Receptor
PDB id Resolution Class Description Source Keywords
4CM9 1.9 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPA BRUCEI IN TERNARY COMPLEX WITH COFACTOR AND INHIBITOR TRYPANOSOMA BRUCEI BRUCEI OXIDOREDUCTASE PTR1 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
YGL A:1270;
C:1270;
D:1270;
B:1270;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 1.17 uM
302.33 C18 H14 N4 O c1ccc...
NAP C:1269;
B:1269;
A:1269;
D:1269;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
DTT A:1168;
C:1168;
B:1168;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
ACT C:1271;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CM9 1.9 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPA BRUCEI IN TERNARY COMPLEX WITH COFACTOR AND INHIBITOR TRYPANOSOMA BRUCEI BRUCEI OXIDOREDUCTASE PTR1 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 4CM9 Ki = 1.17 uM YGL C18 H14 N4 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 20 families.
1 4CM9 Ki = 1.17 uM YGL C18 H14 N4 O c1ccc(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 4CM9 Ki = 1.17 uM YGL C18 H14 N4 O c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: YGL; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 YGL 1 1
2 M4V 0.810345 0.92
3 DX7 0.553846 0.978723
4 FQW 0.528571 0.92
5 DX8 0.4 0.851852
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 : 4CM9; Ligand: NAP; Similar sites found: 361
This union binding pocket(no: 1) in the query (biounit: 4cm9.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QDL FMN 0.009513 0.40656 None
2 4BWL MN9 0.007962 0.4446 1.04167
3 2WPB ZZI 0.02134 0.4186 1.04167
4 3GU3 SAH 0.01668 0.41586 1.05634
5 4XUC SAM 0.002578 0.40978 1.37615
6 4XUC 43G 0.002578 0.40978 1.37615
7 5E8J SAH 0.01349 0.41288 1.38889
8 5ULP KB1 0.006421 0.40222 1.49254
9 2D7I UDP 0.01269 0.41791 1.73611
10 2QZZ EMF 0.004594 0.4046 1.73611
11 2QZZ NAP 0.004312 0.4046 1.73611
12 2G5C NAD 0.001157 0.41772 1.77936
13 5F5N NAD 0.00004948 0.48065 2.08333
14 5JE8 NAD 0.000991 0.43228 2.08333
15 1KYZ SAH 0.003856 0.43119 2.08333
16 1HYH NAD 0.0004722 0.42786 2.08333
17 3E1T FAD 0.001969 0.42417 2.08333
18 2O4C NAD 0.0009999 0.42153 2.08333
19 4XB2 NDP 0.0003251 0.41843 2.08333
20 4XB2 HSE 0.001331 0.41819 2.08333
21 3CMC NAD 0.008011 0.41486 2.08333
22 4KP7 NAP 0.005212 0.41094 2.08333
23 4KP7 1UQ 0.005191 0.40746 2.08333
24 2CDU FAD 0.004357 0.40332 2.08333
25 3A4T SFG 0.005076 0.41229 2.18978
26 2YY7 NAD 0.000002232 0.52177 2.43056
27 1U1I NAD 0.0005466 0.43561 2.43056
28 5CAE COA 0.001005 0.43531 2.43056
29 1O6Z NAD 0.0006362 0.41119 2.43056
30 3CGD COA 0.01514 0.40878 2.43056
31 3CGD FAD 0.01514 0.40878 2.43056
32 3CGD NAD 0.01514 0.40878 2.43056
33 3B20 NAD 0.005214 0.40594 2.43056
34 1GQ2 NAP 0.002863 0.40546 2.43056
35 2F1K NAP 0.0003014 0.44958 2.50896
36 2XVM SAH 0.01879 0.4059 2.51256
37 4D79 ATP 0.006716 0.41658 2.53623
