Receptor
PDB id Resolution Class Description Source Keywords
3JQ9 2.3 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA BRUCEI IN TERNARY COMPLEX WITH COFACTOR (NADP+)A ND INHIBITOR 2-AMINO-6-(1,3-BENZODIOXOL-5-YL)-4-OXO-4,7- DI HYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE (AX1) TRYPANOSOMA BRUCEI PTERIDINE REDUCTASE PTR1 TRYPANOSOMA BRUCEI SHORT CHAIN DEHYDROGENASE INHIBITOR OXIDOREDUCTASE
Ref.: STRUCTURE-BASED DESIGN OF PTERIDINE REDUCTASE INHIBITORS TARGETING AFRICAN SLEEPING SICKNESS AND THE LEISHMANIASES. J.MED.CHEM. V. 53 221 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AX1 A:270;
B:270;
C:270;
D:270;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 0.4 uM
295.253 C14 H9 N5 O3 c1cc2...
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(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3JQ9 2.3 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA BRUCEI IN TERNARY COMPLEX WITH COFACTOR (NADP+)A ND INHIBITOR 2-AMINO-6-(1,3-BENZODIOXOL-5-YL)-4-OXO-4,7- DI HYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE (AX1) TRYPANOSOMA BRUCEI PTERIDINE REDUCTASE PTR1 TRYPANOSOMA BRUCEI SHORT CHAIN DEHYDROGENASE INHIBITOR OXIDOREDUCTASE
Ref.: STRUCTURE-BASED DESIGN OF PTERIDINE REDUCTASE INHIBITORS TARGETING AFRICAN SLEEPING SICKNESS AND THE LEISHMANIASES. J.MED.CHEM. V. 53 221 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3JQ9 Ki = 0.4 uM AX1 C14 H9 N5 O3 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 3JQ9 Ki = 0.4 uM AX1 C14 H9 N5 O3 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 3JQ9 Ki = 0.4 uM AX1 C14 H9 N5 O3 c1cc2c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AX1; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 AX1 1 1
2 DX7 0.591549 0.810345
3 DX8 0.581081 0.836066
4 JU2 0.430556 0.698413
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 : 3JQ9; Ligand: AX1; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3jq9.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3JQ9; Ligand: AX1; Similar sites found: 23
This union binding pocket(no: 2) in the query (biounit: 3jq9.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OYA 1VE 0.02668 0.43355 2.43056
2 1NV8 SAM 0.02724 0.40762 3.87324
3 1NV8 MEQ 0.03124 0.40328 3.87324
4 4PIV 2W4 0.009621 0.41515 4.39394
5 4PIV NDP 0.03231 0.40608 4.39394
6 1SB8 UD2 0.03747 0.4201 6.25
7 1SB8 NAD 0.0429 0.41398 6.25
8 3CH6 311 0.03245 0.42876 15.035
9 3CH6 NAP 0.03245 0.42876 15.035
10 4FC7 COA 0.02159 0.42629 38.6282
11 4FC7 NAP 0.02159 0.42629 38.6282
12 1W6U HXC 0.007902 0.42663 39.0728
13 4OSP 2V4 0.004552 0.42446 40.3042
14 1NFQ NAI 0.03526 0.40519 43.4615
15 1G0N NDP 0.04258 0.40678 44.1696
16 3AI3 SOL 0.004155 0.4264 44.4867
17 2DTX BMA 0.01813 0.42767 45.8333
18 3NUG NAD 0.01748 0.42009 46.5587
19 2AE2 NAP 0.0204 0.42585 46.9231
