Receptor
PDB id Resolution Class Description Source Keywords
4CLO 1.88 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
XP0 B:1270;
C:1270;
A:1270;
D:1270;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 0.19 uM
303.361 C18 H17 N5 c1ccc...
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(...
GOL D:1271;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CLO 1.88 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 4CLO Ki = 0.19 uM XP0 C18 H17 N5 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 4CLO Ki = 0.19 uM XP0 C18 H17 N5 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 4CLO Ki = 0.19 uM XP0 C18 H17 N5 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XP0; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 XP0 1 1
2 JUO 0.44 0.867925
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 : 4CLO; Ligand: XP0; Similar sites found: 16
This union binding pocket(no: 1) in the query (biounit: 4clo.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3NTY 5P3 0.04206 0.41201 1.73611
2 3NTY NAP 0.04067 0.41201 1.73611
3 4KYS VIB 0.009407 0.40793 2.08333
4 4I6H 1C8 0.03176 0.4003 2.77778
5 4PVD NDP 0.0189 0.42077 4.86111
6 4ITM ATP 0.006472 0.44737 5.07937
7 5K7K 6RJ 0.03685 0.40093 5.20833
8 1BWO LPC 0.02952 0.40066 5.55556
9 5U98 1KX 0.01394 0.43229 6.4982
10 5N2I NAP 0.01994 0.40991 7.63889
11 4U7W NDP 0.03878 0.40353 7.98611
12 1WPQ NAD 0.01009 0.42583 14.2361
13 3MTX PGT 0.03409 0.40887 17.2185
14 1XSE NDP 0.01087 0.44224 21.6949
15 4FC7 NAP 0.03781 0.41601 38.6282
16 4FC7 COA 0.03781 0.41601 38.6282
Pocket No.: 2; Query (leader) PDB : 4CLO; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4clo.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4CLO; Ligand: XP0; 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: 4clo.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4CLO; Ligand: NAP; Similar sites found: 359
This union binding pocket(no: 4) in the query (biounit: 4clo.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XUC SAM 0.002089 0.41868 1.37615
2 4XUC 43G 0.002089 0.41868 1.37615
3 5E8J SAH 0.01479 0.40839 1.38889
4 5ULP KB1 0.004977 0.40404 1.49254
5 2G5C NAD 0.001455 0.40853 1.77936
6 5F5N NAD 0.00005765 0.46706 2.08333
7 2O4C NAD 0.0007709 0.43175 2.08333
8 3I6I NDP 0.001647 0.4275 2.08333
9 4XB2 HSE 0.001194 0.42569 2.08333
10 4XB2 NDP 0.0003715 0.42547 2.08333
11 3WQQ NDP 0.002407 0.42404 2.08333
12 3WQQ IB3 0.002407 0.42404 2.08333
13 5JE8 NAD 0.001512 0.42195 2.08333
14 1HYH NAD 0.0005046 0.4206 2.08333
15 3CMC NAD 0.009172 0.41695 2.08333
16 4KP7 1UQ 0.004817 0.41367 2.08333
17 4KP7 NAP 0.006034 0.41318 2.08333
18 3E1T FAD 0.005844 0.41023 2.08333
19 3B1F NAD 0.008831 0.4063 2.08333
20 1KYZ SAH 0.01238 0.40517 2.08333
21 3A4T SFG 0.006383 0.40536 2.18978
22 3HVJ 705 0.002615 0.41831 2.26244
