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: 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
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: 40
This union binding pocket(no: 1) in the query (biounit: 2wd7.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WQP WQP 0.04247 0.40372 1.49254
2 2PZM UDP 0.04193 0.41616 2.61194
3 2PZM NAD 0.04193 0.41616 2.61194
4 2V77 PAY 0.001585 0.46444 2.98507
5 4OYA 1VE 0.04165 0.43015 2.98507
6 4TQG NDP 0.02219 0.41919 3.35821
7 4WQM FAD 0.02816 0.40327 3.73134
8 3FWN ATR 0.04684 0.41163 4.10448
9 1EM6 NBG 0.0105 0.44599 4.2503
10 2WYA HMG 0.04536 0.40368 4.85075
11 3AKK ADP 0.01814 0.40274 4.85075
12 4PVD NDP 0.004887 0.45444 5.22388
13 1KBJ FMN 0.01355 0.42975 5.22388
14 2UUU FAD 0.04486 0.40396 5.22388
15 3D5Z FUB AHR AHR 0.01689 0.41185 5.59701
16 2BIF SIN 0.03872 0.40146 5.59701
17 2RDT 2RD 0.04469 0.40165 6.34328
18 2P6W FLC 0.011 0.41921 6.57277
19 3HVJ 705 0.03777 0.41092 6.78733
20 2B9W FAD 0.02301 0.42635 7.08955
21 3AI7 TPP 0.02526 0.41184 8.58209
22 1X1Z BMP 0.03431 0.40725 8.73016
23 2QTZ NAP 0.0359 0.41736 9.70149
24 2QTZ FAD 0.01929 0.41332 9.70149
25 4J1Q NDP 0.02454 0.40638 11.9403
26 3ZF8 GDP 0.01548 0.40431 13.806
27 4J7U NAP 0.02114 0.42429 32.0896
28 4J7U YTZ 0.02114 0.42429 32.0896
29 1W6U HXC 0.0201 0.40325 39.0728
30 4FC7 COA 0.008323 0.45214 39.9254
31 4FC7 NAP 0.008323 0.45214 39.9254
32 1G0N NDP 0.007176 0.44117 45.1493
33 1G0N PHH 0.008164 0.44 45.1493
34 5THQ NDP 0.01336 0.433 45.1493
35 3NUG NAD 0.006084 0.43521 46.5587
36 1ZK4 NAP 0.01152 0.42725 47.012
37 2AE2 NAP 0.04933 0.4004 47.3077
38 2WSB NAD 0.01139 0.43188 47.6378
39 1PR9 NAP 0.03415 0.40247 48.3607
40 4NBW NAD 0.00573 0.43805 48.6381
Pocket No.: 2; Query (leader) PDB : 2WD7; Ligand: NAP; Similar sites found: 405
This union binding pocket(no: 2) in the query (biounit: 2wd7.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5CLO NS8 0.0424 0.40296 None
2 1GV0 NAD 0.0001852 0.45098 1.1194
3 4BWL MN9 0.006086 0.44977 1.1194
4 1LDM NAD 0.0009031 0.41901 1.1194
5 3GU3 SAH 0.02858 0.40274 1.1194
6 1ZGA SAH 0.005365 0.4309 1.49254
7 5E8J SAH 0.01175 0.41451 1.49254
8 5D4V SAH 0.006411 0.40664 1.49254
9 5ULP KB1 0.006599 0.40041 1.49254
10 4PIV NDP 0.0000001079 0.57687 1.86567
11 3TTM PUT 0.005586 0.43908 1.86567
12 2IXB NAD 0.0006366 0.41995 1.86567
13 2G5C NAD 0.0009417 0.41824 1.86567
14 3B1F NAD 0.00006361 0.49161 2.23881
15 5F5N NAD 0.0001082 0.46554 2.23881
16 2YVJ NAI 0.002685 0.43321 2.23881
17 5JE8 NAD 0.0009775 0.43104 2.23881
18 1I0Z NAI 0.0005079 0.42813 2.23881
19 1KYZ SAH 0.003697 0.42696 2.23881
20 2JJQ SAH 0.007663 0.42345 2.23881
21 4XB2 NDP 0.0003676 0.42057 2.23881
22 4XB2 HSE 0.001379 0.42037 2.23881