20 1ZK4 NAP 0.005165 0.45361 47.4104
21 2CFC KPC 0.01567 0.40033 47.6
22 2WSB NAD 0.02096 0.42522 47.6378
23 4NBW NAD 0.007632 0.43493 48.6381
Pocket No.: 3; Query (leader) PDB : 3JQ9; Ligand: AX1; 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: 3jq9.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3JQ9; Ligand: AX1; 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: 3jq9.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3JQ9; 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: 3jq9.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3JQ9; Ligand: NAP; Similar sites found: 398
This union binding pocket(no: 6) in the query (biounit: 3jq9.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GU3 SAH 0.02804 0.40437 1.05634
2 1ZGA SAH 0.007182 0.42612 1.38889
3 2IXB NAD 0.0008828 0.41779 1.38889
4 5E8J SAH 0.01257 0.41436 1.38889
5 5ULP KB1 0.005865 0.40384 1.49254
6 5D4V SAH 0.00935 0.40096 1.49254
7 2D7I UDP 0.01555 0.41353 1.73611
8 2QZZ NAP 0.005363 0.40092 1.73611
9 2QZZ EMF 0.005708 0.40092 1.73611
10 2G5C NAD 0.001315 0.41562 1.77936
11 3KO0 TFP 0.03856 0.40369 1.9802
12 3B1F NAD 0.00007457 0.49038 2.08333
13 5F5N NAD 0.0001107 0.46681 2.08333
14 2YVJ NAI 0.003858 0.42748 2.08333
15 3T31 DCQ 0.003312 0.42533 2.08333
16 3T31 FAD 0.00304 0.42533 2.08333
17 5JE8 NAD 0.001484 0.4252 2.08333
18 1I0Z NAI 0.000857 0.42262 2.08333
19 1HYH NAD 0.0006855 0.42194 2.08333
20 1KYZ SAH 0.005534 0.42039 2.08333
21 4XB2 NDP 0.000345 0.41704 2.08333
22 4XB2 HSE 0.001475 0.41649 2.08333
23 2O4C NAD 0.001361 0.41646 2.08333
24 3CMC NAD 0.01004 0.41074 2.08333
25 1VKO NAD 0.001458 0.40592 2.08333
26 2CDU FAD 0.004411 0.40312 2.08333
27 2JL1 NAP 0.0005222 0.40919 2.09059
28 3A4T SFG 0.006902 0.40659 2.18978
29 3HVJ 705 0.003731 0.40704 2.26244
30 2YY7 NAD 0.000001302 0.53062 2.43056
31 1WVG APR 0.00001176 0.50988 2.43056
32 1V6A TRE 0.003097 0.46548 2.43056
33 9LDT NAD 0.0003055 0.441 2.43056
34 9LDB NAD 0.0002363 0.43889 2.43056
35 1O6Z NAD 0.0008544 0.43821 2.43056
36 5CAE COA 0.001305 0.43066 2.43056
37 1U1I NAD 0.0004763 0.41517 2.43056
38 3B1J NAD 0.002701 0.40384 2.43056
39 1HDG NAD 0.005466 0.40235 2.43056
40 1GQ2 NAP 0.003588 0.4017 2.43056
41 2F1K NAP 0.0003082 0.4492 2.50896
42 4D79 ATP 0.01378 0.40242 2.53623
43 3CBG SAH 0.01372 0.40567 2.58621
44 2P3V SRT 0.02707 0.40912 2.73438
45 3MB5 SAM 0.004522 0.4114 2.7451
46 4GLL NAD 0.0000001076 0.57363 2.77778
47 1KEW NAD 0.000004465 0.53765 2.77778
48 1KEW TYD 0.000005424 0.53308 2.77778
49 2DFV NAD 0.0007262 0.43131 2.77778
50 3L9W AMP 0.001135 0.41944 2.77778
51 1F8G NAD 0.004373 0.41506 2.77778
52 1OMO NAD 0.003357 0.41381 2.77778
53 5H81 NAP 0.007359 0.40541 2.77778
54 1BGV GLU 0.04135 0.40496 2.77778
55 2X1L ADN 0.02856 0.40395 2.77778
56 4TQG NDP 0.00000004402 0.57918 2.78638
57 2DC1 NAD 0.001031 0.41392 2.9661