38 1XXA ARG 0.02359 0.41626 2.5641
39 3W9F I3P 0.03253 0.42355 2.69231
40 3MQ2 SAH 0.01463 0.40438 2.75229
41 4GLL NAD 0.0000000649 0.58198 2.77778
42 1UWK URO 0.001442 0.4315 2.77778
43 1UWK NAD 0.001442 0.4315 2.77778
44 4OPC FDA 0.008014 0.42796 2.77778
45 4OPC PGT 0.009371 0.42796 2.77778
46 1KEW TYD 0.000005314 0.42383 2.77778
47 2DFV NAD 0.0005593 0.42306 2.77778
48 1X87 NAD 0.002472 0.42238 2.77778
49 1KEW NAD 0.000004635 0.42185 2.77778
50 3L9W AMP 0.0006847 0.42177 2.77778
51 5H81 NAP 0.003224 0.4207 2.77778
52 1F8G NAD 0.004753 0.41351 2.77778
53 3L9W GSH 0.001959 0.41177 2.77778
54 1OMO NAD 0.0038 0.41159 2.77778
55 1UP7 NAD 0.001619 0.40016 2.77778
56 4TQG NDP 0.00000003927 0.58103 2.78638
57 2DC1 NAD 0.000638 0.4335 2.9661
58 4NON GDP 0.02993 0.40291 3.07692
59 3A4V NAD 0.000001011 0.4953 3.125
60 3A4V PYR 0.000001011 0.4953 3.125
61 1MV8 NAD 0.001822 0.41863 3.125
62 5MPT SAH 0.009437 0.40989 3.125
63 4DFU QUE 0.02956 0.40696 3.125
64 5THY SAH 0.008358 0.40599 3.125
65 1NVM NAD 0.002107 0.40407 3.125
66 2VHW NAI 0.0007045 0.40279 3.125
67 2IF8 ADP 0.04586 0.40069 3.125
68 1I2B NAD 0.003444 0.45213 3.21782
69 1I2B USQ 0.003444 0.45213 3.21782
70 1I2B UPG 0.003444 0.45213 3.21782
71 4NYT PC 0.005755 0.41305 3.22581
72 2VT3 ATP 0.0008665 0.47544 3.25581
73 1SW1 PBE 0.03564 0.4075 3.27273
74 4CNK FAD 0.001789 0.42058 3.32481
75 3ICT ADP 0.001608 0.46221 3.47222
76 1CER NAD 0.0008105 0.43257 3.47222
77 5BUK FAD 0.001756 0.42712 3.47222
78 1PL6 572 0.001248 0.41926 3.47222
79 1PL6 NAD 0.000166 0.41779 3.47222
80 4TTB FMN 0.009162 0.4138 3.47222
81 3GGF GVD 0.02575 0.40263 3.47222
82 4Z4P SAH 0.0153 0.40676 3.61446
83 3EVG SAH 0.003699 0.42831 3.63636
84 1BXK NAD 0.0000004525 0.55091 3.81944
85 1V59 NAD 0.004755 0.43899 3.81944
86 5LD5 NAD 0.001543 0.43094 3.81944
87 4RQU NAD 0.0009429 0.41791 3.81944
88 4MIG G3F 0.006824 0.40706 3.81944
89 2HQM FAD 0.005768 0.4047 3.81944
90 2PT9 2MH 0.003739 0.40358 3.81944
91 1E6E FAD 0.002127 0.41538 3.90625
92 1P77 ATR 0.007034 0.4443 4.04412
93 2FR1 NDP 0.0000001136 0.55377 4.16667
94 5MSO NAP 0.000000617 0.5262 4.16667
95 3VPH NAD 0.0001165 0.45989 4.16667
96 3VPH OXM 0.0002533 0.44978 4.16667
97 5KKA 6V0 0.0001815 0.43856 4.16667
98 3KB6 NAD 0.0008848 0.42797 4.16667
99 5U5G NAP 0.001677 0.41436 4.16667
100 1GET NAP 0.009077 0.4138 4.16667
101 1ZMD NAI 0.005324 0.40282 4.16667
102 1TE2 PGA 0.04583 0.4013 4.16667
103 1SC6 NAD 0.003966 0.40016 4.16667
104 4PIV NDP 0.0000001368 0.5577 4.39394
105 3ABI NAD 0.0001968 0.44667 4.51389
106 1WDK NAD 0.0007127 0.44496 4.51389
107 2GZ3 NAP 0.001165 0.43802 4.51389
108 2C5A NAD 0.0000003375 0.43767 4.51389
109 2C5A GDC 0.0000003375 0.43767 4.51389
110 4L8V NAP 0.0008231 0.42328 4.51389
111 3O7W SAM 0.0139 0.41225 4.51389
112 3X01 AMP 0.03106 0.41173 4.51389
113 4TXI FAD 0.00134 0.40684 4.51389
114 2BRY FAD 0.001591 0.4004 4.51389