23 2YY7 NAD 0.000001001 0.5446 2.43056
24 1U1I NAD 0.0005611 0.4413 2.43056
25 1O6Z NAD 0.000802 0.41578 2.43056
26 5CAE COA 0.002585 0.41563 2.43056
27 2Q7V FAD 0.007858 0.40309 2.43056
28 1GQ2 NAP 0.003951 0.4013 2.43056
29 2F1K NAP 0.0004246 0.43382 2.50896
30 1XCL SAH 0.004885 0.40163 2.55319
31 4GLL NAD 0.00000006424 0.59336 2.77778
32 1KEW TYD 0.000004911 0.5436 2.77778
33 1KEW NAD 0.000005373 0.54313 2.77778
34 1UWK NAD 0.00115 0.44114 2.77778
35 1UWK URO 0.00115 0.44114 2.77778
36 2DFV NAD 0.0006468 0.4302 2.77778
37 4OPC FDA 0.01364 0.42215 2.77778
38 4OPC PGT 0.01579 0.42215 2.77778
39 1X87 NAD 0.002196 0.42167 2.77778
40 3L9W AMP 0.0007204 0.4145 2.77778
41 1LLU NAD 0.002703 0.41424 2.77778
42 5H81 NAP 0.005076 0.40957 2.77778
43 1OMO NAD 0.00398 0.408 2.77778
44 3L9W GSH 0.002207 0.40537 2.77778
45 1UP7 NAD 0.001986 0.40522 2.77778
46 1F8G NAD 0.00688 0.40398 2.77778
47 4TQG NDP 0.00000005733 0.58869 2.78638
48 2DC1 NAD 0.0008219 0.42618 2.9661
49 3A4V PYR 0.0000004979 0.49624 3.125
50 3A4V NAD 0.0000004979 0.49624 3.125
51 2VHW NAI 0.000774 0.4383 3.125
52 1MV8 NAD 0.001903 0.41499 3.125
53 1NVM NAD 0.00221 0.41386 3.125
54 4DFU QUE 0.02462 0.40866 3.125
55 1BXG NAD 0.002996 0.40125 3.125
56 5MPT SAH 0.01345 0.40033 3.125
57 1I2B UPG 0.002896 0.46072 3.21782
58 1I2B NAD 0.002896 0.46072 3.21782
59 1I2B USQ 0.002896 0.46072 3.21782
60 4NYT PC 0.005221 0.40124 3.22581
61 1SW1 PBE 0.02616 0.41266 3.27273
62 4CNK FAD 0.004103 0.41153 3.32481
63 3ICT ADP 0.001982 0.45485 3.47222
64 1PL6 572 0.001494 0.42186 3.47222
65 1CER NAD 0.001408 0.42012 3.47222
66 1PL6 NAD 0.0002939 0.4194 3.47222
67 1E1M FAD 0.007738 0.41263 3.47222
68 1E1M NAP 0.007738 0.41263 3.47222
69 5BUK FAD 0.006054 0.4105 3.47222
70 4Z4P SAH 0.01049 0.41193 3.61446
71 3EVG SAH 0.002939 0.43001 3.63636
72 1BXK NAD 0.0000003326 0.5491 3.81944
73 1V59 NAD 0.005886 0.43171 3.81944
74 4RQU NAD 0.0009851 0.42468 3.81944
75 5LD5 NAD 0.002877 0.4168 3.81944
76 1R6D NAD 0.02485 0.41678 3.81944
77 1R6D DAU 0.02765 0.41392 3.81944
78 2HQM FAD 0.009316 0.401 3.81944
79 1E6E FAD 0.004302 0.40852 3.90625
80 1P77 ATR 0.01229 0.42881 4.04412
81 2FR1 NDP 0.00000008901 0.54777 4.16667
82 5MSO NAP 0.0000004765 0.54567 4.16667
83 3VPH NAD 0.00008345 0.47261 4.16667
84 3VPH OXM 0.0001992 0.4605 4.16667
85 5KKA 6V0 0.0003128 0.44854 4.16667
86 3KB6 NAD 0.00106 0.42192 4.16667
87 5U5G NAP 0.002058 0.41228 4.16667
88 3SQP FAD 0.04961 0.41173 4.16667
89 1GET NAP 0.01487 0.40903 4.16667
90 1SC6 NAD 0.004435 0.40328 4.16667
91 2FZW NAD 0.009099 0.40233 4.16667
92 5MW4 5JU 0.005525 0.40191 4.16667
93 1ZMD FAD 0.01029 0.40014 4.16667
94 4PIV NDP 0.0000001002 0.58368 4.39394
95 3ABI NAD 0.0002603 0.44866 4.51389
96 2C5A GDC 0.0000001734 0.43564 4.51389
97 2C5A NAD 0.0000001734 0.43564 4.51389
