Receptor
PDB id Resolution Class Description Source Keywords
1D1G 2.1 Å EC: 1.5.1.3 DIHYDROFOLATE REDUCTASE FROM THERMOTOGA MARITIMA THERMOTOGA MARITIMA DIMER HYPERTHERMOPHILE OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURE OF DIHYDROFOLATE REDUCTASE FROM THERMOTOGA MARITIMA: MOLECULAR FEATURES OF THERMOSTABILITY. J.MOL.BIOL. V. 297 659 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MTX A:171;
B:171;
Valid;
Valid;
none;
none;
submit data
454.439 C20 H22 N8 O5 CN(Cc...
NDP A:170;
B:170;
Valid;
Valid;
none;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1D1G 2.1 Å EC: 1.5.1.3 DIHYDROFOLATE REDUCTASE FROM THERMOTOGA MARITIMA THERMOTOGA MARITIMA DIMER HYPERTHERMOPHILE OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURE OF DIHYDROFOLATE REDUCTASE FROM THERMOTOGA MARITIMA: MOLECULAR FEATURES OF THERMOSTABILITY. J.MOL.BIOL. V. 297 659 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 1D1G - 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 1D1G - 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 1D1G - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MTX; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 MTX 1 1
2 3BI 0.783505 0.884058
3 2MX 0.778947 0.924242
4 04J 0.663043 0.870968
5 MT1 0.632653 0.968254
6 MOT 0.534653 0.923077
7 COP 0.453782 0.815385
8 FOL 0.410714 0.779412
Ligand no: 2; Ligand: NDP; Similar ligands found: 159
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 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 2AM 0.529412 0.87013
23 6V0 0.519685 0.974026
24 NAP 0.514493 0.922078
25 EAD 0.507143 0.949367
26 A2D 0.504673 0.921053
27 TXE 0.503876 0.935897
28 NA0 0.496454 0.910256
29 TXD 0.496124 0.911392
30 SAP 0.495575 0.875
31 AGS 0.495575 0.875
32 P1H 0.493056 0.925926
33 CO7 0.489796 0.791209
34 TAP 0.489362 0.864198
35 PAP 0.482456 0.907895
36 BA3 0.481818 0.921053
37 NAJ PZO 0.478261 0.924051
38 ATP 0.477876 0.921053
39 B4P 0.477477 0.921053
40 ADP 0.477477 0.921053
41 AP5 0.477477 0.921053
42 OAD 0.47541 0.897436
43 5FA 0.473684 0.921053
44 AR6 0.473684 0.896104
45 APR 0.473684 0.896104
46 AQP 0.473684 0.921053
47 AN2 0.473214 0.909091
48 3OD 0.467742 0.897436
49 50T 0.464912 0.884615
50 PO4 PO4 A A A A PO4 0.463415 0.857143
51 V3L 0.461538 0.896104
52 2A5 0.46087 0.85
53 A1R 0.459016 0.841463
54 ADQ 0.459016 0.897436
55 4AD 0.459016 0.875
56 OVE 0.458716 0.8375
57 OMR 0.458647 0.813953
58 PPS 0.457627 0.811765
59 AD9 0.456897 0.897436
60 CA0 0.45614 0.897436
61 M33 0.45614 0.884615
62 ADJ 0.455882 0.879518
63 A3P 0.455357 0.894737
64 ACP 0.452174 0.897436
65 ENP 0.451613 0.85
66 UP5 0.451128 0.948052
67 SRP 0.45 0.8625
68 ANP 0.449153 0.897436
69 ACQ 0.449153 0.897436
70 PRX 0.448276 0.82716
71 5AL 0.445378 0.884615
72 7D4 0.443478 0.8375
73 ADX 0.443478 0.811765
74 AMP 0.436364 0.894737
75 A 0.436364 0.894737
76 4TC 0.433824 0.924051
77 7D3 0.433628 0.8375
78 ETB 0.433566 0.797753
79 DCA 0.433566 0.788889