115 1JNR FAD 0.01674 0.40534 4.66667
116 4PVD NDP 0.0000001002 0.5873 4.86111
117 3V1Y NAD 0.0004309 0.44343 4.86111
118 1J0X NAD 0.001082 0.43448 4.86111
119 3NJ4 NAD 0.01397 0.42333 4.86111
120 3NJ4 AFX 0.01405 0.42322 4.86111
121 1P31 EPU 0.01039 0.40798 4.86111
122 1MUU NAD 0.0046 0.40538 4.86111
123 3TTN SPD 0.04434 0.40187 4.86111
124 3ZNN FAD 0.0124 0.40173 4.86111
125 3ZNN 4WL 0.0124 0.40173 4.86111
126 3RFV NAI 0.003016 0.42848 4.86891
127 3RFV 15L 0.005046 0.41781 4.86891
128 1APZ ASP 0.04353 0.40192 4.96454
129 1WMA AB3 0.000001062 0.45998 5.07246
130 1WMA NDP 0.000001062 0.45998 5.07246
131 2B4R NAD 0.0008049 0.42509 5.20833
132 5JJR SAH 0.00747 0.41449 5.20833
133 1YQZ FAD 0.008962 0.40893 5.20833
134 2B4R AES 0.002151 0.40757 5.20833
135 5IN4 NAP 0.0001051 0.53174 5.21978
136 5IN4 6CK 0.0001032 0.53174 5.21978
137 5IN4 GDP 0.0001137 0.52904 5.21978
138 5L95 AMP 0.0005979 0.45983 5.37634
139 1GUZ NAD 0.0001903 0.45052 5.55556
140 1BW9 NAD 0.002672 0.42418 5.55556
141 5JAQ NAI 0.0001102 0.42091 5.55556
142 1C1X NAD 0.001603 0.42084 5.55556
143 2I3G NAP 0.001503 0.40975 5.55556
144 1X7D ORN 0.003831 0.4066 5.55556
145 3G5S FAD 0.004039 0.40571 5.55556
146 1X7D NAD 0.00214 0.40467 5.55556
147 1L7E NAI 0.005658 0.40448 5.55556
148 1LUA NAP 0.006252 0.41148 5.57491
149 4CJX NAP 0.002206 0.41827 5.64263
150 1LSS NAD 0.0008143 0.44994 5.71429
151 4HXY NDP 0.00000003462 0.57981 5.90278
152 1RKX NAD 0.0000002091 0.55136 5.90278
153 2V6G NAP 0.000006331 0.49691 5.90278
154 2C29 NAP 0.0000002135 0.47898 5.90278
155 2C29 DQH 0.0000006449 0.46492 5.90278
156 2CVQ NDP 0.0001824 0.45123 5.90278
157 1WP4 NDP 0.00168 0.40535 5.90278
158 1V8B NAD 0.005166 0.40046 5.90278
159 4WNP 3RJ 0.01362 0.41639 5.92335
160 3G2O SAM 0.005321 0.42116 6.02007
161 3LU1 NAD 0.0000001049 0.56981 6.25
162 1X14 NAD 0.00256 0.4394 6.25
163 3OJO NAD 0.001458 0.43197 6.25
164 4ZGS NAD 0.0002986 0.42118 6.25
165 1PZG A3D 0.0002301 0.41428 6.25
166 1EZ4 NAD 0.0005653 0.43877 6.59722
167 1OC2 TDX 0.000002651 0.41727 6.59722
168 1OC2 NAD 0.000002651 0.41727 6.59722
169 1DJN ADP 0.004446 0.41171 6.59722
170 1O94 ADP 0.006088 0.40317 6.59722
171 2AJH MET 0.03888 0.40305 6.63265
172 1KYQ NAD 0.002781 0.43774 6.93431
173 4ZRN NAD 0.00000001979 0.56437 6.94444
174 2PK3 A2R 0.000005614 0.54956 6.94444
175 2HJR APR 0.00006732 0.48779 6.94444
176 1RPN NDP 0.000001824 0.48757 6.94444
177 4ZRN UPG 0.0000002262 0.45734 6.94444
178 2A92 NAI 0.0002763 0.44413 6.94444
179 5M67 NAD 0.005764 0.41002 6.94444
180 5M67 3D1 0.006323 0.4084 6.94444
181 5M67 ADE 0.007469 0.40547 6.94444
182 4BC5 5FX 0.04345 0.40242 6.94444
183 2DT5 NAD 0.0003486 0.44047 7.109
184 2DBZ NAP 0.0008544 0.42557 7.18563
185 1LDN NAD 0.0002744 0.44276 7.29167
186 2CUL FAD 0.003824 0.40438 7.32759
187 4JK3 NAD 0.0008811 0.43113 7.33591
188 4J4H NAI 0.003487 0.41708 7.33591
