Receptor
PDB id Resolution Class Description Source Keywords
1JUV 1.7 Å EC: 1.5.1.3 CRYSTAL STRUCTURE ANALYSIS OF DIHYDROFOLATE REDUCTASE FROM BACTERIOPHAGE T4 ENTEROBACTERIA PHAGE T4 COMPLEXED WITH NADPH OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE ANALYSIS OF DIHYDROFOLATE REDUCTASE FROM BACTERIOPHAGE T4 TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NDP A:194;
 Valid;
 none;
 submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JUV 1.7 Å EC: 1.5.1.3 CRYSTAL STRUCTURE ANALYSIS OF DIHYDROFOLATE REDUCTASE FROM BACTERIOPHAGE T4 ENTEROBACTERIA PHAGE T4 COMPLEXED WITH NADPH OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE ANALYSIS OF DIHYDROFOLATE REDUCTASE FROM BACTERIOPHAGE T4 TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 1JUV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
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 1JUV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1JUV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NDP; Similar ligands found: 138
No: Ligand ECFP6 Tc MDL keys Tc
1 NDP 1 1
2 0WD 0.827273 1
3 NAI 0.803738 0.986842
4 NMN AMP PO4 0.794643 0.948052
5 NPW 0.692308 0.962025
6 NZQ 0.686441 0.987013
7 DG1 0.68 1
8 1DG 0.68 1
9 A2R 0.650943 0.909091
10 A22 0.64486 0.934211
11 TXP 0.644628 0.924051
12 ATR 0.640777 0.894737
13 NA7 0.636364 0.886076
14 AP0 0.598361 0.948718
15 A2P 0.598039 0.881579
16 NJP 0.574803 0.923077
17 25L 0.550847 0.934211
18 ODP 0.550388 0.936709
19 NAX 0.544 0.949367
20 25A 0.53913 0.921053
21 2AM 0.529412 0.87013
22 NAP 0.514493 0.922078
23 EAD 0.507143 0.949367
24 A2D 0.504673 0.921053
25 NA0 0.496454 0.910256
26 TXD 0.496124 0.911392
27 AGS 0.495575 0.875
28 SAP 0.495575 0.875
29 P1H 0.493056 0.925926
30 CO7 0.489796 0.791209
31 TAP 0.489362 0.864198
32 PAP 0.482456 0.907895
33 BA3 0.481818 0.921053
34 NAJ PZO 0.478261 0.924051
35 ATP 0.477876 0.921053
36 B4P 0.477477 0.921053
37 AP5 0.477477 0.921053
38 ADP 0.477477 0.921053
39 OAD 0.47541 0.897436
40 5FA 0.473684 0.921053
41 APR 0.473684 0.896104
42 AQP 0.473684 0.921053
43 AR6 0.473684 0.896104
44 3OD 0.467742 0.897436
45 50T 0.464912 0.884615
46 PO4 PO4 A A A A PO4 0.463415 0.857143
47 V3L 0.461538 0.896104
48 2A5 0.46087 0.85
49 4AD 0.459016 0.875
50 ADQ 0.459016 0.897436
51 A1R 0.459016 0.841463
52 OVE 0.458716 0.8375
53 PPS 0.457627 0.811765
54 AD9 0.456897 0.897436
55 M33 0.45614 0.884615
56 CA0 0.45614 0.897436
57 ADJ 0.455882 0.879518
58 A3P 0.455357 0.894737
59 ACP 0.452174 0.897436
60 ENP 0.451613 0.85
61 UP5 0.451128 0.948052
62 SRP 0.45 0.8625
63 ANP 0.449153 0.897436
64 ACQ 0.449153 0.897436
65 PRX 0.448276 0.82716
66 5AL 0.445378 0.884615
67 ADX 0.443478 0.811765
68 A 0.436364 0.894737
69 AMP 0.436364 0.894737
70 4TC 0.433824 0.924051
71 DCA 0.433566 0.788889
72 ETB 0.433566 0.797753
73 BIS 0.433071 0.864198
74 1ZZ 0.433071 0.802326
75 00A 0.432 0.864198
76 ATF 0.429752 0.886076
77 3AM 0.427273 0.857143