23 3CMC NAD 0.007745 0.41776 2.23881
24 2JL1 NAP 0.0004468 0.41392 2.23881
25 2CDU FAD 0.002805 0.4133 2.23881
26 2QRK AMP 0.003636 0.41106 2.23881
27 3A4T SFG 0.006549 0.40625 2.23881
28 3WLE NAD 0.005493 0.40181 2.23881
29 4BV6 FAD 0.007976 0.40047 2.23881
30 3ORF NAD 0.0000008558 0.53826 2.39044
31 3CBG SAH 0.01191 0.40726 2.58621
32 3MJE NDP 0.00000002211 0.60106 2.61194
33 1ORR NAD 0.00000007698 0.58668 2.61194
34 2FR1 NDP 0.0000001788 0.54206 2.61194
35 2YY7 NAD 0.000001777 0.53011 2.61194
36 2PZM UDP 0.000006985 0.52553 2.61194
37 2PZM NAD 0.000006985 0.52553 2.61194
38 1WVG APR 0.00001489 0.50393 2.61194
39 1PL6 NAD 0.0002412 0.47129 2.61194
40 1V6A TRE 0.00246 0.46963 2.61194
41 9LDT NAD 0.0001519 0.45584 2.61194
42 2F1K NAP 0.0003285 0.44654 2.61194
43 9LDB NAD 0.000131 0.44476 2.61194
44 1O6Z NAD 0.0007963 0.43797 2.61194
45 4N9Z V3L 0.009655 0.43601 2.61194
46 1HYH NAD 0.0003796 0.42812 2.61194
47 2O4C NAD 0.0008079 0.42794 2.61194
48 4ZGS NAD 0.0003066 0.42604 2.61194
49 4J36 FAD 0.001322 0.4224 2.61194
50 4J36 1HR 0.003139 0.41867 2.61194
51 4D79 ATP 0.008042 0.41173 2.61194
52 1U1I NAD 0.0006152 0.40835 2.61194
53 1HDG NAD 0.004366 0.40494 2.61194
54 1PL6 572 0.001319 0.4036 2.61194
55 1GQ2 NAP 0.00357 0.40042 2.61194
56 1ZMD NAI 0.006669 0.40023 2.61194
57 4TTB FMN 0.006494 0.4194 2.64151
58 3W9F I3P 0.03517 0.41894 2.69231
59 3MB5 SAM 0.007181 0.40167 2.7451
60 2DC1 NAD 0.0007026 0.43036 2.9661
61 4GLL NAD 0.0000001168 0.57764 2.98507
62 1KEW NAD 0.000007279 0.53326 2.98507
63 1KEW TYD 0.000007478 0.53165 2.98507
64 5MDH NAD 0.0001139 0.46097 2.98507
65 4MDH NAD 0.0002647 0.44679 2.98507
66 2DFV NAD 0.0006478 0.43173 2.98507
67 3KB6 NAD 0.0007785 0.42864 2.98507
68 3G2O SAM 0.00423 0.42432 2.98507
69 5H81 NAP 0.002944 0.421 2.98507
70 3L9W AMP 0.0007537 0.41707 2.98507
71 1F8G NAD 0.004405 0.41357 2.98507
72 1OMO NAD 0.003559 0.41139 2.98507
73 3L9W GSH 0.002574 0.40583 2.98507
74 1UP7 NAD 0.001559 0.4044 2.98507
75 1J5P NAD 0.0008242 0.42768 3.16206
76 4TQG NDP 0.00000005703 0.58304 3.35821
77 1SNY NAP 0.000006358 0.49673 3.35821
78 3A4V PYR 0.0000007596 0.49464 3.35821
79 3A4V NAD 0.0000007596 0.49464 3.35821
80 1J0X NAD 0.0009688 0.43925 3.35821
81 2VHW NAI 0.0007794 0.43516 3.35821
82 1I2B NAD 0.000001168 0.42106 3.35821
83 1MV8 NAD 0.00181 0.41732 3.35821
84 1SW1 PBE 0.03005 0.41096 3.35821
85 2Y6Q FAD 0.0008707 0.40965 3.35821
86 1H9A NAP 0.003107 0.40921 3.35821
87 1NVM NAD 0.001543 0.4059 3.35821
88 2IF8 ADP 0.04025 0.40259 3.35821
89 1R18 SAH 0.006541 0.40627 3.52423
90 3ICS ADP 0.0008679 0.47392 3.73134
91 3ICT ADP 0.001646 0.46028 3.73134
92 2UYQ SAM 0.0145 0.42969 3.73134
93 1CER NAD 0.0008915 0.42945 3.73134