189 4J4H 1J1 0.003487 0.41708 7.33591
190 1TZD ADP 0.008076 0.44954 7.63636
191 4J1Q NDP 0.00000006983 0.5667 7.63889
192 4EUE NAI 0.000009266 0.48518 7.63889
193 1EBF NAD 0.001074 0.40335 7.63889
194 4NEC SAH 0.02444 0.40033 7.95455
195 4U7W NDP 0.00000002168 0.60739 7.98611
196 3MJE NDP 0.00000001087 0.60685 7.98611
197 3GCZ SAM 0.003724 0.42818 8.15603
198 2D2I NAP 0.005293 0.40854 8.1579
199 3KLJ FAD 0.001447 0.41813 8.31169
200 1GY8 NAD 0.0000001948 0.56181 8.33333
201 1EQ2 NAP 0.00000075 0.53767 8.33333
202 1U8X NAD 0.0007093 0.43486 8.33333
203 1DCP HBI 0.03357 0.40017 8.65385
204 2PV7 NAD 0.000322 0.44506 8.68056
205 3OA2 NAD 0.0005493 0.43291 9.02778
206 2UYQ SAM 0.01458 0.43071 9.02778
207 1EK6 NAI 0.0000008375 0.42757 9.02778
208 1EK6 UPG 0.0000009814 0.41959 9.02778
209 5MDH NAD 0.00005648 0.47447 9.375
210 4MDH NAD 0.0001322 0.4601 9.375
211 1E5Q NDP 0.0005813 0.43197 9.375
212 4GKV NAD 0.0006877 0.40835 9.375
213 1VM6 NAD 0.00336 0.41089 9.64912
214 3CIF NAD 0.0004003 0.43206 9.72222
215 3CIF G3H 0.003113 0.40783 9.72222
216 3ORF NAD 0.0000005244 0.54846 9.96016
217 1ORR NAD 0.00000006114 0.55612 10.0694
218 1TI7 NAP 0.004676 0.41697 10.0694
219 2VUT NAD 0.005 0.4157 10.0694
220 3EJ0 11X 0.0277 0.40009 10.7143
221 4R1S NAP 0.00000004991 0.56506 10.7639
222 4K28 NAD 0.002455 0.41639 10.7639
223 3GFB NAD 0.0006435 0.43335 11.1111
224 5UAV TFB 0.002773 0.41092 11.1111
225 5UAV NDP 0.002773 0.41092 11.1111
226 5F8F SFG 0.01656 0.40513 11.1111
227 5GT9 NAP 0.0000000009969 0.64842 11.4068
228 1Y1P NMN AMP PO4 0.000002442 0.54797 11.8056
229 2PZM UDP 0.000003979 0.53099 11.8056
230 2PZM NAD 0.000003979 0.53099 11.8056
231 3A06 FOM 0.0009213 0.42943 11.8056
232 3A06 NDP 0.0008185 0.42889 11.8056
233 4E5N NAD 0.00241 0.40707 11.8056
234 3WMX NAD 0.000002278 0.53358 12.1528
235 2EXX NAP 0.0002928 0.424 12.1528
236 2Q1W NAD 0.0000004274 0.5265 12.5
237 3LKZ SFG 0.007609 0.41087 12.8472
238 2QV7 ADP 0.0192 0.40207 12.8472
239 2X6T NAP 0.000000348 0.55022 13.1944
240 2HK9 ATR 0.002071 0.4617 13.1944
241 2HK9 NAP 0.003066 0.4125 13.1944
242 5DN9 NAD 0.0008754 0.41039 13.1944
243 2OOR NAD 0.005516 0.41075 13.2184
244 2Y6Q FAD 0.001113 0.42115 13.5417
245 2Y6Q I7T 0.00276 0.42115 13.5417
246 2NAD NAD 0.002457 0.41178 13.5417
247 1E7S NAP 0.01259 0.40781 13.5417
248 4D3F NAP 0.0008638 0.44508 13.8889
249 2VYN NAD 0.002116 0.41049 13.8889
250 2HYR BGC GLC 0.01309 0.40242 13.9344
251 3O26 NDP 0.00000003194 0.58925 14.9306
252 3CH6 311 0.000000011 0.65521 15.035
253 3CH6 NAP 0.000000011 0.65521 15.035
254 4K26 NDP 0.000000001798 0.62656 15.2174
255 4K26 SFF 0.000000007248 0.54482 15.2174
256 5L53 NAP 0.0000001108 0.61077 15.2778
257 5L4S 6KX 0.0000001539 0.57718 15.2778
258 5L4S NAP 0.0000001539 0.57718 15.2778
259 1VL0 NAI 0.00000116 0.51223 15.2778
260 3QV1 NAD 0.0009375 0.43325 15.8537