58 3A4V NAD 0.0000008452 0.49796 3.125
59 3A4V PYR 0.0000008452 0.49796 3.125
60 2BH9 NAP 0.004241 0.43311 3.125
61 2VHW NAI 0.001058 0.4271 3.125
62 1H9A NAP 0.002147 0.41283 3.125
63 1MV8 NAD 0.002712 0.41178 3.125
64 5MPT SAH 0.01148 0.40603 3.125
65 1NVM NAD 0.002452 0.40075 3.125
66 1J5P NAD 0.0009899 0.42607 3.16206
67 1I2B NAD 0.000001354 0.42453 3.21782
68 4NYT PC 0.004658 0.41168 3.22581
69 1SW1 PBE 0.03904 0.40354 3.27273
70 4CNK FAD 0.002034 0.4184 3.32481
71 1PL6 NAD 0.0002936 0.46917 3.47222
72 3ICS ADP 0.001398 0.4652 3.47222
73 1CER NAD 0.001098 0.42734 3.47222
74 2P41 SAH 0.00667 0.41672 3.47222
75 4TTB FMN 0.008988 0.41419 3.47222
76 1PL6 572 0.001779 0.40251 3.47222
77 1REO FAD 0.005785 0.40172 3.47222
78 4Z4P SAH 0.01105 0.41346 3.61446
79 3EVG SAH 0.003897 0.42728 3.63636
80 1R6D NAD 0.000001453 0.55974 3.81944
81 1R6D DAU 0.000002985 0.54589 3.81944
82 1BXK NAD 0.0000004825 0.54059 3.81944
83 1LTH NAD 0.0002808 0.45804 3.81944
84 5LD5 NAD 0.002052 0.42576 3.81944
85 4RQU NAD 0.001112 0.42118 3.81944
86 1T10 F6P 0.03255 0.40904 3.81944
87 1V59 FAD 0.006469 0.40545 3.81944
88 4NZ6 DGL 0.04626 0.40145 3.81944
89 5FA5 MTA 0.02003 0.40121 3.81944
90 1E6E FAD 0.002807 0.41072 3.90625
91 1R18 SAH 0.006548 0.40757 3.96476
92 1P77 ATR 0.007575 0.44259 4.04412
93 2FR1 NDP 0.0000001168 0.55336 4.16667
94 5MSO NAP 0.0000008343 0.55085 4.16667
95 3VPH NAD 0.0001744 0.43409 4.16667
96 5KKA 6V0 0.0003272 0.42949 4.16667
97 3KB6 NAD 0.0009974 0.42594 4.16667
98 3VPH OXM 0.0003208 0.41787 4.16667
99 5U5G NAP 0.001901 0.41227 4.16667
100 1GET NAP 0.01707 0.40221 4.16667
101 1ZMD NAI 0.007202 0.40017 4.16667
102 4PIV NDP 0.0000001845 0.5627 4.39394
103 2C5A NAD 0.0000003622 0.43666 4.51389
104 2C5A GDC 0.0000003622 0.43666 4.51389
105 3ABI NAD 0.000389 0.43553 4.51389
106 4L8V NAP 0.0009915 0.42024 4.51389
107 1LDM NAD 0.001294 0.41588 4.51389
108 1SAY PYR 0.001969 0.41427 4.51389
109 2BRY FAD 0.002179 0.41134 4.51389
110 1MO9 FAD 0.01661 0.40756 4.51389
111 3TTM PUT 0.02019 0.40361 4.51389
112 1WDK NAD 0.00114 0.40068 4.51389
113 4TXI FAD 0.002019 0.40065 4.51389
114 1MO9 KPC 0.02501 0.40038 4.51389
115 1JNR FAD 0.0193 0.4027 4.66667
116 4PVD NDP 0.0000001631 0.54654 4.86111
117 3V1Y NAD 0.0005239 0.44007 4.86111
118 1J0X NAD 0.001131 0.43372 4.86111
119 3NJ4 AFX 0.01282 0.425 4.86111
120 3NJ4 NAD 0.01403 0.42325 4.86111
121 1HKU NAD 0.0009486 0.41719 4.86111
122 2NU8 COA 0.002413 0.4138 4.86111
123 1MUU NAD 0.002454 0.41351 4.86111
124 1P31 EPU 0.01395 0.40218 4.86111
125 4UCI SAM 0.0124 0.40144 4.86111
126 2V3A FAD 0.005583 0.4013 4.86111
127 3RFV NAI 0.000001671 0.53397 4.86891
128 3RFV 15L 0.00002445 0.49278 4.86891
129 1H82 GZZ 0.01139 0.40593 4.87288
130 1H82 FAD 0.01207 0.40221 4.87288
131 1EJ0 SAM 0.005209 0.42158 5
