21782
63 4NYT PC 0.00484 0.40861 3.22581
64 2VT3 ATP 0.000939 0.47224 3.25581
65 1SW1 PBE 0.02391 0.41647 3.27273
66 4CNK FAD 0.001724 0.4239 3.32481
67 3ICT ADP 0.00198 0.45634 3.47222
68 1CER NAD 0.0008933 0.42941 3.47222
69 5BUK FAD 0.001821 0.42919 3.47222
70 1PL6 572 0.001308 0.42126 3.47222
71 1PL6 NAD 0.0002383 0.41715 3.47222
72 4TTB FMN 0.008051 0.4151 3.47222
73 3GGF GVD 0.02134 0.40548 3.47222
74 4Z4P SAH 0.0124 0.40982 3.61446
75 3EVG SAH 0.003236 0.42956 3.63636
76 1F5V FMN 0.01366 0.40133 3.75
77 1BXK NAD 0.0000004979 0.54722 3.81944
78 1V59 NAD 0.005059 0.43632 3.81944
79 5LD5 NAD 0.001562 0.42928 3.81944
80 4RQU NAD 0.0009556 0.42223 3.81944
81 2HQM FAD 0.006408 0.40523 3.81944
82 4MIG G3F 0.009368 0.40373 3.81944
83 1E6E FAD 0.002304 0.41665 3.90625
84 1P77 ATR 0.01094 0.4328 4.04412
85 2FR1 NDP 0.0000001634 0.54347 4.16667
86 5MSO NAP 0.0000005601 0.53538 4.16667
87 3VPH NAD 0.0001181 0.46309 4.16667
88 3VPH OXM 0.0002623 0.45241 4.16667
89 3KB6 NAD 0.0008386 0.42739 4.16667
90 5KKA 6V0 0.000317 0.42641 4.16667
91 5U5G NAP 0.001584 0.41387 4.16667
92 1GET NAP 0.0147 0.40707 4.16667
93 1SC6 NAD 0.003073 0.40692 4.16667
94 2FZW NAD 0.008339 0.40154 4.16667
95 4PIV NDP 0.00000009708 0.55824 4.39394
96 1WDK NAD 0.0008919 0.43941 4.51389
97 2GZ3 NAP 0.001525 0.43604 4.51389
98 3ABI NAD 0.0003294 0.43525 4.51389
99 2C5A GDC 0.0000002824 0.435 4.51389
100 2C5A NAD 0.0000002824 0.435 4.51389
101 4L8V NAP 0.0007975 0.42671 4.51389
102 3X01 AMP 0.03354 0.4086 4.51389
103 3O7W SAM 0.01568 0.40845 4.51389
104 1JNR FAD 0.01774 0.40632 4.66667
105 5GVR LMR 0.04293 0.40239 4.70085
106 4PVD NDP 0.0000001525 0.57787 4.86111
107 3V1Y NAD 0.0004475 0.44124 4.86111
108 1J0X NAD 0.001088 0.43721 4.86111
109 3NJ4 AFX 0.01225 0.42806 4.86111
110 3NJ4 NAD 0.013 0.42689 4.86111
111 1MUU NAD 0.005366 0.40134 4.86111
112 3TTN SPD 0.04482 0.40037 4.86111
113 4BV6 FAD 0.008107 0.40019 4.86111
114 3RFV NAI 0.0032 0.42995 4.86891
115 3RFV 15L 0.007888 0.41211 4.86891
116 1WMA NDP 0.000002079 0.44874 5.07246
117 1WMA AB3 0.000002079 0.44874 5.07246
118 2B4R NAD 0.0007607 0.42895 5.20833
119 5JJR SAH 0.006569 0.4157 5.20833
120 2B4R AES 0.00194 0.41194 5.20833
121 1YQZ FAD 0.01052 0.40824 5.20833
122 5IN4 6CK 0.00008632 0.53883 5.21978
123 5IN4 NAP 0.00008794 0.53883 5.21978
124 5IN4 GDP 0.00009505 0.53612 5.21978
125 5L95 AMP 0.0007502 0.45397 5.37634
126 1GUZ NAD 0.0002993 0.44143 5.55556
127 1BW9 NAD 0.003056 0.42031 5.55556