94 3BAZ NAP 0.001121 0.42865 3.73134
95 3EVG SAH 0.003547 0.42776 3.73134
96 2P41 SAH 0.006581 0.41566 3.73134
97 1YY5 FAD 0.008408 0.40228 3.73134
98 1RSG FAD 0.007667 0.4021 3.73134
99 3ICR FAD 0.006007 0.40136 3.73134
100 3S5W FAD 0.003989 0.40126 3.73134
101 1F5V FMN 0.01383 0.40109 3.75
102 1E6E FAD 0.002351 0.41632 3.90625
103 1R6D NAD 0.000001632 0.56231 4.10448
104 1R6D DAU 0.000004111 0.54461 4.10448
105 1BXK NAD 0.0000005928 0.54433 4.10448
106 1LTH NAD 0.0002073 0.46184 4.10448
107 1P77 ATR 0.01198 0.43071 4.10448
108 5LD5 NAD 0.001705 0.4277 4.10448
109 4RQU NAD 0.0008818 0.42356 4.10448
110 1V59 FAD 0.005061 0.41212 4.10448
111 4EIP K2C 0.007033 0.40717 4.10448
112 4EIP FAD 0.006452 0.40695 4.10448
113 4MIG G3F 0.008586 0.40529 4.10448
114 4NZ6 DGL 0.04152 0.40281 4.10448
115 1A99 PUT 0.02915 0.40191 4.10448
116 1PZG A3D 0.0002277 0.41182 4.22961
117 5L4L NAP 0.0000002996 0.57782 4.27632
118 5L4L 7OX 0.000009477 0.45562 4.27632
119 5MSO NAP 0.0000006389 0.55336 4.47761
120 3WMX NAD 0.000002155 0.53256 4.47761
121 3VPH NAD 0.0001116 0.43738 4.47761
122 3T31 DCQ 0.003336 0.42772 4.47761
123 3T31 FAD 0.003066 0.42772 4.47761
124 5KKA 6V0 0.0003026 0.42718 4.47761
125 3VPH OXM 0.0002313 0.41875 4.47761
126 3SQP FAD 0.03925 0.41477 4.47761
127 5U5G NAP 0.001535 0.41439 4.47761
128 1GET NAP 0.01273 0.40974 4.47761
129 4BG4 ARG 0.03268 0.40733 4.47761
130 4BHL ARG 0.03127 0.40252 4.47761
131 1GET FAD 0.01936 0.40078 4.47761
132 1JNR FAD 0.01482 0.4097 4.66667
133 1WDK NAD 0.0008598 0.44007 4.85075
134 3ABI NAD 0.0002774 0.43786 4.85075
135 2C5A GDC 0.0000003566 0.43281 4.85075
136 2C5A NAD 0.0000003566 0.43281 4.85075
137 4L8V NAP 0.0007188 0.42844 4.85075
138 4CNK FAD 0.001504 0.42625 4.85075
139 2BRY FAD 0.001955 0.4158 4.85075
140 1MO9 FAD 0.01488 0.41173 4.85075
141 4K28 NAD 0.003076 0.41105 4.85075
142 3X01 AMP 0.03195 0.40978 4.85075
143 1X7D NAD 0.002099 0.4092 4.85075
144 5X20 NAD 0.004728 0.40355 4.85075
145 3RFV NAI 0.000001304 0.53614 4.86891
146 3RFV 15L 0.00003379 0.48546 4.86891
147 1LSS NAD 0.0008179 0.44837 5
148 3QX9 ATP 0.01432 0.42764 5.07246
149 4PVD NDP 0.0000001671 0.55401 5.22388
150 5IN4 6CK 0.00009703 0.53646 5.22388
151 5IN4 NAP 0.00009884 0.53646 5.22388
152 2PK3 A2R 0.00001165 0.53369 5.22388
153 5IN4 GDP 0.0001101 0.53315 5.22388
154 2Q1W NAD 0.0000005448 0.52507 5.22388
155 1WMA NDP 0.000002048 0.44841 5.22388
156 1WMA AB3 0.000002048 0.44841 5.22388
157 3V1Y NAD 0.0004533 0.44102 5.22388
158 3NJ4 AFX 0.01159 0.42915 5.22388
159 3NJ4 NAD 0.01221 0.42813 5.22388
160 1HKU NAD 0.0007339 0.41774 5.22388
161 2V3A FAD 0.004753 0.40645 5.22388
162 1MUU NAD 0.004894 0.40295 5.22388
163 2DBZ NAP 0.0008912 0.42338 5.38922