132 1WMA NDP 0.000001823 0.45531 5.07246
133 1WMA AB3 0.000001823 0.45531 5.07246
134 3QX9 ATP 0.01749 0.42377 5.07246
135 1GV0 NAD 0.0002535 0.44252 5.20833
136 2B4R NAD 0.001035 0.41568 5.20833
137 4PLG NAI 0.0002693 0.41297 5.20833
138 5JJR SAH 0.009152 0.41049 5.20833
139 2B4R AES 0.002777 0.4034 5.20833
140 5IN4 NAP 0.0001483 0.52484 5.21978
141 5IN4 6CK 0.0001456 0.52484 5.21978
142 5IN4 GDP 0.0001586 0.52239 5.21978
143 5L95 AMP 0.001023 0.44951 5.37634
144 3WV8 ATP 0.001979 0.43681 5.50459
145 3KO8 NAD 0.00000002365 0.57747 5.55556
146 1DKU AP2 0.003733 0.47297 5.55556
147 1UDB NAD 0.000000415 0.44378 5.55556
148 1GUZ NAD 0.0002996 0.43648 5.55556
149 1C1X NAD 0.001549 0.42143 5.55556
150 1BW9 NAD 0.003375 0.41986 5.55556
151 5JAQ NAI 0.000141 0.41682 5.55556
152 2I3G NAP 0.001433 0.41043 5.55556
153 5AHO TLA 0.01656 0.40722 5.55556
154 4W6Z 8ID 0.003862 0.40535 5.55556
155 5AB1 BCD TA5 HP6 MAN 0.0456 0.40114 5.55556
156 1X7D NAD 0.003729 0.40106 5.55556
157 2ZX2 RAM 0.04346 0.40152 5.64103
158 4CJX NAP 0.00308 0.41242 5.64263
159 4KOA NDP 0.002951 0.43655 5.70571
160 1LSS NAD 0.001489 0.43857 5.71429
161 2BKA NDP 0.00001728 0.49038 5.78512
162 4HXY NDP 0.00000003906 0.58819 5.90278
163 1RKX NAD 0.0000003166 0.54475 5.90278
164 2V6G NAP 0.000009481 0.49802 5.90278
165 2C29 NAP 0.0000003021 0.47534 5.90278
166 2C29 DQH 0.0000008479 0.46203 5.90278
167 2CVQ NDP 0.0003656 0.43968 5.90278
168 1YKJ FAD 0.003373 0.42859 5.90278
169 3H9E NAD 0.001469 0.42234 5.90278
170 2QRK AMP 0.002604 0.41422 5.90278
171 1WP4 NDP 0.002217 0.41244 5.90278
172 1F8F NAD 0.006059 0.40055 5.92992
173 3G2O SAM 0.004712 0.42355 6.02007
174 1SB8 UD2 0.0000004457 0.57942 6.25
175 1SB8 NAD 0.0000005636 0.57018 6.25
176 3LU1 NAD 0.0000001549 0.56345 6.25
177 1X14 NAD 0.002508 0.43981 6.25
178 3OJO NAD 0.001732 0.42884 6.25
179 4ZGS NAD 0.0004783 0.41507 6.25
180 2DKH FAD 0.002769 0.40736 6.25
181 1PZG A3D 0.0004242 0.40699 6.25
182 2DKH 3HB 0.006116 0.40077 6.25
183 1ZQ9 SAM 0.00547 0.42062 6.31579
184 1EZ4 NAD 0.0007886 0.43304 6.59722
185 1OC2 TDX 0.000002584 0.41639 6.59722
186 1OC2 NAD 0.000002584 0.41639 6.59722
187 1O0S NAI 0.006984 0.40349 6.59722
188 1DJN ADP 0.00771 0.40169 6.59722
189 1B8U OAA 0.002374 0.40864 6.68693
190 1B8U NAD 0.0004311 0.4041 6.68693
191 1KYQ NAD 0.005272 0.42491 6.93431
192 4ZRN NAD 0.00000003427 0.55655 6.94444
193 2PK3 A2R 0.000007174 0.54485 6.94444
194 2HJR APR 0.0001032 0.48004 6.94444
195 1RPN NDP 0.000003816 0.47771 6.94444
196 4ZRN UPG 0.0000003824 0.45205 6.94444
197 1T26 NAI 0.000652 0.44215 6.94444
198 3UOY NAP 0.004319 0.42675 6.94444
199 2A92 NAI 0.0004344 0.4248 6.94444
200 2DT5 NAD 0.0005146 0.43399 7.109
201 2DBZ NAP 0.0009416 0.41806 7.18563
202 1LDN NAD 0.0005062 0.43271 7.29167
203 1UXG NAD 0.00022 0.41225 7.29167
204 4J4H 1J1 0.004226 0.41373 7.33591