128 1C1X NAD 0.001524 0.42026 5.55556
129 1L7E NAI 0.003835 0.41006 5.55556
130 1X7D ORN 0.003996 0.40836 5.55556
131 3G5S FAD 0.004004 0.40832 5.55556
132 5JAQ NAI 0.0002839 0.40573 5.55556
133 2I3G NAP 0.001687 0.40519 5.55556
134 1X7D NAD 0.002725 0.40489 5.55556
135 4CJX NAP 0.002228 0.41668 5.64263
136 1LSS NAD 0.0009913 0.44476 5.71429
137 4HXY NDP 0.00000005007 0.56895 5.90278
138 1RKX NAD 0.0000002649 0.54302 5.90278
139 2V6G NAP 0.00000767 0.4904 5.90278
140 2C29 NAP 0.0000001912 0.47522 5.90278
141 2C29 DQH 0.0000005556 0.46214 5.90278
142 2CVQ NDP 0.0005146 0.43246 5.90278
143 1WP4 NDP 0.001946 0.40741 5.90278
144 1V8B NAD 0.005 0.40342 5.90278
145 4WNP 3RJ 0.01302 0.4161 5.92335
146 3G2O SAM 0.004105 0.4249 6.02007
147 3LU1 NAD 0.0000001388 0.56007 6.25
148 3OJO NAD 0.001196 0.43411 6.25
149 1X14 NAD 0.004242 0.42791 6.25
150 4ZGS NAD 0.0003459 0.42411 6.25
151 1PZG A3D 0.0002478 0.41117 6.25
152 1EZ4 NAD 0.0006203 0.43566 6.59722
153 1OC2 NAD 0.000003151 0.41053 6.59722
154 1OC2 TDX 0.000003151 0.41053 6.59722
155 1DJN ADP 0.005789 0.40558 6.59722
156 2AJH MET 0.03925 0.40008 6.63265
157 1KYQ NAD 0.003642 0.43096 6.93431
158 4ZRN NAD 0.00000003391 0.5507 6.94444
159 2PK3 A2R 0.00001177 0.53349 6.94444
160 1RPN NDP 0.000001497 0.48605 6.94444
161 2HJR APR 0.0000773 0.4836 6.94444
162 4ZRN UPG 0.0000003893 0.44644 6.94444
163 2A92 NAI 0.0003104 0.44539 6.94444
164 5M67 NAD 0.006073 0.41146 6.94444
165 5M67 ADE 0.006743 0.40959 6.94444
166 5M67 3D1 0.006757 0.40956 6.94444
167 3TWO NDP 0.005315 0.40126 6.94444
168 2DT5 NAD 0.0003843 0.43729 7.109
169 2DBZ NAP 0.0008485 0.42419 7.18563
170 1LDN NAD 0.0002919 0.44494 7.29167
171 2CUL FAD 0.004527 0.40399 7.32759
172 4JK3 NAD 0.001131 0.42537 7.33591
173 4J4H 1J1 0.003909 0.41757 7.33591
174 4J4H NAI 0.003909 0.41757 7.33591
175 1TZD ADP 0.007405 0.45041 7.63636
176 4J1Q NDP 0.0000001374 0.56353 7.63889
177 4EUE NAI 0.00002584 0.46535 7.63889
178 1EBF NAD 0.001386 0.40464 7.63889
179 1S9D GDP 0.02442 0.40258 7.92683
180 4NEC SAH 0.02199 0.40135 7.95455
181 4U7W NDP 0.00000001637 0.60977 7.98611
182 3MJE NDP 0.00000002165 0.59008 7.98611
183 3GCZ SAM 0.00335 0.42888 8.15603
184 2D2I NAP 0.005607 0.40616 8.1579
185 3KLJ FAD 0.001465 0.42066 8.31169
186 1GY8 NAD 0.0000002976 0.55994 8.33333
187 1EQ2 NAP 0.0000006961 0.53387 8.33333
188 1U8X NAD 0.0009368 0.4286 8.33333
189 1DCP HBI 0.01253 0.4286 8.65385
190 2PV7 NAD 0.001058 0.42348 8.68056
191 2UYQ SAM 0.01428 0.43026 9.02778