78 N01 0.426573 0.884615
79 LAD 0.425197 0.821429
80 PR8 0.425197 0.811765
81 DTP 0.425 0.8375
82 AMO 0.424 0.886076
83 PAJ 0.424 0.843373
84 APC 0.423729 0.886076
85 UPA 0.423358 0.935897
86 PTJ 0.421875 0.853659
87 FYA 0.421875 0.860759
88 CNA 0.421429 0.910256
89 PUA 0.42069 0.9125
90 NXX 0.419118 0.910256
91 DND 0.419118 0.910256
92 AV2 0.418033 0.848101
93 COA 0.417808 0.788889
94 DAT 0.415254 0.8375
95 NDO 0.414966 0.897436
96 139 0.414286 0.901235
97 TAT 0.413223 0.886076
98 3AT 0.413223 0.896104
99 YLB 0.413043 0.784091
100 ABM 0.412281 0.848101
101 YAP 0.412214 0.875
102 YLP 0.411765 0.784091
103 ME8 0.410853 0.802326
104 NB8 0.410853 0.853659
105 SON 0.410256 0.886076
106 AHX 0.409449 0.853659
107 DLL 0.409449 0.909091
108 CAO 0.409396 0.763441
109 COS 0.409396 0.771739
110 30N 0.409396 0.72449
111 AMX 0.409396 0.797753
112 APX 0.407692 0.841463
113 SRA 0.40708 0.85
114 CMX 0.406667 0.788889
115 SCO 0.406667 0.788889
116 TYM 0.405797 0.886076
117 COD 0.405594 0.777778
118 OXK 0.405229 0.771739
119 CA6 0.405229 0.70297
120 AP2 0.405172 0.886076
121 A12 0.405172 0.886076
122 LAQ 0.404412 0.802326
123 T5A 0.404255 0.914634
124 FAM 0.403974 0.771739
125 FCX 0.403974 0.763441
126 ACO 0.403974 0.763441
127 AMP MG 0.403509 0.825
128 ADP VO4 0.403226 0.860759
129 YLC 0.402878 0.823529
130 1VU 0.402597 0.763441
131 FA5 0.401515 0.886076
132 HAX 0.401316 0.771739
133 CAJ 0.4 0.771739
134 AR6 AR6 0.4 0.871795
135 APU 0.4 0.923077
136 AFH 0.4 0.843373
137 A U 0.4 0.898734
138 TXA 0.4 0.886076
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JUV; Ligand: NDP; Similar sites found: 38
This union binding pocket(no: 1) in the query (biounit: 1juv.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4EIL NDP 0.000000001936 0.6361
2 4EIL NDP 0.000000002182 0.63413
3 4EIL NDP 0.00000000219 0.63408
4 4EIL NDP 0.000000002461 0.63216
5 3NRR NAP 0.00000003776 0.49009
6 3NRR D16 0.00000006292 0.46538
7 2HHP FLC 0.0148 0.45525
8 2AWN ADP 0.01038 0.43808
9 2AWN ADP 0.01231 0.43069
10 4HA9 NDP 0.0002743 0.4305
11 2X1L ADN 0.005029 0.42943
12 2W58 ADP 0.02286 0.4249
13 4UBS DIF 0.0166 0.42253
14 1R6N 434 0.01989 0.42156
15 2ACV UDP 0.008328 0.41898
16 3TDC 0EU 0.02562 0.41607
17 2J5V PCA 0.03961 0.41573
18 3B6C SDN 0.02192 0.41418
19 3ITJ CIT 0.04653 0.41393
20 2NUN ADP 0.02004 0.41198
21 2QV7 ADP 0.01025 0.41102
22 2QV7 ADP 0.01025 0.41102
23 4OH4 ANP 0.007721 0.40978
24 3NHB ADP 0.03039 0.40908
25 4BGB ADP 0.02111 0.40686
26 3WMX THR 0.03328 0.40631
27 3Q3H UDP 0.03116 0.40606
28 1G6H ADP 0.04422 0.40602
29 2EB5 OXL 0.03781 0.4054
30 2IYF UDP 0.0271 0.40521
31 1YXM ADE 0.03697 0.40358
32 3EF2 FUC GLA GLA 0.04103 0.40346
33 1I1E DM2 0.03502 0.40336
34 3EF2 FUC GLA GLA 0.04222 0.40272
35 4P6G 2FZ 0.02554 0.40268
36 2ZL4 ALA ALA ALA ALA 0.03919 0.40206
37 2GN2 C5P 0.03722 0.40148
38 2JCB ADP 0.02873 0.4001
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