205 4J4H NAI 0.004226 0.41373 7.33591
206 4JK3 NAD 0.001075 0.4102 7.33591
207 1TZD ADP 0.01697 0.42811 7.63636
208 4J1Q NDP 0.00000008186 0.56397 7.63889
209 4EUE NAI 0.00001199 0.49588 7.63889
210 1EBF NAD 0.001467 0.40168 7.63889
211 2GKS ADP 0.01128 0.40031 7.63889
212 4NEC SAH 0.02316 0.40148 7.95455
213 4U7W NDP 0.00000003183 0.60091 7.98611
214 3MJE NDP 0.00000001617 0.60037 7.98611
215 1D7O NAD 0.0000006724 0.49582 7.98611
216 3BAZ NAP 0.001472 0.42535 7.98611
217 2D2I NAP 0.005183 0.40605 8.1579
218 2XYQ SAH 0.007776 0.4137 8.19672
219 1Z45 NAD 0.0000001248 0.56698 8.33333
220 1GY8 NAD 0.0000002031 0.55137 8.33333
221 1EQ2 NAP 0.000002204 0.52006 8.33333
222 1U8X NAD 0.001021 0.4286 8.33333
223 1SOW NAD 0.0003194 0.44174 8.53659
224 1V35 NAI 0.00000546 0.45061 8.68056
225 2PV7 NAD 0.0003821 0.44216 8.68056
226 1EK6 UPG 0.000001059 0.56763 9.02778
227 3OA2 NAD 0.0006711 0.42958 9.02778
228 1EK6 NAI 0.0000009094 0.42718 9.02778
229 2UYQ SAM 0.03631 0.4071 9.02778
230 5MDH NAD 0.0001285 0.46059 9.375
231 3H8V ATP 0.0009374 0.45526 9.375
232 4MDH NAD 0.000226 0.45104 9.375
233 1E5Q NDP 0.0006556 0.42997 9.375
234 4GKV NAD 0.001233 0.40138 9.375
235 3CIF NAD 0.0004778 0.42929 9.72222
236 3CIF G3H 0.003892 0.40409 9.72222
237 3ORF NAD 0.000000804 0.54135 9.96016
238 1ORR NAD 0.00000007662 0.58129 10.0694
239 2VUT NAD 0.008374 0.40595 10.0694
240 1A5Z NAD 0.000104 0.48423 10.3448
241 4R1S NAP 0.00000004231 0.60212 10.7639
242 4K28 NAD 0.004448 0.40597 10.7639
243 2Q1S NAI 0.0000006134 0.56318 11.1111
244 3GFB NAD 0.0007462 0.43085 11.1111
245 5GT9 NAP 0.000000002702 0.62052 11.4068
246 1Y1P NMN AMP PO4 0.000001657 0.55502 11.8056
247 2PZM NAD 0.000005674 0.52489 11.8056
248 2PZM UDP 0.000005674 0.52489 11.8056
249 3A06 NDP 0.001181 0.40069 11.8056
250 3WMX NAD 0.000001352 0.54256 12.1528
251 2EXX NAP 0.0005023 0.41577 12.1528
252 4K5S FAD 0.001382 0.40218 12.1528
253 2Q1W NAD 0.0000004595 0.53216 12.5
254 1HYE NAP 0.008126 0.40073 12.5
255 3LKZ SFG 0.009495 0.4066 12.8472
256 4EIP FAD 0.007708 0.40152 12.8472
257 4EIP K2C 0.009082 0.4004 12.8472
258 2X6T NAP 0.000001089 0.53159 13.1944
259 2HK9 ATR 0.003921 0.4477 13.1944
260 2HK9 NAP 0.003949 0.40806 13.1944
261 5DN9 NAD 0.001406 0.40443 13.1944
262 2OOR NAD 0.005039 0.41243 13.2184
263 1E7S NAP 0.0000005048 0.54814 13.5417
264 2Y6Q FAD 0.001269 0.40741 13.5417
265 2NAD NAD 0.003401 0.40634 13.5417
266 1DSS NAD 0.0005146 0.44375 13.8889
267 4D3F NAP 0.0009387 0.44354 13.8889
268 2HMT NAI 0.001046 0.44153 13.8889
269 2VYN NAD 0.002425 0.40822 13.8889
270 3O26 NDP 0.00000005433 0.58057 14.9306
271 3CH6 311 0.0000000305 0.63686 15.035
272 3CH6 NAP 0.0000000305 0.63686 15.035
273 4K26 NDP 0.000000004616 0.61174 15.2174
274 4K26 SFF 0.00000001738 0.53256 15.2174
275 5L53 NAP 0.0000002028 0.5996 15.2778