164 5TCI MLI 0.03052 0.40443 5.43478
165 3WV8 ATP 0.001349 0.44273 5.50459
166 2FHE GSH 0.04364 0.40213 5.55556
167 2Q1S NAI 0.0000008517 0.56233 5.59701
168 3H8V ATP 0.0005063 0.46581 5.59701
169 5L95 AMP 0.000647 0.4568 5.59701
170 3GFB NAD 0.0006467 0.43176 5.59701
171 2B4R NAD 0.0007436 0.41809 5.59701
172 4PLG NAI 0.0001498 0.41759 5.59701
173 5JJR SAH 0.008832 0.40989 5.59701
174 2B4R AES 0.001939 0.40653 5.59701
175 3LAD FAD 0.006811 0.40417 5.59701
176 2BKA NDP 0.00001886 0.48713 5.78512
177 3KO8 NAD 0.00000003763 0.56474 5.97015
178 4ZRN NAD 0.00000003705 0.54926 5.97015
179 1RPN NDP 0.000001714 0.48423 5.97015
180 1DKU AP2 0.005352 0.45763 5.97015
181 4ZRN UPG 0.0000004074 0.44549 5.97015
182 1GUZ NAD 0.0002465 0.44463 5.97015
183 1UDB NAD 0.0000004174 0.43808 5.97015
184 1C1X NAD 0.001372 0.42206 5.97015
185 1BW9 NAD 0.003339 0.41868 5.97015
186 1L7E NAI 0.003286 0.41281 5.97015
187 2I3G NAP 0.001501 0.40703 5.97015
188 5JAQ NAI 0.0003087 0.40464 5.97015
189 4W6Z 8ID 0.00589 0.40062 5.97015
190 4HXY NDP 0.00000005872 0.56649 6.34328
191 1RKX NAD 0.0000002427 0.54441 6.34328
192 2V6G NAP 0.000008323 0.50433 6.34328
193 2HK9 ATR 0.004429 0.44368 6.34328
194 2CVQ NDP 0.0004265 0.43557 6.34328
195 1YKJ FAD 0.003163 0.43229 6.34328
196 3H9E NAD 0.001139 0.42525 6.34328
197 1WP4 NDP 0.001458 0.41808 6.34328
198 4WNP 3RJ 0.01283 0.41641 6.34328
199 2DKH FAD 0.002133 0.41433 6.34328
200 2DKH 3HB 0.004222 0.40954 6.34328
201 2HK9 NAP 0.004867 0.40305 6.34328
202 5CAE COA 0.002707 0.41625 6.38978
203 2AJH MET 0.03302 0.40504 6.63265
204 1B8U NAD 0.0004582 0.45925 6.68693
205 1SB8 UD2 0.0000004761 0.58321 6.71642
206 1SB8 NAD 0.0000006026 0.57391 6.71642
207 3LU1 NAD 0.0000001447 0.55942 6.71642
208 3OJO NAD 0.001093 0.43573 6.71642
209 1ZQ9 SAM 0.002659 0.4334 6.71642
210 1X14 NAD 0.003856 0.42982 6.71642
211 1U8X NAD 0.0009188 0.42893 6.71642
212 4CJX NAP 0.002082 0.41786 6.71642
213 2NU8 COA 0.00378 0.4047 6.71642
214 3HVJ 705 0.00341 0.41108 6.78733
215 1EZ4 NAD 0.0005231 0.43857 7.08955
216 1KYQ NAD 0.003399 0.43234 7.08955
217 3OA2 NAD 0.001556 0.41416 7.08955
218 1OC2 NAD 0.000003782 0.40901 7.08955
219 1OC2 TDX 0.000003782 0.40901 7.08955
220 1DJN ADP 0.005957 0.40506 7.08955
221 2DT5 NAD 0.0003101 0.44084 7.109
222 4J4H 1J1 0.003501 0.41952 7.33591
223 4J4H NAI 0.003501 0.41952 7.33591
224 4JK3 NAD 0.001023 0.41504 7.33591
225 3UOY NAP 0.003663 0.43224 7.46269
226 2A92 NAI 0.0002515 0.42911 7.46269
227 4U7W NDP 0.00000002083 0.60571 7.83582
228 2HJR APR 0.00007223 0.48482 7.83582
229 1TZD ADP 0.006979 0.45219 7.83582
230 1LDN NAD 0.0002974 0.44463 7.83582
231 1UXG NAD 0.0001333 0.41503 7.83582
232 2D2I NAP 0.004495 0.40724 8.1579
