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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 28 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 22 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 14 families.
1 1JUV - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NDP; Similar ligands found: 172
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 1DG 0.68 1
8 DG1 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 XNP 0.620968 0.949367
15 AP0 0.598361 0.948718
16 A2P 0.598039 0.881579
17 NJP 0.574803 0.923077
18 25L 0.550847 0.934211
19 ODP 0.550388 0.936709
20 NAX 0.544 0.949367
21 25A 0.53913 0.921053
22 80F 0.537879 0.914634
23 2AM 0.529412 0.87013
24 6V0 0.519685 0.974026
25 NAP 0.514493 0.922078
26 7L1 0.507143 0.763441
27 EAD 0.507143 0.949367
28 A2D 0.504673 0.921053
29 TXE 0.503876 0.935897
30 NA0 0.496454 0.910256
31 TXD 0.496124 0.911392
32 SAP 0.495575 0.875
33 AGS 0.495575 0.875
34 P1H 0.493056 0.925926
35 CO7 0.489796 0.791209
36 TAP 0.489362 0.864198
37 PAP 0.482456 0.907895
38 BA3 0.481818 0.921053
39 NAJ PZO 0.478261 0.924051
40 ATP 0.477876 0.921053
41 HEJ 0.477876 0.921053
42 B4P 0.477477 0.921053
43 AP5 0.477477 0.921053
44 ADP 0.477477 0.921053
45 OAD 0.47541 0.897436
46 AR6 0.473684 0.896104
47 AQP 0.473684 0.921053
48 5FA 0.473684 0.921053
49 APR 0.473684 0.896104
50 AN2 0.473214 0.909091
51 3OD 0.467742 0.897436
52 50T 0.464912 0.884615
53 NAJ PYZ 0.464789 0.879518
54 9X8 0.463415 0.851852
55 PO4 PO4 A A A A PO4 0.463415 0.857143
56 V3L 0.461538 0.896104
57 2A5 0.46087 0.85
58 AT4 0.460177 0.886076
59 A1R 0.459016 0.841463
60 4AD 0.459016 0.875
61 ADQ 0.459016 0.897436
62 OVE 0.458716 0.8375
63 OMR 0.458647 0.813953
64 PPS 0.457627 0.811765
65 AD9 0.456897 0.897436
66 CA0 0.45614 0.897436
67 M33 0.45614 0.884615
68 ADJ 0.455882 0.879518
69 A3P 0.455357 0.894737
70 ACP 0.452174 0.897436
71 ENP 0.451613 0.85
72 UP5 0.451128 0.948052
73 SRP 0.45 0.8625
74 ANP 0.449153 0.897436
75 ACQ 0.449153 0.897436
76 PRX 0.448276 0.82716
77 A3R 0.447154 0.841463
78 5AL 0.445378 0.884615
79 7D4 0.443478 0.8375
80 ADX 0.443478 0.811765
81 6YZ 0.438017 0.897436
82 A 0.436364 0.894737
83 AMP 0.436364 0.894737
84 4TC 0.433824 0.924051
85 7D3 0.433628 0.8375
86 DCA 0.433566 0.788889
87 ETB 0.433566 0.797753
88 BIS 0.433071 0.864198
89 1ZZ 0.433071 0.802326
90 00A 0.432 0.864198
91 ATF 0.429752 0.886076
92 DQV 0.428571 0.934211
93 0T1 0.427586 0.788889
94 5SV 0.427419 0.788235
95 8QN 0.427419 0.884615
96 3AM 0.427273 0.857143
97 N01 0.426573 0.884615
98 PR8 0.425197 0.811765
99 LAD 0.425197 0.821429
100 WAQ 0.425197 0.841463
101 DTP 0.425 0.8375
102 AMO 0.424 0.886076
103 PAJ 0.424 0.843373
104 APC 0.423729 0.886076
105 UPA 0.423358 0.935897
106 48N 0.422222 0.853659
107 FYA 0.421875 0.860759
108 PTJ 0.421875 0.853659
109 CNA 0.421429 0.910256
110 PUA 0.42069 0.9125
111 DND 0.419118 0.910256
112 NXX 0.419118 0.910256
113 AV2 0.418033 0.848101
114 COA 0.417808 0.788889
115 3UK 0.417323 0.897436
116 OOB 0.416 0.909091
117 IVC 0.415584 0.78022
118 DAT 0.415254 0.8375
119 NDO 0.414966 0.897436
120 139 0.414286 0.901235
121 B5V 0.414062 0.886076
122 T99 0.413223 0.886076
123 TAT 0.413223 0.886076
124 3AT 0.413223 0.896104
125 YLB 0.413043 0.784091
126 62F 0.4125 0.823529
127 ABM 0.412281 0.848101
128 B5M 0.412214 0.875
129 YAP 0.412214 0.875
130 YLP 0.411765 0.784091
131 NB8 0.410853 0.853659
132 ME8 0.410853 0.802326
133 SON 0.410256 0.886076
134 DLL 0.409449 0.909091