98 1WDK NAD 0.001124 0.43371 4.51389
99 4L8V NAP 0.0009616 0.42656 4.51389
100 2GZ3 NAP 0.003264 0.42512 4.51389
101 4TXI FAD 0.001718 0.41947 4.51389
102 2BRY FAD 0.002115 0.41721 4.51389
103 4RSL FAD 0.003803 0.41067 4.51389
104 3X01 AMP 0.03459 0.40653 4.51389
105 3NKS FAD 0.006691 0.40192 4.51389
106 1JNR FAD 0.02303 0.40345 4.66667
107 4PVD NDP 0.0000001365 0.56588 4.86111
108 1J0X NAD 0.0008738 0.44405 4.86111
109 3V1Y NAD 0.000584 0.43512 4.86111
110 3NJ4 NAD 0.0127 0.42957 4.86111
111 3NJ4 AFX 0.01286 0.42932 4.86111
112 2V3A FAD 0.005142 0.40758 4.86111
113 1MUU NAD 0.005218 0.40045 4.86111
114 3RFV NAI 0.001631 0.44503 4.86891
115 3RFV 15L 0.004844 0.42346 4.86891
116 1WMA AB3 0.00000196 0.4459 5.07246
117 1WMA NDP 0.00000196 0.4459 5.07246
118 2B4R NAD 0.0008637 0.42982 5.20833
119 5JJR SAH 0.006647 0.4141 5.20833
120 2B4R AES 0.002275 0.412 5.20833
121 5IN4 NAP 0.00006278 0.54942 5.21978
122 5IN4 6CK 0.00006162 0.54942 5.21978
123 5IN4 GDP 0.00006741 0.5468 5.21978
124 5L95 AMP 0.0006349 0.40503 5.37634
125 5JAQ NAI 0.0002928 0.45891 5.55556
126 1GUZ NAD 0.0002824 0.44569 5.55556
127 1C1X NAD 0.001653 0.411 5.55556
128 1X7D ORN 0.004612 0.40841 5.55556
129 5U8U FAD 0.01652 0.40527 5.55556
130 1X7D NAD 0.003857 0.4017 5.55556
131 4CJX NAP 0.002404 0.41391 5.64263
132 1LSS NAD 0.001117 0.441 5.71429
133 1RKX NAD 0.0000001261 0.57978 5.90278
134 4HXY NDP 0.00000004623 0.56522 5.90278
135 2V6G NAP 0.000003816 0.49681 5.90278
136 2C29 NAP 0.0000002037 0.47082 5.90278
137 2C29 DQH 0.0000006236 0.45739 5.90278
138 2CVQ NDP 0.0006543 0.42505 5.90278
139 1YKJ PHB 0.007415 0.41903 5.90278
140 1YKJ FAD 0.007415 0.41903 5.90278
141 1WP4 NDP 0.001938 0.41182 5.90278
142 1V8B NAD 0.004101 0.40935 5.90278
143 2JHF NAD 0.03969 0.41049 6.14973
144 3LU1 NAD 0.0000001005 0.55993 6.25
145 1PZG A3D 0.0001932 0.46368 6.25
146 3OJO NAD 0.001172 0.43295 6.25
147 1X14 NAD 0.003917 0.4281 6.25
148 4ZGS NAD 0.0004392 0.42593 6.25
149 3OND ADN 0.005156 0.41601 6.25
150 3OND NAD 0.005156 0.41601 6.25
151 1EZ4 NAD 0.000681 0.42571 6.59722
152 3AB1 FAD 0.003595 0.41593 6.59722
153 1OC2 NAD 0.000002386 0.41076 6.59722
154 1OC2 TDX 0.000002386 0.41076 6.59722
155 1JQ3 AAT 0.003708 0.40758 6.59722
156 4RDH AMP 0.01787 0.40104 6.59722
157 1DJN ADP 0.007056 0.40063 6.59722
158 5T9F TYR 0.001541 0.42752 6.64207
159 5T9F NAP 0.001759 0.42406 6.64207
160 1KYQ NAD 0.003886 0.42826 6.93431
161 4ZRN NAD 0.00000002043 0.55226 6.94444
162 2PK3 A2R 0.00001177 0.53159 6.94444
163 1RPN NDP 0.000001097 0.4859 6.94444
164 2A92 NAI 0.0002744 0.45077 6.94444
165 2HJR APR 0.00008429 0.44761 6.94444
166 4ZRN UPG 0.0000002653 0.44598 6.94444
167 3UOY NAP 0.004094 0.43274 6.94444
168 3UOY FAD 0.004094 0.43274 6.94444
169 5M67 3D1 0.005454 0.41584 6.94444