276 5L4S NAP 0.0000003265 0.50448 15.2778
277 5L4S 6KX 0.0000003265 0.50448 15.2778
278 1VL0 NAI 0.00000267 0.50018 15.2778
279 1FMB HYB 0.02713 0.4015 15.3846
280 3QV1 NAD 0.00132 0.42726 15.8537
281 4O1M NAD 0.00000345 0.51274 17.0139
282 2F5Z FAD 0.006494 0.40359 17.1875
283 5L4L NAP 0.0000003369 0.57787 17.7083
284 1GZ6 NAI 0.00000008831 0.56468 17.7083
285 5L4L 7OX 0.00001025 0.45857 17.7083
286 2FKA BEF 0.03969 0.40731 17.8295
287 1SNY NAP 0.000004977 0.49513 17.9775
288 4J36 FAD 0.001853 0.41403 18.75
289 4J36 1HR 0.003834 0.41269 18.75
290 1HDO NAP 0.00004048 0.45356 19.4175
291 1FK8 NAD 0.000000002039 0.66143 19.4553
292 2DKN NAI 0.0000000003589 0.66953 20.7843
293 1XSE NDP 0.000000001564 0.55763 21.6949
294 2Q46 NAP 0.000000095 0.57684 25.6917
295 1A27 NAP 0.000004461 0.50854 26.7361
296 3HB5 NAP 0.00000004475 0.47826 26.7361
297 4YAG NAI 0.00000001694 0.51829 27.4306
298 1N5D NDP 0.0000002312 0.54922 27.7778
299 4Q9N NAI 0.000001668 0.52655 28.1879
300 1ZBQ NAD 0.00000002775 0.57504 29.5139
301 4J7U NAP 0.0000004584 0.56672 29.8611
302 4J7U YTZ 0.0000004584 0.56672 29.8611
303 3RJ5 NAD 0.000000307 0.50313 31.4961
304 2BD0 NAP 0.000000004384 0.60427 31.9672
305 1OAA OAA 0.00000003098 0.50387 32.0463
306 3TN7 NJP 0.00000003036 0.59233 35.0195
307 2GDZ NAD 0.000000003089 0.62742 35.9551
308 1Z6Z NAP 0.0000003123 0.55199 36.5248
309 1W8D NAP 0.000000001827 0.67082 37.7483
310 1W73 NAP 0.00000000242 0.66582 37.7483
311 4FC7 COA 0.0000001492 0.58598 38.6282
312 4FC7 NAP 0.0000001492 0.58598 38.6282
313 4D42 W0I 0.0000008515 0.56554 39.0071
314 4D42 NAP 0.0000008515 0.56554 39.0071
315 1W6U NAP 0.000000002502 0.59817 39.0728
316 2BGM NAJ 0.00000002969 0.57469 39.2086
317 2PD4 DCN 0.000004172 0.51841 39.6364
318 2PD4 NAD 0.000004497 0.51715 39.6364
319 3ZV6 NAD 0.00000009513 0.50181 39.8577
320 3ZV6 4HB 0.0000001044 0.49564 39.8577
321 3V1U NAD 0.000000001013 0.61895 39.9306
322 4OSP NAP 0.0000000001009 0.69061 40.3042
323 3OIG NAD 0.000001176 0.5399 40.6015
324 4O0L NDP 0.0000000008188 0.63932 40.7273
325 3GEG NAD 0.000000001152 0.63124 41.2955
326 1BDB NAD 0.0000002164 0.53686 41.5162
327 1JA9 NDP 0.0000000003685 0.66728 41.6058
328 3WXB NDP 0.00000007954 0.56626 41.9355
329 1U7T NAD 0.00000001015 0.62022 42.1456
330 1E3W NAD 0.000000008193 0.61148 42.1456
331 1U7T TDT 0.000000005406 0.53693 42.1456
332 3RKR NAP 0.000007975 0.58345 42.3664
333 1E6W NAD 0.000000004418 0.62157 42.6923
334 1QG6 NAD 0.000003262 0.44759 42.9119
335 1QG6 TCL 0.000003262 0.44759 42.9119
336 5CG1 NAD BBN 0.0000035 0.41014 43.4028
337 4OHU NAD 0.000006364 0.4043 43.4028
338 4OHU 2TK 0.000006364 0.4043 43.4028
339 1NFQ NAI 0.000000001403 0.64523 43.4615
340 2Q2V NAD 0.0000000005955 0.66178 43.5294
341 2WYV NAD 0.0000086 0.49782 43.6782
342 2JAH NDP 0.00000003951 0.57776 43.7247