80 1ZZ 0.433071 0.802326
81 BIS 0.433071 0.864198
82 00A 0.432 0.864198
83 ATF 0.429752 0.886076
84 0T1 0.427586 0.788889
85 5SV 0.427419 0.788235
86 8QN 0.427419 0.884615
87 3AM 0.427273 0.857143
88 N01 0.426573 0.884615
89 PR8 0.425197 0.811765
90 WAQ 0.425197 0.841463
91 LAD 0.425197 0.821429
92 DTP 0.425 0.8375
93 AMO 0.424 0.886076
94 PAJ 0.424 0.843373
95 APC 0.423729 0.886076
96 UPA 0.423358 0.935897
97 48N 0.422222 0.853659
98 FYA 0.421875 0.860759
99 PTJ 0.421875 0.853659
100 CNA 0.421429 0.910256
101 PUA 0.42069 0.9125
102 NXX 0.419118 0.910256
103 DND 0.419118 0.910256
104 AV2 0.418033 0.848101
105 COA 0.417808 0.788889
106 3UK 0.417323 0.897436
107 OOB 0.416 0.909091
108 IVC 0.415584 0.78022
109 DAT 0.415254 0.8375
110 NDO 0.414966 0.897436
111 139 0.414286 0.901235
112 3AT 0.413223 0.896104
113 TAT 0.413223 0.886076
114 YLB 0.413043 0.784091
115 62F 0.4125 0.823529
116 ABM 0.412281 0.848101
117 YAP 0.412214 0.875
118 YLP 0.411765 0.784091
119 ME8 0.410853 0.802326
120 NB8 0.410853 0.853659
121 SON 0.410256 0.886076
122 DLL 0.409449 0.909091
123 AHX 0.409449 0.853659
124 COS 0.409396 0.771739
125 AMX 0.409396 0.797753
126 CAO 0.409396 0.763441
127 30N 0.409396 0.72449
128 7D5 0.409091 0.8125
129 4UW 0.408759 0.9125
130 APX 0.407692 0.841463
131 SRA 0.40708 0.85
132 CMX 0.406667 0.788889
133 SCO 0.406667 0.788889
134 TYM 0.405797 0.886076
135 COD 0.405594 0.777778
136 OXK 0.405229 0.771739
137 CA6 0.405229 0.70297
138 A12 0.405172 0.886076
139 AP2 0.405172 0.886076
140 9SN 0.40458 0.853659
141 LAQ 0.404412 0.802326
142 T5A 0.404255 0.914634
143 FAM 0.403974 0.771739
144 ACO 0.403974 0.763441
145 FCX 0.403974 0.763441
146 AMP MG 0.403509 0.825
147 VO4 ADP 0.403226 0.860759
148 ADP VO4 0.403226 0.860759
149 YLC 0.402878 0.823529
150 1VU 0.402597 0.763441
151 FA5 0.401515 0.886076
152 HAX 0.401316 0.771739
153 APU 0.4 0.923077
154 TXA 0.4 0.886076
155 A U 0.4 0.898734
156 4UU 0.4 0.948052
157 AFH 0.4 0.843373
158 CAJ 0.4 0.771739
159 AR6 AR6 0.4 0.871795
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1D1G; Ligand: MTX; Similar sites found: 21
This union binding pocket(no: 1) in the query (biounit: 1d1g.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5AAV GW5 0.04893 0.40752 None
2 1UO4 PIH 0.02082 0.40102 None
3 3UST FAD 0.005761 0.41501 1.19048
4 2F2G HMH 0.02024 0.40211 2.38095
5 3B6C SDN 0.01333 0.4064 2.97619
6 3WYJ H78 0.03183 0.42259 3.57143
7 4IA6 EIC 0.01072 0.41839 4.16667
8 3FUR Z12 0.03902 0.40693 4.16667
9 5IR4 ZPE 0.04092 0.40339 4.7619
10 1HBK COA 0.007937 0.43416 5.61798
11 4UCC ZKW 0.001823 0.44936 7.14286
12 3A16 PXO 0.02193 0.41268 7.14286
13 1RYD GLC 0.01227 0.41144 7.14286
14 4ZOM 4Q3 0.04989 0.41582 7.7381
15 2HHP FLC 0.008529 0.44886 8.33333
16 4RW3 SHV 0.01379 0.42622 8.92857
17 3NJQ NJQ 0.01008 0.41244 10.119
18 2JHP GUN 0.01509 0.42498 10.7143
19 3G5D 1N1 0.04902 0.40681 11.9048
20 3NRR NAP 0.00000005123 0.40928 27.381
21 4EIL FOL 0.000000002138 0.68211 35.119