192 1EK6 NAI 0.00000136 0.41818 9.02778
193 3OA2 NAD 0.001598 0.41372 9.02778
194 1EK6 UPG 0.000001491 0.41037 9.02778
195 4CJN QNZ 0.03225 0.40781 9.02778
196 5MDH NAD 0.0001185 0.4603 9.375
197 4MDH NAD 0.0002798 0.44585 9.375
198 1E5Q NDP 0.0006356 0.42897 9.375
199 4GKV NAD 0.0007378 0.4057 9.375
200 3H8V ATP 0.0005706 0.40036 9.375
201 3CIF NAD 0.0004014 0.43657 9.72222
202 3CIF G3H 0.003123 0.41031 9.72222
203 3ORF NAD 0.0000008814 0.53778 9.96016
204 1ORR NAD 0.00000007707 0.54735 10.0694
205 1TI7 NAP 0.004967 0.41448 10.0694
206 2VUT NAD 0.005841 0.41143 10.0694
207 3EJ0 11X 0.0175 0.42526 10.7143
208 4R1S NAP 0.00000004853 0.59747 10.7639
209 4K28 NAD 0.003203 0.41035 10.7639
210 3GFB NAD 0.000649 0.4317 11.1111
211 5UAV NDP 0.002813 0.41325 11.1111
212 5UAV TFB 0.002813 0.41325 11.1111
213 5GT9 NAP 0.000000002282 0.64125 11.4068
214 1Y1P NMN AMP PO4 0.000002096 0.54876 11.8056
215 2PZM UDP 0.00000618 0.52767 11.8056
216 2PZM NAD 0.00000618 0.52767 11.8056
217 3A06 FOM 0.001448 0.42459 11.8056
218 3A06 NDP 0.001301 0.42396 11.8056
219 4E5N NAD 0.002194 0.41125 11.8056
220 3WMX NAD 0.000001824 0.53542 12.1528
221 2EXX NAP 0.0003792 0.41649 12.1528
222 3AYI FAD 0.00963 0.40557 12.1528
223 3AYI HCI 0.01004 0.40557 12.1528
224 2Q1W NAD 0.0000007191 0.51502 12.5
225 3LKZ SFG 0.007531 0.40976 12.8472
226 3R75 PYR 0.03893 0.40649 12.8472
227 2X6T NAP 0.0000003172 0.55681 13.1944
228 2HK9 ATR 0.004398 0.44383 13.1944
229 5DN9 NAD 0.0008895 0.40741 13.1944
230 2HK9 NAP 0.005107 0.40221 13.1944
231 2OOR NAD 0.00615 0.40741 13.2184
232 2Y6Q I7T 0.002214 0.42762 13.5417
233 2Y6Q FAD 0.000895 0.42762 13.5417
234 2NAD NAD 0.002538 0.41384 13.5417
235 1E7S NAP 0.01065 0.41306 13.5417
236 4D3F NAP 0.0008675 0.44351 13.8889
237 2VYN NAD 0.002407 0.40694 13.8889
238 3O26 NDP 0.00000006802 0.57142 14.9306
239 3CH6 311 0.00000002485 0.64632 15.035
240 3CH6 NAP 0.00000002485 0.64632 15.035
241 4K26 NDP 0.000000004629 0.60573 15.2174
242 4K26 SFF 0.00000001923 0.52689 15.2174
243 5L53 NAP 0.0000002959 0.59047 15.2778
244 5L4S NAP 0.0000003774 0.56709 15.2778
245 5L4S 6KX 0.0000003774 0.56709 15.2778
246 1VL0 NAI 0.000001724 0.51305 15.2778
247 3QV1 NAD 0.0009868 0.43087 15.8537
248 2V3B FAD 0.005514 0.40283 16.3636
249 4O1M NAD 0.000005398 0.50972 17.0139
250 2F5Z FAD 0.00726 0.40397 17.1875
251 1GZ6 NAI 0.0000001022 0.5572 17.7083
252 5L4L NAP 0.0000002645 0.5373 17.7083
253 5L4L 7OX 0.000009083 0.51262 17.7083