261 4O1M NAD 0.000004558 0.50819 17.0139
262 2F5Z FAD 0.006971 0.40237 17.1875
263 1GZ6 NAI 0.00000006362 0.56983 17.7083
264 5L4L NAP 0.0000001272 0.54189 17.7083
265 5L4L 7OX 0.000005573 0.5167 17.7083
266 2FKA BEF 0.04433 0.40429 17.8295
267 4J36 FAD 0.001614 0.41631 18.75
268 4J36 1HR 0.003254 0.41551 18.75
269 1HDO NAP 0.0000286 0.45827 19.4175
270 3GGO NAI 0.0007953 0.43767 19.4444
271 3GGO ENO 0.0007953 0.43767 19.4444
272 1FK8 NAD 0.0000000004127 0.68939 19.4553
273 2DKN NAI 0.00000000009122 0.69229 20.7843
274 1XSE NDP 0.0000000005003 0.67987 21.6949
275 2Q46 NAP 0.00000005546 0.58578 25.6917
276 4YAG NAI 0.00000000725 0.52818 27.4306
277 1N5D NDP 0.0000001446 0.5667 27.7778
278 4Q9N NAI 0.000001703 0.52621 28.1879
279 1ZBQ NAD 0.0000000163 0.5831 29.5139
280 4J7U NAP 0.0000002855 0.57485 29.8611
281 4J7U YTZ 0.0000002855 0.57485 29.8611
282 3RJ5 NAD 0.0000001886 0.50944 31.4961
283 2BD0 NAP 0.000000001342 0.64596 31.9672
284 1OAA OAA 0.001822 0.45564 32.0463
285 2GDZ NAD 0.0002025 0.48014 35.9551
286 1Z6Z NAP 0.0000002061 0.55878 36.5248
287 1W73 NAP 0.000000001196 0.67838 37.7483
288 1W8D NAP 0.0000000007636 0.61615 37.7483
289 4FC7 COA 0.00000006773 0.59953 38.6282
290 4FC7 NAP 0.00000006773 0.59953 38.6282
291 4D42 NAP 0.000000795 0.56675 39.0071
292 4D42 W0I 0.000000795 0.56675 39.0071
293 1W6U NAP 0.00000000123 0.67788 39.0728
294 2BGM NAJ 0.02846 0.41212 39.2086
295 2PD4 DCN 0.000004377 0.51761 39.6364
296 2PD4 NAD 0.000004931 0.51562 39.6364
297 3V1U NAD 0.001347 0.43977 39.9306
298 4OSP NAP 0.00000000003297 0.70919 40.3042
299 3OIG NAD 0.03014 0.41226 40.6015
300 4O0L NDP 0.0000000002831 0.65608 40.7273
301 3GEG NAD 0.0004972 0.46078 41.2955
302 1JA9 NDP 0.0006276 0.49455 41.6058
303 3WXB NDP 0.00000004117 0.57658 41.9355
304 1U7T NAD 0.000000002719 0.64248 42.1456
305 1E3W NAD 0.000000002244 0.63263 42.1456
306 1U7T TDT 0.000000001545 0.55116 42.1456
307 1E6W NAD 0.000000001235 0.64239 42.6923
308 1QG6 TCL 0.000003071 0.53545 42.9119
309 1QG6 NAD 0.000003071 0.53545 42.9119
310 5CG1 NAD BBN 0.000003796 0.40923 43.4028
311 4OHU NAD 0.000005104 0.40631 43.4028
312 4OHU 2TK 0.000005104 0.40631 43.4028
313 1NFQ NAI 0.0000000005607 0.66036 43.4615
314 2Q2V NAD 0.000000000236 0.63939 43.5294
315 2WYV NAD 0.000008118 0.49876 43.6782
316 2JAH NDP 0.00000001074 0.59822 43.7247
317 1IY8 NAD 0.000000001294 0.64413 43.8202
318 4ITU NAI 0.0000000009114 0.61888 43.8662
319 4ITU 1HS 0.000000002715 0.53905 43.8662
320 3OJF NDP 0.000001797 0.49378 43.9689
321 3OJF IMJ 0.000003341 0.45635 43.9689
322 1YXM ADE 0.00005929 0.55694 44.0972
323 2JAP NDP 0.000000004018 0.61375 44.1296
324 5ITV NAI 0.0000000001378 0.68091 44.3137
325 3VZS NAP 0.00000001821 0.50807 44.358
326 3VZS CAA 0.000000068 0.42693 44.358
327 3QWI NAP 0.0000000000526 0.67174 44.4444
328 3QWI CUE 0.0000000001791 0.57778 44.4444
329 3A28 NAD 0.000000001746 0.63674 44.5736