Pocket No.: 2; Query (leader) PDB : 1D1G; Ligand: MTX; 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: 1d1g.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1D1G; Ligand: NDP; Similar sites found: 65
This union binding pocket(no: 3) in the query (biounit: 1d1g.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2FKA BEF 0.01898 0.43414 None
2 3FGZ BEF 0.03774 0.40962 None
3 2J5V PCA 0.03264 0.41551 1.19048
4 4XFR CIT 0.01519 0.42154 1.78571
5 2QGI UDP 0.03682 0.40103 1.78571
6 1FWV SGA MAG FUC 0.02449 0.41039 2.23881
7 2QV7 ADP 0.008425 0.41206 2.38095
8 3KVY URA 0.01846 0.41811 2.97619
9 3ITJ CIT 0.01025 0.41348 2.97619
10 5T96 79J 0.0238 0.40476 2.97619
11 3H4T UDP 0.006688 0.40313 2.97619
12 3B8I OXL 0.03509 0.41384 3.57143
13 3TW1 AHN 0.03134 0.40503 3.57143
14 3NHB ADP 0.03508 0.40233 3.57143
15 4WZ6 ATP 0.03668 0.40138 3.57143
16 5FQK 6NT 0.01019 0.42973 4.16667
17 4X1Z FUC GAL NDG 0.03118 0.41463 4.16667
18 4IF4 BEF 0.03509 0.40407 4.16667
19 5F7J ADE 0.01359 0.42435 4.7619
20 2UYQ SAM 0.02805 0.40493 4.7619
21 1NLM UD1 0.01068 0.40385 4.7619
22 2AWN ADP 0.01545 0.42541 5.35714
23 5FJJ MAN 0.01441 0.41502 5.35714
24 2IYA UDP 0.01134 0.40268 5.35714
25 1T9D P22 0.01189 0.42534 5.95238
26 2OG2 MLI 0.01812 0.41406 5.95238
27 3B9Q MLI 0.03669 0.40142 5.95238
28 3COB ADP 0.04031 0.40032 5.95238
29 1T5C ADP 0.03009 0.40538 6.54762
30 4BGB ADP 0.02125 0.40394 6.54762
31 5TH5 MET 0.02522 0.40821 7.14286
32 2VVG ADP 0.02752 0.40778 7.14286
33 2XT3 ADP 0.03507 0.40297 7.14286
34 1YBH P22 0.02307 0.40216 7.14286
35 4HA9 NDP 0.0000001284 0.57016 7.7381
36 1T10 F6P 0.02682 0.40851 7.7381
37 2ACV UDP 0.004356 0.42934 8.33333
38 1YQT ADP 0.016 0.42119 8.92857
39 2B6N ALA PRO THR 0.02169 0.40955 8.92857
40 5M42 FMN 0.01357 0.40247 8.92857
41 5E5U MLI 0.003277 0.46415 9.52381
42 1G6H ADP 0.02849 0.41178 9.52381
43 1GXU 2HP 0.04746 0.40598 9.89011
44 2D2F ADP 0.01875 0.42238 10.7143
45 3B5J 12D 0.02655 0.40704 10.7143
46 2PZE ATP 0.01489 0.42357 11.3095
47 3NOJ PYR 0.02053 0.42297 11.9048
48 2VF7 ADP 0.0163 0.40584 13.0952
49 4P5E N6P 0.01075 0.40372 13.8158
50 4WBD CIT 0.01051 0.44488 14.2857
51 2ZJ5 ADP 0.01073 0.43084 14.2857
52 1D8C GLV 0.03578 0.41851 14.2857
53 4PPF FLC 0.01661 0.43119 14.881
54 3BJE URA 0.02052 0.41367 15.4762
55 5TME UDP 0.009297 0.42181 16.6667
56 2Q8M AMP 0.02041 0.40108 17.2619
57 4UEC MGT 0.02432 0.40934 17.9487
58 2IYF UDP 0.01028 0.42399 19.6429
59 4ISS TAR 0.03417 0.40139 20.2381
60 1JJ7 ADP 0.03485 0.40831 23.2143
61 1GOJ ADP 0.01794 0.41863 24.4048
62 5DXV NAP 0.0000000002903 0.66882 25.641
63 3NRR NAP 0.000000001341 0.5149 27.381
64 3NRR D16 0.000000001482 0.49208 27.381
65 4EIL NDP 0.000000002322 0.6182 35.119
Pocket No.: 4; Query (leader) PDB : 1D1G; Ligand: NDP; 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: 1d1g.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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