Receptor
PDB id Resolution Class Description Source Keywords
1B5T 2.5 Å EC: 1.5.1.20 ESCHERICHIA COLI METHYLENETETRAHYDROFOLATE REDUCTASE ESCHERICHIA COLI BETA ALPHA BARREL REDUCTASE OXIDOREDUCTASE
Ref.: THE STRUCTURE AND PROPERTIES OF METHYLENETETRAHYDROFOLATE REDUCTASE FROM ESCHERICHIA COLI SUGGEST HOW FOLATE AMELIORATES HUMAN HYPERHOMOCYSTEINEMIA. NAT.STRUCT.BIOL. V. 6 359 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:395;
B:396;
C:397;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ZPT 1.95 Å EC: 1.5.1.20 ESCHERICHIA COLI METHYLENETETRAHYDROFOLATE REDUCTASE (REDUCE COMPLEXED WITH NADH, PH 7.25 ESCHERICHIA COLI TIM BARREL FLAVIN REDUCTASE NADH OXIDOREDUCTASE
Ref.: STRUCTURES OF NADH AND CH(3)-H(4)FOLATE COMPLEXES O ESCHERICHIA COLI METHYLENETETRAHYDROFOLATE REDUCTAS A SPARTAN STRATEGY FOR A PING-PONG REACTION BIOCHEMISTRY V. 44 11447 2005
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1ZRQ Ki = 10 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 3FST - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 1ZP4 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 1B5T - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 1ZP3 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 2FMN Ki ~ 20 uM 4HF C19 H23 N5 O6 S c1cc(sc1CC....
7 3FSU - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 1ZPT Ki = 10 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 2FMO - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1ZRQ Ki = 10 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 3FST - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 1ZP4 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 1B5T - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 1ZP3 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 2FMN Ki ~ 20 uM 4HF C19 H23 N5 O6 S c1cc(sc1CC....
7 3FSU - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 1ZPT Ki = 10 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 2FMO - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1ZRQ Ki = 10 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 3FST - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 1ZP4 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 1B5T - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 1ZP3 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 2FMN Ki ~ 20 uM 4HF C19 H23 N5 O6 S c1cc(sc1CC....
7 3FSU - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 1ZPT Ki = 10 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 2FMO - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 3APT - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
11 1V93 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD; Similar ligands found: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 DAL FAD PER 0.772414 0.951807
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 62F 0.572327 0.939024
12 F2N 0.566265 0.886364
13 FMN 0.543307 0.876543
14 FA9 0.526316 0.939759
15 6YU 0.516304 0.860215
16 CNV FAD 0.511905 0.908046
17 P6G FDA 0.511628 0.908046
18 FAD NBT 0.508876 0.83871
19 A2D 0.504065 0.875
20 P5F 0.491329 0.941176
21 FAD CNX 0.488506 0.8125
22 APR 0.488372 0.851852
23 AR6 0.488372 0.851852
24 AGS 0.484615 0.811765
25 SAP 0.484615 0.811765
26 M33 0.484375 0.864198
27 BA3 0.484127 0.875
28 FAD NBA 0.480663 0.802083
29 ATP 0.48062 0.851852
30 B4P 0.480315 0.875
31 ADP 0.480315 0.851852
32 AP5 0.480315 0.875
33 ANP 0.477273 0.831325
34 AQP 0.476923 0.851852
35 5FA 0.476923 0.851852
36 48N 0.469388 0.902439
37 OAD 0.467626 0.876543
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AD9 0.462121 0.831325
41 3OD 0.460993 0.876543
42 RBF 0.460938 0.790123
43 FB0 0.460606 0.835165
44 139 0.460526 0.858824
45 AP0 0.46 0.835294