330 4FN4 NAD 0.0000000004626 0.65844 44.8819
331 1AE1 NAP 0.0000000007012 0.65907 45.0549
332 2ZAT NAP 0.00000002864 0.59103 45.3846
333 5EPO NAP 0.0000001589 0.56304 45.4198
334 4ZA2 NAD 0.000000003104 0.62132 45.4545
335 1XG5 NAP 0.000000002856 0.61902 45.5197
336 2DTX BMA 0.001269 0.45827 45.8333
337 3AFN NAP 0.0000000002051 0.67944 46.124
338 1ZEM NAD 0.000000001103 0.66483 46.1832
339 3NUG NAD 0.0000000002688 0.65668 46.5587
340 5T2U NAP 0.000000000251 0.63759 46.7742
341 1VL8 NAP 0.0000000007936 0.62148 46.8165
342 3O03 NAP 0.001611 0.43819 46.875
343 2AE2 PTO 0.000000000578 0.57252 46.9231
344 2AE2 NAP 0.000000000578 0.57252 46.9231
345 3AY6 NAI 0.000000003215 0.56866 47.2119
346 3AY6 BGC 0.00000001317 0.48471 47.2119
347 1O5I NAD 0.0000009584 0.58354 47.3896
348 1H5Q NAP 0.0000000001256 0.6689 47.5472
349 2CFC NAD 0.000000000599 0.66102 47.6
350 2WSB NAD 0.00000000746 0.63383 47.6378
351 1XKQ NDP 0.000000001399 0.61259 47.8571
352 2B4Q NAP 0.009319 0.41085 48.1884
353 3D3W NAP 0.00000000257 0.63755 48.3607
354 1PR9 NAP 0.0003424 0.47504 48.3607
355 3U4C NDP 0.001383 0.44396 48.3986
356 4NBW NAD 0.00000000552 0.63052 48.6381
357 4QED NAP 0.000000007759 0.61237 48.7903
358 3OID NDP 0.00000000002377 0.71515 48.8372
359 4NBT NAD 0.0000000007742 0.65675 49.1667
360 2AG5 NAD 0.0000001529 0.56365 49.187
361 1GEE NAD 0.00000000186 0.63571 49.4253
362 4NBU NAI 0.0000000003254 0.65382 50
Pocket No.: 2; Query (leader) PDB : 4CM9; Ligand: YGL; Similar sites found: 11
This union binding pocket(no: 2) in the query (biounit: 4cm9.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5UR1 YY9 0.04877 0.40908 2.43056
2 4TQG NDP 0.03482 0.40598 2.78638
3 5O4J 9KH 0.02084 0.42368 14.9635
4 5O4J SAH 0.02084 0.42368 14.9635
5 3CH6 311 0.03734 0.42408 15.035
6 3CH6 NAP 0.03734 0.42408 15.035
7 1XSE NDP 0.008241 0.45174 21.6949
8 4OSP 2V4 0.004979 0.41972 40.3042
9 1NFQ NAI 0.04855 0.40155 43.4615
10 3AI3 SOL 0.003061 0.42998 44.4867
11 2WSB NAD 0.02907 0.42159 47.6378
Pocket No.: 3; Query (leader) PDB : 4CM9; 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: 4cm9.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4CM9; Ligand: YGL; 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: 4cm9.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4CM9; Ligand: NAP; 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: 4cm9.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4CM9; Ligand: YGL; 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: 4cm9.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4CM9; 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: 4cm9.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4CM9; Ligand: YGL; 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: 4cm9.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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