254 2JJQ SAH 0.005727 0.42954 18.0556
255 5TCI MLI 0.02783 0.40741 18.4028
256 4J36 FAD 0.001531 0.41992 18.75
257 4J36 1HR 0.003104 0.41887 18.75
258 1HDO NAP 0.00002625 0.4563 19.4175
259 3GGO NAI 0.0008035 0.44041 19.4444
260 3GGO ENO 0.0008035 0.44041 19.4444
261 1FK8 NAD 0.000000001746 0.66159 19.4553
262 2DKN NAI 0.0000000003356 0.66795 20.7843
263 1XSE NDP 0.000000001077 0.67344 21.6949
264 2Q46 NAP 0.0000001121 0.57187 25.6917
265 4YAG NAI 0.00000002802 0.50736 27.4306
266 1N5D NDP 0.0000002971 0.55997 27.7778
267 4Q9N NAI 0.000001893 0.52905 28.1879
268 1ZBQ NAD 0.00000002646 0.57009 29.5139
269 4J7U NAP 0.0000005597 0.56821 29.8611
270 4J7U YTZ 0.0000005597 0.56821 29.8611
271 3RJ5 NAD 0.0000002518 0.50078 31.4961
272 2BD0 NAP 0.000000003281 0.60283 31.9672
273 1OAA OAA 0.003825 0.44405 32.0463
274 2GDZ NAD 0.0005925 0.46373 35.9551
275 1Z6Z NAP 0.0000004347 0.55157 36.5248
276 1W73 NAP 0.000000001244 0.67508 37.7483
277 1W8D NAP 0.0000000008454 0.62477 37.7483
278 4FC7 COA 0.00000005207 0.60961 38.6282
279 4FC7 NAP 0.00000005207 0.60961 38.6282
280 4D42 NAP 0.0000005876 0.57695 39.0071
281 4D42 W0I 0.0000005876 0.57695 39.0071
282 1W6U NAP 0.000000001364 0.67345 39.0728
283 2BGM NAJ 0.02544 0.4163 39.2086
284 2PD4 DCN 0.000004417 0.5218 39.6364
285 2PD4 NAD 0.000005392 0.51841 39.6364
286 3V1U NAD 0.001448 0.44124 39.9306
287 4OSP NAP 0.00000000009583 0.68867 40.3042
288 3OIG NAD 0.04216 0.40737 40.6015
289 4O0L NDP 0.0000000006111 0.63756 40.7273
290 3GEG NAD 0.001761 0.44082 41.2955
291 1JA9 NDP 0.001083 0.4865 41.6058
292 3WXB NDP 0.00000007315 0.56227 41.9355
293 1U7T NAD 0.00000001106 0.61636 42.1456
294 1E3W NAD 0.000000006947 0.60838 42.1456
295 1U7T TDT 0.000000004933 0.53173 42.1456
296 1E6W NAD 0.000000004367 0.61594 42.6923
297 1QG6 NAD 0.000002555 0.54312 42.9119
298 1QG6 TCL 0.000002555 0.54312 42.9119
299 5CG1 NAD BBN 0.00000298 0.40818 43.4028
300 4OHU 2TK 0.000004022 0.40612 43.4028
301 4OHU NAD 0.000004022 0.40612 43.4028
302 1NFQ NAI 0.000000001536 0.65028 43.4615
303 2Q2V NAD 0.0000000006537 0.61818 43.5294
304 2WYV NAD 0.000008582 0.49444 43.6782
305 2JAH NDP 0.00000002335 0.58063 43.7247
306 1IY8 NAD 0.000000002645 0.63879 43.8202
307 4ITU NAI 0.000000002231 0.60002 43.8662
308 4ITU 1HS 0.000000006337 0.5233 43.8662
309 3OJF NDP 0.000001777 0.49038 43.9689
310 3OJF IMJ 0.000002971 0.45393 43.9689
311 1YXM ADE 0.00007883 0.54721 44.0972
312 2JAP NDP 0.000000007471 0.59828 44.1296