233 1EBF NAD 0.001456 0.40432 8.20895
234 1D7O NAD 0.0000008121 0.48898 8.58209
235 3LKZ SFG 0.00784 0.40899 8.58209
236 1DCP HBI 0.01427 0.42484 8.65385
237 1Z45 NAD 0.0000001822 0.55574 8.95522
238 2X6T NAP 0.0000003391 0.54554 8.95522
239 1GY8 NAD 0.0000003034 0.53996 8.95522
240 1EQ2 NAP 0.0000006813 0.53422 8.95522
241 2BH9 NAP 0.008107 0.41852 8.95522
242 3B1J NAD 0.002258 0.40417 9.14454
243 4EUE NAI 0.00002554 0.48728 9.32836
244 1V35 NAI 0.000006369 0.44597 9.32836
245 4KOA NDP 0.002312 0.44004 9.32836
246 2PV7 NAD 0.0009236 0.42576 9.32836
247 3CIF NAD 0.0004047 0.43644 9.70149
248 1EK6 NAI 0.000001431 0.41782 9.70149
249 3CIF G3H 0.003029 0.41083 9.70149
250 1EK6 UPG 0.000001519 0.41028 9.70149
251 2GAG NAD 0.005041 0.40437 10
252 4E13 NAD 0.001459 0.43751 10.0746
253 1E5Q NDP 0.0006391 0.42888 10.0746
254 4GKV NAD 0.0006634 0.4071 10.0746
255 1A5Z NAD 0.00006589 0.49097 10.3448
256 3AD8 NAD 0.004192 0.40413 10.3448
257 1SOW NAD 0.0001789 0.43543 10.4478
258 1Y1P NMN AMP PO4 0.000002139 0.5484 10.8209
259 1O0S NAI 0.006437 0.40365 10.8209
260 4NEC SAH 0.02173 0.4016 10.8209
261 2VUT NAD 0.006337 0.4099 11.194
262 5GT9 NAP 0.000000002415 0.61642 11.4068
263 4R1S NAP 0.00000006318 0.59296 11.5672
264 4J1Q NDP 0.0000001467 0.56243 11.9403
265 2EXX NAP 0.0004111 0.41537 11.9403
266 2VYN NAD 0.002327 0.4075 12.6866
267 4K5S FAD 0.001125 0.40186 13.0597
268 2C29 NAP 0.0000001946 0.4749 13.4328
269 2C29 DQH 0.0000005593 0.46193 13.4328
270 1HYE NAP 0.006442 0.40364 13.4328
271 2HMT NAI 0.0006413 0.44908 13.8889
272 5DN9 NAD 0.0008633 0.40767 14.1791
273 1E7S NAP 0.0000002944 0.56213 14.5522
274 2NAD NAD 0.002618 0.41331 14.5522
275 1DSS NAD 0.000347 0.44909 14.9254
276 4D3F NAP 0.0007697 0.44571 14.9254
277 2OOR NAD 0.005462 0.4096 14.9425
278 1VL0 NAI 0.000001483 0.51533 15.0685
279 4K26 NDP 0.00000000548 0.60311 15.2985
280 4K26 SFF 0.00000002271 0.52488 15.2985
281 3CH6 NAP 0.00000002689 0.64488 15.6716
282 3CH6 311 0.00000002689 0.64488 15.6716
283 3QV1 NAD 0.001062 0.42959 15.8537
284 3O26 NDP 0.00000007204 0.58144 16.0448
285 5L53 NAP 0.0000002722 0.59201 16.4179
286 1XSE NDP 0.0000000013 0.55279 16.4179
287 5L4S 6KX 0.0000003566 0.49831 16.4179
288 5L4S NAP 0.0000003566 0.49831 16.4179
289 2F5Z FAD 0.006374 0.40625 17.1875
290 2IZ1 ATR 0.01894 0.41786 17.5373
291 2FKA BEF 0.03187 0.41521 17.8295
292 4O1M NAD 0.000005563 0.501 18.2836
293 1GZ6 NAI 0.0000001091 0.55619 19.0299
294 1HDO NAP 0.00003405 0.45272 19.4175
295 1FK8 NAD 0.000000001577 0.66336 19.4553
296 2DKN NAI 0.0000000003768 0.66603 20.7843
297 3WXB NDP 0.00000007863 0.55886 25.3731
298 2Q46 NAP 0.0000001121 0.57187 25.6917
299 4ITU NAI 0.000000002584 0.598 26.4925