343 4KWI NAP 0.00000000003772 0.60419 43.7262
344 4KWI 1TJ 0.00000000004268 0.59516 43.7262
345 1IY8 NAD 0.000000005564 0.60893 43.8202
346 4ITU NAI 0.000000002805 0.60248 43.8662
347 4ITU 1HS 0.000000008039 0.52778 43.8662
348 3OJF IMJ 0.000003878 0.5287 43.9689
349 3OJF NDP 0.000002312 0.52827 43.9689
350 1YXM ADE 0.0001095 0.54051 44.0972
351 2JAP NDP 0.00000001481 0.5933 44.1296
352 1UZN NAP 0.000002174 0.45352 44.1296
353 1G0N PHH 0.0000000001264 0.70536 44.1696
354 1G0N NDP 0.0000000001026 0.7026 44.1696
355 1X1T NAD 0.000000000814 0.62133 44.2308
356 3ICC NAP 0.000000000009298 0.69848 44.3137
357 5ITV NAI 0.0000000004976 0.64736 44.3137
358 3VZS NAP 0.000000027 0.5033 44.358
359 3VZS CAA 0.0000001064 0.42348 44.358
360 3QWI CUE 0.00000000024 0.69439 44.4444
361 3QWI NAP 0.00000000007125 0.69439 44.4444
362 3A28 NAD 0.000000004726 0.62047 44.5736
363 4FN4 NAD 0.000000001479 0.63945 44.8819
364 1AE1 NAP 0.000000001418 0.6474 45.0549
365 2ZAT NAP 0.00000005169 0.58138 45.3846
366 5EPO NAP 0.0000003895 0.54838 45.4198
367 4ZA2 NAD 0.000000004746 0.62663 45.4545
368 1XG5 NAP 0.00000000827 0.60259 45.5197
369 2DTX BMA 0.000000007238 0.63251 45.8333
370 2RH4 EMO 0.000000006213 0.51353 45.8484
371 3AFN NAP 0.0000000007314 0.65837 46.124
372 1ZEM NAD 0.000000002556 0.65038 46.1832
373 3NUG NAD 0.00000000066 0.65519 46.5587
374 1UAY ADN 0.0004683 0.48327 46.6942
375 5T2U NAP 0.0000000007335 0.62131 46.7742
376 1VL8 NAP 0.000000002351 0.60553 46.8165
377 3O03 NAP 0.0000000006232 0.63351 46.875
378 2AE2 NAP 0.0000000009781 0.66845 46.9231
379 2AE2 PTO 0.0000000009781 0.56627 46.9231
380 2EWM NAD 0.000000003341 0.61692 46.988
381 3AY6 NAI 0.000000009724 0.55429 47.2119
382 3AY6 BGC 0.00000003649 0.47502 47.2119
383 1O5I NAD 0.000002535 0.56484 47.3896
384 1ZK4 NAP 0.0000000127 0.61726 47.4104
385 1H5Q NAP 0.0000000002836 0.65617 47.5472
386 2CFC NAD 0.000000002725 0.63585 47.6
387 2WSB NAD 0.00000002307 0.6146 47.6378
388 1XKQ NDP 0.000000005402 0.59292 47.8571
389 2B4Q NAP 0.000000008192 0.61148 48.1884
390 1PR9 NAP 0.00000000235 0.63903 48.3607
391 3D3W NAP 0.000000007317 0.58854 48.3607
392 3U4C NDP 0.0000003859 0.54387 48.3986
393 4NBW NAD 0.00000002242 0.58438 48.6381
394 4QED NAP 0.000000009221 0.60955 48.7903
395 3OID NDP 0.00000000005605 0.70093 48.8372
396 4NBT NAD 0.000000002283 0.63879 49.1667
397 2AG5 NAD 0.0000002429 0.55609 49.187
398 1GEE NAD 0.000000004177 0.62248 49.4253
399 4NBU NAI 0.000000001217 0.63314 50
Pocket No.: 7; Query (leader) PDB : 3JQ9; 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: 3jq9.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3JQ9; 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: 3jq9.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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