313 5ITV NAI 0.0000000004863 0.66706 44.3137
314 3VZS NAP 0.00000001761 0.5026 44.358
315 3VZS CAA 0.00000006925 0.42213 44.358
316 3QWI NAP 0.000000000111 0.65328 44.4444
317 3QWI CUE 0.0000000003612 0.56302 44.4444
318 3A28 NAD 0.000000004421 0.61574 44.5736
319 4FN4 NAD 0.0000000008911 0.64134 44.8819
320 1AE1 NAP 0.000000001708 0.65083 45.0549
321 2ZAT NAP 0.00000005651 0.57463 45.3846
322 5EPO NAP 0.0000004907 0.53978 45.4198
323 4ZA2 NAD 0.000000006743 0.61834 45.4545
324 1XG5 NAP 0.000000004535 0.60617 45.5197
325 2DTX BMA 0.001288 0.46077 45.8333
326 3AFN NAP 0.0000000006191 0.66792 46.124
327 1ZEM NAD 0.000000002192 0.65047 46.1832
328 3NUG NAD 0.0000000006674 0.63565 46.5587
329 5T2U NAP 0.0000000007371 0.61547 46.7742
330 1VL8 NAP 0.000000001941 0.60235 46.8165
331 3O03 NAP 0.001283 0.44503 46.875
332 2AE2 NAP 0.000000001225 0.55761 46.9231
333 2AE2 PTO 0.000000001225 0.55761 46.9231
334 3AY6 NAI 0.000000007098 0.55258 47.2119
335 3AY6 BGC 0.00000002931 0.47202 47.2119
336 1O5I NAD 0.000005881 0.54677 47.3896
337 1H5Q NAP 0.0000000001779 0.65671 47.5472
338 2CFC NAD 0.000000001957 0.6388 47.6
339 2WSB NAD 0.0000000134 0.62979 47.6378
340 1XKQ NDP 0.00000000354 0.59304 47.8571
341 2B4Q NAP 0.009439 0.41285 48.1884
342 3D3W NAP 0.000000004341 0.63512 48.3607
343 1PR9 NAP 0.0007285 0.46416 48.3607
344 3U4C NDP 0.002708 0.43443 48.3986
345 4NBW NAD 0.00000002155 0.60514 48.6381
346 4QED NAP 0.00000001096 0.60137 48.7903
347 3OID NDP 0.00000000006378 0.70621 48.8372
348 4NBT NAD 0.000000003362 0.62985 49.1667
349 2AG5 NAD 0.0000004 0.55296 49.187
350 1GEE NAD 0.000000004593 0.61482 49.4253
351 4NBU NAI 0.000000001001 0.62994 50
Pocket No.: 3; Query (leader) PDB : 4CLR; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4clr.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4CLR; Ligand: FDB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4clr.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4CLR; Ligand: FDB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4clr.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4CLR; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4clr.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4CLR; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4clr.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4CLR; Ligand: FDB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4clr.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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