300 4ITU 1HS 0.000000007303 0.52321 26.4925
301 3TN7 NJP 0.00000001789 0.60688 27.2374
302 1A27 NAP 0.000003294 0.50941 28.3582
303 3HB5 NAP 0.00000002985 0.47719 28.3582
304 1N5D NDP 0.0000003204 0.53879 29.4776
305 4YAG NAI 0.00000002904 0.50674 29.4776
306 1ZBQ NAD 0.00000002762 0.56948 30.597
307 4Q9N NAI 0.000001685 0.531 31.3433
308 3RJ5 NAD 0.0000002996 0.49867 31.4961
309 2BD0 NAP 0.000000003633 0.60139 31.9672
310 1OAA OAA 0.00000003006 0.49857 32.0463
311 4J7U YTZ 0.000000598 0.56706 32.0896
312 4J7U NAP 0.000000598 0.56706 32.0896
313 1Z6Z NAP 0.0000004839 0.54979 32.0896
314 2GDZ NAD 0.000000003839 0.63015 34.8315
315 4OHU NAD 0.000003876 0.40574 37.0242
316 4OHU 2TK 0.000003876 0.40574 37.0242
317 1W8D NAP 0.000000000858 0.68167 37.7483
318 1W73 NAP 0.000000001348 0.67366 37.7483
319 1W6U NAP 0.000000001372 0.61657 39.0728
320 2BGM NAJ 0.00000004154 0.5772 39.2086
321 4OSP NAP 0.0000000001209 0.68483 39.924
322 4FC7 NAP 0.00000005306 0.60929 39.9254
323 4FC7 COA 0.00000005306 0.60929 39.9254
324 3OIG NAD 0.000001265 0.53665 40.6015
325 1XG5 NAP 0.000000005893 0.60211 40.6716
326 2PD4 DCN 0.000004285 0.52231 40.6716
327 2PD4 NAD 0.000004921 0.51997 40.6716
328 4O0L NDP 0.0000000006447 0.6369 40.7273
329 4D42 W0I 0.0000005715 0.57745 41.0448
330 4D42 NAP 0.0000005715 0.57745 41.0448
331 3GEG NAD 0.000000001264 0.63948 41.2955
332 1JA9 NDP 0.0000000006948 0.66358 41.6058
333 2B4Q NAP 0.0000000112 0.60072 41.791
334 5CG1 NAD BBN 0.000003171 0.40764 41.791
335 1U7T NAD 0.00000001098 0.61648 42.1456
336 1E3W NAD 0.000000007515 0.60713 42.1456
337 1U7T TDT 0.000000005364 0.53075 42.1456
338 3RKR NAP 0.00001836 0.56338 42.1642
339 3ZV6 NAD 0.0000001271 0.49278 42.1642
340 3ZV6 4HB 0.0000001392 0.48673 42.1642
341 1E6W NAD 0.000000004918 0.61404 42.3077
342 4KWI NAP 0.00000000003875 0.59682 42.5856
343 4KWI 1TJ 0.00000000004376 0.58791 42.5856
344 3VZS NAP 0.00000002146 0.50038 42.8016
345 3VZS CAA 0.00000008367 0.42065 42.8016
346 3V1U NAD 0.000000001208 0.668 42.9104
347 3O03 NAP 0.000000001737 0.65446 42.9104
348 1BDB NAD 0.0000004904 0.52021 42.9104
349 2RH4 EMO 0.000000005868 0.50833 42.9104
350 1QG6 NAD 0.000002711 0.44598 42.9119
351 1QG6 TCL 0.000002711 0.44598 42.9119
352 1IY8 NAD 0.000000002651 0.61461 43.0712
353 3U4C NDP 0.0000006122 0.5438 43.2836
354 2JAH NDP 0.00000002554 0.57921 43.3198
355 1NFQ NAI 0.000000001957 0.64621 43.4615
356 2Q2V NAD 0.0000000008365 0.66285 43.5294
357 2WYV NAD 0.000007974 0.49557 43.6782
358 2JAP NDP 0.000000008276 0.59668 43.7247
359 3ICC NAP 0.000000000008997 0.69109 43.9216
360 3OJF IMJ 0.000002813 0.53866 43.9689
361 3OJF NDP 0.000001696 0.53806 43.9689
362 3SJU NDP 0.000000007301 0.5988 44.0299