170 5M67 NAD 0.005934 0.41431 6.94444
171 5M67 ADE 0.006659 0.41223 6.94444
172 3TWO NDP 0.00501 0.40475 6.94444
173 2DT5 NAD 0.0005144 0.42892 7.109
174 4GK9 MAN BMA MAN MAN MAN 0.03537 0.4001 7.16846
175 2DBZ NAP 0.0006133 0.43265 7.18563
176 1LDN NAD 0.0002828 0.44878 7.29167
177 4J4H 1J1 0.003887 0.42023 7.33591
178 4J4H NAI 0.003887 0.42023 7.33591
179 4JK3 NAD 0.001186 0.41685 7.33591
180 1TZD ADP 0.008008 0.44636 7.63636
181 4J1Q NDP 0.0000001631 0.56884 7.63889
182 4EUE NAI 0.00003051 0.45989 7.63889
183 1EBF NAD 0.00145 0.40832 7.63889
184 4U7W NDP 0.000000009538 0.61635 7.98611
185 3MJE NDP 0.00000001689 0.61161 7.98611
186 5KMS NAD 0.01285 0.40613 7.98611
187 1GY8 NAD 0.0000002207 0.57028 8.33333
188 1EQ2 NAP 0.0000003971 0.5375 8.33333
189 1Z45 NAD 0.0005693 0.46757 8.33333
190 1U8X NAD 0.001009 0.4258 8.33333
191 2PV7 NAD 0.001258 0.41906 8.68056
192 2UYQ SAM 0.01956 0.42067 9.02778
193 1EK6 NAI 0.0000008591 0.41903 9.02778
194 1EK6 UPG 0.000001053 0.41033 9.02778
195 4CJN QNZ 0.0315 0.40871 9.02778
196 3OA2 NAD 0.002036 0.4066 9.02778
197 5MDH NAD 0.0001317 0.45683 9.375
198 4MDH NAD 0.0003934 0.43852 9.375
199 1E5Q NDP 0.0005106 0.42943 9.375
200 3H8V ATP 0.0005336 0.40525 9.375
201 4GKV NAD 0.000712 0.40323 9.375
202 3CIF NAD 0.0004559 0.43764 9.72222
203 3CIF G3H 0.00335 0.41172 9.72222
204 3ORF NAD 0.000001202 0.52798 9.96016
205 1ORR NAD 0.00000006552 0.54529 10.0694
206 2VUT NAD 0.004628 0.41442 10.0694
207 5J60 FAD 0.007873 0.4021 10.0694
208 4X9M FAD 0.003846 0.41474 10.4167
209 4R1S NAP 0.00000005096 0.58213 10.7639
210 4K28 NAD 0.003031 0.41281 10.7639
211 3GFB NAD 0.0007056 0.42874 11.1111
212 2Q1S NAI 0.01069 0.4265 11.1111
213 5UAV TFB 0.002322 0.41923 11.1111
214 5UAV NDP 0.002322 0.41923 11.1111
215 2R4J 13P 0.01092 0.40558 11.1111
216 2R4J FAD 0.01092 0.40558 11.1111
217 5GT9 NAP 0.000000001788 0.65204 11.4068
218 1Y1P NMN AMP PO4 0.000002685 0.54227 11.8056
219 2PZM NAD 0.000004925 0.5361 11.8056
220 2PZM UDP 0.000004925 0.5361 11.8056
221 3A06 FOM 0.0009667 0.43444 11.8056
222 3A06 NDP 0.0009293 0.43262 11.8056
223 4E5N NAD 0.00225 0.41355 11.8056
224 3WMX NAD 0.000001421 0.5376 12.1528
225 2EXX NAP 0.0003401 0.41528 12.1528
226 2Q1W NAD 0.0000008949 0.50821 12.5
227 3LKZ SFG 0.006338 0.41171 12.8472
228 4JDR FAD 0.005861 0.40829 12.8472
229 3R75 PYR 0.03495 0.40754 12.8472
230 4EIP FAD 0.009925 0.40336 12.8472
231 4EIP K2C 0.009925 0.40336 12.8472
232 2X6T NAP 0.0000001701 0.57259 13.1944
233 5DN9 NAD 0.0009015 0.43183 13.1944
234 2HK9 ATR 0.007306 0.43137 13.1944
235 2OOR NAD 0.00784 0.40158 13.2184
236 2Y6Q FAD 0.001277 0.42454 13.5417
237 2Y6Q I7T 0.003059 0.42454 13.5417
238 2NAD NAD 0.002054 0.42018 13.5417
239 1E7S NAP 0.01117 0.41445 13.5417
240 4D3F NAP 0.00092 0.40492 13.8889
241 2VYN NAD 0.002567 0.40302 13.8889