135 AHX 0.409449 0.853659
136 CAO 0.409396 0.763441
137 30N 0.409396 0.72449
138 AMX 0.409396 0.797753
139 COS 0.409396 0.771739
140 7D5 0.409091 0.8125
141 4UW 0.408759 0.9125
142 F2R 0.408451 0.825581
143 APX 0.407692 0.841463
144 SRA 0.40708 0.85
145 CMX 0.406667 0.788889
146 SCO 0.406667 0.788889
147 TYM 0.405797 0.886076
148 COD 0.405594 0.777778
149 CA6 0.405229 0.70297
150 OXK 0.405229 0.771739
151 AP2 0.405172 0.886076
152 A12 0.405172 0.886076
153 9SN 0.40458 0.853659
154 LAQ 0.404412 0.802326
155 T5A 0.404255 0.914634
156 FAM 0.403974 0.771739
157 ACO 0.403974 0.763441
158 FCX 0.403974 0.763441
159 VO4 ADP 0.403226 0.860759
160 ADP VO4 0.403226 0.860759
161 YLC 0.402878 0.823529
162 1VU 0.402597 0.763441
163 B5Y 0.401515 0.875
164 FA5 0.401515 0.886076
165 HAX 0.401316 0.771739
166 AR6 AR6 0.4 0.871795
167 CAJ 0.4 0.771739
168 AFH 0.4 0.843373
169 APU 0.4 0.923077
170 A U 0.4 0.898734
171 TXA 0.4 0.886076
172 4UU 0.4 0.948052
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JUV; Ligand: NDP; Similar sites found with APoc: 100
This union binding pocket(no: 1) in the query (biounit: 1juv.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 2W58 ADP None
2 2ZQO NGA None
3 4F4S EFO None
4 3GXZ NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN None
5 2W5P CL8 1.34228
6 5ZXD ATP 2.07254
7 4WCX ALA 2.07254
8 4R2I ANP 2.07254
9 2JCB ADP 2.07254
10 5NM7 GLY 2.59067
11 2HHP FLC 2.59067
12 3ITJ CIT 2.59067
13 1RTF BEN 2.59067
14 3AJ6 NGA 2.59067
15 4IA6 EIC 2.59067
16 1G6H ADP 2.59067
17 5FPN KYD 2.59067
18 4NTO 1PW 3.10881
19 4HA9 NDP 3.10881
20 5ZBL AMP 3.10881
21 2D3Y DU 3.10881
22 4WZ6 ATP 3.10881
23 1IZC PYR 3.10881
24 3WMX THR 3.10881
25 4KVL PLM 3.62694
26 2X1L ADN 3.62694
27 3B6C SDN 3.62694
28 2QV7 ADP 3.62694
29 5OSW DIU 3.62694
30 5I34 GDP 3.62694
31 6EOF ADP 3.62694
32 3A23 GAL 3.62694
33 3TW1 AHN 3.62694
34 1ZED PNP 4.14508
35 2PZE ATP 4.14508
36 2GWH PCI 4.14508
37 4PVR ASP 4.14508
38 1YXM ADE 4.14508
39 1I1E DM2 4.14508
40 5TV6 PML 4.14508
41 5B0I BOG 4.37318
42 2A19 ANP 4.57143
43 4WBD CIT 4.66321
44 1VMK GUN 4.66321
45 4BGB ADP 4.66321
46 2Q0L NAP 4.66321
47 5TQZ GLC 5.33333
48 5AJU RP5 5.69948
49 2AWN ADP 5.69948
50 4UP3 NDP 5.69948
51 1YQT ADP 5.69948
52 2I6U CP 5.69948
53 2NUN ADP 5.69948
54 2ZL4 ALA ALA ALA ALA 5.69948
55 4ZVF GAV 5.81395
56 1JAC AMG 6.01504
57 5T96 79J 6.21762
58 5ZI9 FLC 6.21762
59 4D52 GXL 6.21762
60 2EB5 OXL 6.21762
61 3AI3 SOE 6.73575
62 2J5V PCA 7.25389
63 1R6N 434 7.25389
64 2IYF UDP 7.25389
65 1YRE COA 7.77202
66 1NLM UD1 7.77202
67 5EE7 5MV 8.29016
68 6ACS CIT 8.29016
69 5YRL GLC GLC 8.4507
70 1PFK ADP 8.80829
71 2ACV UDP 8.80829
72 1ZDQ MSM 8.80829
73 2O1V ADP 9.32642
74 5URY PAM 9.58904
75 4UBS DIF 9.84456
76 2D2F ADP 9.84456
77 1KNM LAT 10
78 3KPE TM3 10.2564
79 5G48 1FL 10.3627
80 4XT8 NAP 10.8808
81 4XT8 TMQ 10.8808
82 5IFK HPA 10.8808
83 4XPL ACO 11.0429
84 3TDC 0EU 11.399
85 4G86 BNT 11.9171
86 3Q3H UDP 11.9171
87 5D63 FUC GLA GLA 12.9534
88 6DWI HD4 12.9534
89 5D63 FUC GAL GLA 12.9534
90 3NRR NAP 13.9896
91 3NRR D16 13.9896
92 4YJ1 ADP 13.9896
93 5DXV NAP 14.1026
94 1FWV SGA MAG FUC 14.9254
95 3DUV KDO 15.544
96 3NHB ADP 16.0622
97 5E5U MLI 18.1347
98 6HKE MLT 20.7254
99 4YEE 4CQ 21.1111
100 4EIL NDP 33.1606
Pocket No.: 2; Query (leader) PDB : 1JUV; Ligand: NDP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1juv.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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