46 A22 0.459854 0.864198
47 ACP 0.458015 0.853659
48 8QN 0.456522 0.864198
49 PRX 0.454545 0.831325
50 A1R 0.453237 0.86747
51 G3A 0.452055 0.902439
52 T5A 0.45098 0.872093
53 G5P 0.44898 0.902439
54 ATF 0.448529 0.821429
55 50T 0.44697 0.819277
56 ACQ 0.444444 0.853659
57 PAJ 0.442857 0.847059
58 ADQ 0.442857 0.853659
59 5AL 0.441176 0.864198
60 ADX 0.439394 0.775281
61 CA0 0.439394 0.853659
62 A4P 0.437909 0.831461
63 25L 0.4375 0.864198
64 P33 FDA 0.436464 0.817204
65 5SV 0.435714 0.793103
66 TXE 0.434211 0.890244
67 OMR 0.434211 0.818182
68 ABM 0.434109 0.829268
69 A 0.433071 0.82716
70 AMP 0.433071 0.82716
71 4AD 0.432624 0.855422
72 ADJ 0.432258 0.818182
73 BIS 0.430556 0.802326
74 SRA 0.429688 0.788235
75 AFH 0.42953 0.825581
76 TXD 0.427632 0.890244
77 NXX 0.427632 0.865854
78 UP5 0.427632 0.878049
79 DND 0.427632 0.865854
80 6V0 0.427632 0.857143
81 SRP 0.42446 0.843373
82 PR8 0.423611 0.837209
83 TAT 0.423358 0.821429
84 AMO 0.422535 0.865854
85 PTJ 0.42069 0.835294
86 FYA 0.42069 0.864198
87 TXA 0.42069 0.865854
88 CNA 0.420382 0.865854
89 00A 0.41958 0.823529
90 AHX 0.41958 0.835294
91 MAP 0.41844 0.811765
92 NAI 0.418301 0.845238
93 AU1 0.41791 0.831325
94 AP2 0.416667 0.843373
95 A12 0.416667 0.843373
96 25A 0.415493 0.851852
97 AMP MG 0.415385 0.785714
98 COD 0.415094 0.842697
99 ADP BEF 0.414815 0.77907
100 BEF ADP 0.414815 0.77907
101 4TC 0.412903 0.879518
102 APC 0.411765 0.843373
103 NB8 0.410959 0.835294
104 ME8 0.410959 0.806818
105 1ZZ 0.410959 0.806818
106 4UW 0.409091 0.825581
107 NAX 0.409091 0.837209
108 RBY 0.408759 0.843373
109 ADV 0.408759 0.843373
110 ADP MG 0.407407 0.797619
111 P1H 0.405882 0.818182
112 OOB 0.405594 0.864198
113 A A 0.40411 0.829268
114 LAD 0.40411 0.825581
115 UPA 0.403846 0.86747
116 4UU 0.401316 0.833333
117 A3D 0.401235 0.876543
118 DLL 0.4 0.864198
119 XAH 0.4 0.806818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ZPT; Ligand: FAD; Similar sites found: 35
This union binding pocket(no: 1) in the query (biounit: 1zpt.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CQK PIO 0.03786 0.41524 None
2 4O8A FAD 0.00406 0.40431 1.31579
3 1E5Q SHR 0.03589 0.40044 1.31579
4 3VSE SAH 0.03214 0.40615 1.97368
5 4BTV RB3 0.01636 0.43559 2.63158
6 2G37 FAD 0.003755 0.43068 2.63158
7 4DZ1 DAL 0.04468 0.40635 2.7027
8 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.03762 0.40605 2.85714
9 5M42 FMN 0.0007887 0.47802 2.86738
10 1UPR 4IP 0.0119 0.45182 3.25203
11 4RM0 FUC NDG GAL 0.03472 0.41999 3.28947
12 4RM0 FUC NAG GAL 0.04005 0.41683 3.28947
13 4RW3 IPD 0.03903 0.40882 3.31126
14 2G30 ALA ALA PHE 0.001689 0.44869 3.48837
15 1YQC GLV 0.0087 0.42896 3.52941
16 4FFG 0U8 0.004553 0.47333 3.61842
17 2D3Y DU 0.01096 0.43334 3.65297
18 2GC0 PAN 0.027 0.40041 3.7234
19 5UDS ATP 0.03264 0.4093 4.1958
20 1I1E DM2 0.03794 0.41338 4.27632
21 5OCA 9QZ 0.02316 0.43176 5.06912
22 3GXO SAH 0.02394 0.40601 5.42005
23 3O7W SAM 0.03541 0.40073 5.78231
24 3B9O FMN 0.01721 0.40979 5.92105
25 3R75 PYR 0.04741 0.40224 5.92105
26 4R29 SAM 0.0473 0.40079 7.14286
27 4OOE FOM 0.03435 0.4014 7.23684
28 3FGC FMN 0.0001238 0.50162 8.88158
29 3VYW SAM 0.0103 0.41101 8.88158
30 5KF6 FAD 0.00284 0.40552 9.53947
31 5KF6 TFB 0.00284 0.40552 9.53947
32 3NZ1 3NY 0.02359 0.42005 10.728
33 4H6Q FAD 0.005444 0.41178 15.1316
34 4H6Q TFB 0.004674 0.40674 15.1316
35 5TVM PUT 0.03237 0.41195 20
Pocket No.: 2; Query (leader) PDB : 1ZPT; Ligand: FAD; 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: 1zpt.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1ZPT; Ligand: FAD; 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: 1zpt.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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