242 3LTW HLZ 0.04489 0.4036 14.5833
243 3O26 NDP 0.00000006512 0.58881 14.9306
244 3CH6 311 0.00000001736 0.65894 15.035
245 3CH6 NAP 0.00000001736 0.65894 15.035
246 4K26 NDP 0.000000003547 0.60329 15.2174
247 4K26 SFF 0.00000001218 0.52587 15.2174
248 5L4S 6KX 0.0000003784 0.57224 15.2778
249 5L4S NAP 0.0000003784 0.57224 15.2778
250 5L53 NAP 0.0000003856 0.52756 15.2778
251 1VL0 NAI 0.000001138 0.52669 15.2778
252 3QV1 NAD 0.001583 0.40914 15.8537
253 2V3B FAD 0.005162 0.40644 16.3636
254 4O1M NAD 0.000003845 0.51989 17.0139
255 1GZ6 NAI 0.00000008691 0.55445 17.7083
256 5L4L NAP 0.0000005421 0.53371 17.7083
257 5L4L 7OX 0.00001267 0.51112 17.7083
258 1SNY NAP 0.01575 0.40169 17.9775
259 4J36 FAD 0.002727 0.41286 18.75
260 4J36 1HR 0.005585 0.41103 18.75
261 1HDO NAP 0.0000139 0.46107 19.4175
262 3GGO NAI 0.001121 0.43754 19.4444
263 3GGO ENO 0.001121 0.43754 19.4444
264 1FK8 NAD 0.00000000112 0.6381 19.4553
265 2DKN NAI 0.0000000002558 0.67971 20.7843
266 1XSE NDP 0.000000000657 0.68901 21.6949
267 2Q46 NAP 0.00000006347 0.57598 25.6917
268 4YAG NAI 0.00000001572 0.63659 27.4306
269 1N5D NDP 0.0000003108 0.56446 27.7778
270 4Q9N NAI 0.000001557 0.53711 28.1879
271 1ZBQ NAD 0.00000002001 0.56863 29.5139
272 4J7U NAP 0.0000003802 0.58015 29.8611
273 4J7U YTZ 0.0000003802 0.58015 29.8611
274 3RJ5 NAD 0.0000001661 0.50189 31.4961
275 2BD0 NAP 0.000000001892 0.65348 31.9672
276 1OAA OAA 0.002643 0.45384 32.0463
277 2GDZ NAD 0.0004184 0.47331 35.9551
278 1Z6Z NAP 0.0000002777 0.5643 36.5248
279 1W73 NAP 0.000000001342 0.67106 37.7483
280 1W8D NAP 0.0000000007707 0.63622 37.7483
281 4FC7 NAP 0.00000003021 0.62502 38.6282
282 4FC7 COA 0.00000003021 0.62502 38.6282
283 4D42 W0I 0.0000005308 0.58386 39.0071
284 4D42 NAP 0.0000005308 0.58386 39.0071
285 1W6U NAP 0.000000001234 0.67255 39.0728
286 2BGM NAJ 0.01962 0.42361 39.2086
287 2PD4 DCN 0.000003042 0.53274 39.6364
288 2PD4 NAD 0.000003357 0.53103 39.6364
289 3V1U NAD 0.001354 0.44531 39.9306
290 4OSP NAP 0.00000000004627 0.69293 40.3042
291 3OIG NAD 0.03244 0.41464 40.6015
292 4O0L NDP 0.0000000002704 0.64337 40.7273
293 3GEG NAD 0.001606 0.44532 41.2955
294 1BDB NAD 0.01248 0.44028 41.5162
295 1JA9 NDP 0.0007188 0.49783 41.6058
296 3WXB NDP 0.00000008641 0.55405 41.9355
297 1U7T NAD 0.00000001047 0.61479 42.1456
298 1E3W NAD 0.000000004356 0.60956 42.1456
299 1U7T TDT 0.000000004386 0.52747 42.1456
300 1E6W NAD 0.000000003969 0.61131 42.6923
301 1QG6 TCL 0.000002063 0.55157 42.9119
302 1QG6 NAD 0.000002063 0.55157 42.9119
303 5CG1 NAD BBN 0.000003266 0.56179 43.4028
304 4OHU 2TK 0.00000373 0.40282 43.4028
305 4OHU NAD 0.00000373 0.40282 43.4028
306 1NFQ NAI 0.00000000114 0.66212 43.4615
307 2Q2V NAD 0.0001002 0.50463 43.5294
308 2WYV NAD 0.000006208 0.4958 43.6782