363 1UZN NAP 0.000006286 0.44494 44.1296
364 1X1T NAD 0.000000001055 0.6115 44.2308
365 1H5Q NAP 0.0000000002199 0.65342 44.5283
366 3A28 NAD 0.00000000528 0.6129 44.5736
367 2ZAT NAP 0.00000006482 0.57252 44.6154
368 5ITV NAI 0.0000000005461 0.63953 44.7059
369 3QWI CUE 0.0000000004257 0.69149 44.7761
370 3QWI NAP 0.0000000001316 0.69149 44.7761
371 4FN4 NAD 0.0000000009899 0.63922 44.8819
372 2DTX BMA 0.000000006679 0.54025 45.0758
373 1G0N PHH 0.0000000001856 0.70591 45.1493
374 1G0N NDP 0.0000000001591 0.70235 45.1493
375 5THQ NDP 0.0000000001686 0.68208 45.1493
376 5EPO NAP 0.0000004881 0.53989 45.4198
377 4ZA2 NAD 0.000000009448 0.61277 45.4545
378 1AE1 NAP 0.000000002128 0.64713 45.8955
379 1YXM ADE 0.00006667 0.5476 45.8955
380 3AFN NAP 0.0000000006488 0.66713 46.124
381 1ZEM NAD 0.000000002505 0.64819 46.1832
382 1O5I NAD 0.000005145 0.54933 46.1847
383 1XHL NDP 0.00000001012 0.61865 46.2687
384 5T2U NAP 0.0000000008193 0.61408 46.371
385 3NUG NAD 0.000000000811 0.65852 46.5587
386 1UAY ADN 0.00079 0.47084 46.6942
387 1VL8 NAP 0.000000002173 0.60072 46.8165
388 2EWM NAD 0.000000004256 0.60737 46.988
389 1ZK4 NAP 0.00000001504 0.62034 47.012
390 2AE2 NAP 0.000000001505 0.66765 47.3077
391 2AE2 PTO 0.000000001505 0.55534 47.3077
392 3AY6 NAI 0.000000008265 0.55069 47.3881
393 3AY6 BGC 0.00000003272 0.47097 47.3881
394 2CFC NAD 0.000000002096 0.63766 47.6
395 2WSB NAD 0.000000015 0.62785 47.6378
396 1XKQ NDP 0.000000003629 0.59264 48.1343
397 1PR9 NAP 0.000000001646 0.65145 48.3607
398 3D3W NAP 0.000000004692 0.58942 48.3607
399 4NBW NAD 0.00000002553 0.59064 48.6381
400 4QED NAP 0.00000001377 0.60893 48.7903
401 3OID NDP 0.00000000008395 0.64755 48.8372
402 4NBT NAD 0.000000004438 0.62526 49.1667
403 2AG5 NAD 0.0000005122 0.54885 49.187
404 1GEE NAD 0.000000004773 0.61421 49.4253
405 4NBU NAI 0.000000001107 0.6284 49.6
Pocket No.: 3; Query (leader) PDB : 2WD7; 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: 2wd7.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2WD7; Ligand: VGD; 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: 2wd7.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2WD7; 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: 2wd7.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2WD7; Ligand: VGD; 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: 2wd7.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2WD7; Ligand: VGD; 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: 2wd7.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2WD7; Ligand: NAP; 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: 2wd7.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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