309 2JAH NDP 0.00000001538 0.58118 43.7247
310 1IY8 NAD 0.000000001928 0.65076 43.8202
311 4ITU 1HS 0.000000002374 0.67008 43.8662
312 4ITU NAI 0.0000000008222 0.67008 43.8662
313 3OJF NDP 0.000001361 0.54663 43.9689
314 3OJF IMJ 0.000002404 0.54606 43.9689
315 1YXM ADE 0.00007073 0.54425 44.0972
316 2JAP NDP 0.000000005228 0.59775 44.1296
317 1G0N PHH 0.00002923 0.53924 44.1696
318 1G0N NDP 0.00002894 0.53544 44.1696
319 1X1T NAD 0.0006445 0.50144 44.2308
320 5ITV NAI 0.0000000002589 0.68485 44.3137
321 3ICC NAP 0.00003385 0.5235 44.3137
322 3VZS NAP 0.000000008981 0.50397 44.358
323 3VZS CAA 0.00000003567 0.42213 44.358
324 3QWI NAP 0.00000000006254 0.71164 44.4444
325 3QWI CUE 0.0000000002036 0.71164 44.4444
326 3A28 NAD 0.000000002535 0.61838 44.5736
327 4FN4 NAD 0.0000000005613 0.66915 44.8819
328 1AE1 NAP 0.000000000796 0.67064 45.0549
329 2ZAT NAP 0.00000003925 0.57468 45.3846
330 5EPO NAP 0.0000003269 0.56155 45.4198
331 4ZA2 NAD 0.000000004853 0.63021 45.4545
332 1XG5 NAP 0.000000003418 0.64104 45.5197
333 2DTX BMA 0.0009854 0.46881 45.8333
334 3AFN NAP 0.0000000003198 0.68626 46.124
335 1ZEM NAD 0.000000002126 0.64837 46.1832
336 3NUG NAD 0.0000000003747 0.67858 46.5587
337 5T2U NAP 0.0000000003303 0.68571 46.7742
338 1VL8 NAP 0.000000001307 0.60233 46.8165
339 3O03 NAP 0.00135 0.44697 46.875
340 2AE2 NAP 0.0000000006962 0.68799 46.9231
341 2AE2 PTO 0.0000000006962 0.68799 46.9231
342 2EWM NAD 0.001103 0.45667 46.988
343 3AY6 NAI 0.000000003878 0.55433 47.2119
344 3AY6 BGC 0.00000001595 0.47278 47.2119
345 1O5I NAD 0.000008913 0.53689 47.3896
346 1H5Q NAP 0.0000000001186 0.65546 47.5472
347 2CFC NAD 0.000000001403 0.65108 47.6
348 2WSB NAD 0.00000001126 0.63901 47.6378
349 1XKQ NDP 0.000000001791 0.59651 47.8571
350 2B4Q NAP 0.007797 0.41874 48.1884
351 3D3W NAP 0.000000002686 0.6498 48.3607
352 1PR9 NAP 0.0005698 0.47184 48.3607
353 3U4C NDP 0.002371 0.43957 48.3986
354 4NBW NAD 0.00000001622 0.60746 48.6381
355 4QED NAP 0.000000008437 0.62335 48.7903
356 3OID NDP 0.0000000000524 0.71725 48.8372
357 4NBT NAD 0.000000001897 0.63232 49.1667
358 2AG5 NAD 0.0000003118 0.56234 49.187
359 1GEE NAD 0.000000003716 0.61188 49.4253
360 4NBU NAI 0.0000000004461 0.67562 50
Pocket No.: 5; Query (leader) PDB : 4CLO; 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: 4clo.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4CLO; Ligand: XP0; 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: 4clo.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4CLO; 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: 4clo.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4CLO; Ligand: XP0; 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: 4clo.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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