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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...
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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 4 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 4 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 (12)
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....
10 3APT - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
11 1V93 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
12 6FNU - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD; Similar ligands found: 128
No: Ligand ECFP6 Tc MDL keys Tc
1 FAD 1 1
2 FAS 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 FAE 0.751773 0.987654
7 SFD 0.651007 0.860215
8 FDA 0.641892 0.906977
9 FNK 0.602564 0.876405
10 62F 0.572327 0.939024
11 F2N 0.566265 0.886364
12 FMN 0.543307 0.876543
13 FA9 0.526316 0.939759
14 6YU 0.516304 0.860215
15 P6G FDA 0.511628 0.908046
16 FAD NBT 0.508876 0.83871
17 A2D 0.504065 0.875
18 P5F 0.491329 0.941176
19 FAD CNX 0.488506 0.8125
20 AR6 0.488372 0.851852
21 APR 0.488372 0.851852
22 AGS 0.484615 0.811765
23 SAP 0.484615 0.811765
24 M33 0.484375 0.864198
25 BA3 0.484127 0.875
26 HEJ 0.48062 0.851852
27 ATP 0.48062 0.851852
28 ADP 0.480315 0.851852
29 B4P 0.480315 0.875
30 AP5 0.480315 0.875
31 ANP 0.477273 0.831325
32 AQP 0.476923 0.851852
33 5FA 0.476923 0.851852
34 48N 0.469388 0.902439
35 OAD 0.467626 0.876543
36 9X8 0.467626 0.833333
37 FAD NBA 0.467033 0.793814
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AT4 0.465116 0.821429
41 AD9 0.462121 0.831325
42 3OD 0.460993 0.876543
43 RBF 0.460938 0.790123
44 FB0 0.460606 0.835165
45 139 0.460526 0.858824
46 AP0 0.46 0.835294
47 A22 0.459854 0.864198
48 ACP 0.458015 0.853659
49 8QN 0.456522 0.864198
50 PRX 0.454545 0.831325
51 A3R 0.453237 0.86747
52 A1R 0.453237 0.86747
53 G3A 0.452055 0.902439
54 T5A 0.45098 0.872093
55 G5P 0.44898 0.902439
56 ATF 0.448529 0.821429
57 50T 0.44697 0.819277
58 6YZ 0.445255 0.853659
59 ACQ 0.444444 0.853659
60 CNV FAD 0.443182 0.917647
61 ADQ 0.442857 0.853659
62 PAJ 0.442857 0.847059
63 5AL 0.441176 0.864198
64 ADX 0.439394 0.775281
65 CA0 0.439394 0.853659
66 A4P 0.437909 0.831461
67 25L 0.4375 0.864198
68 P33 FDA 0.436464 0.817204
69 5SV 0.435714 0.793103
70 OMR 0.434211 0.818182
71 TXE 0.434211 0.890244
72 ABM 0.434109 0.829268
73 A 0.433071 0.82716
74 AMP 0.433071 0.82716
75 4AD 0.432624 0.855422
76 ADJ 0.432258 0.818182
77 B5M 0.431507 0.878049
78 B5Y 0.431507 0.878049
79 BIS 0.430556 0.802326
80 SRA 0.429688 0.788235
81 AFH 0.42953 0.825581
82 NXX 0.427632 0.865854
83 DND 0.427632 0.865854
84 UP5 0.427632 0.878049
85 6V0 0.427632 0.857143
86 TXD 0.427632 0.890244
87 DQV 0.426667 0.8875
88 SRP 0.42446 0.843373
89 PR8 0.423611 0.837209
90 T99 0.423358 0.821429
91 TAT 0.423358 0.821429
92 AMO 0.422535 0.865854
93 TXA 0.42069 0.865854
94 FYA 0.42069 0.864198
95 PTJ 0.42069 0.835294
96 CNA 0.420382 0.865854
97 00A 0.41958 0.823529
98 AHX 0.41958 0.835294
99 MAP 0.41844 0.811765
100 NAI 0.418301 0.845238
101 AU1 0.41791 0.831325
102 A12 0.416667 0.843373
103 AP2 0.416667 0.843373
104 25A 0.415493 0.851852
105 9ZA 0.415493 0.845238
106 9ZD 0.415493 0.845238
107 COD 0.415094 0.842697
108 4TC 0.412903 0.879518
109 APC 0.411765 0.843373
110 ME8 0.410959 0.806818
111 1ZZ 0.410959 0.806818
112 NB8 0.410959 0.835294
113 4UW 0.409091 0.825581
114 NAX 0.409091 0.837209
115 F2R 0.408805 0.850575
116 RBY 0.408759 0.843373
117 ADV 0.408759 0.843373
118 P1H 0.405882 0.818182
119 OOB 0.405594 0.864198
120 LAD 0.40411 0.825581
121 A A 0.40411 0.829268
122 UPA 0.403846 0.86747
123 4UU 0.401316 0.833333
124 GA7 0.401316 0.865854
125 A3D 0.401235 0.876543
126 80F 0.401235 0.808989
127 XAH 0.4 0.806818
128 DLL 0.4 0.864198
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ZPT; Ligand: FAD; Similar sites found with APoc: 77
This union binding pocket(no: 1) in the query (biounit: 1zpt.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 5KK4 44E None
3 4CQK PIO None
4 4O8A FAD 1.31579
5 1E5Q SHR 1.31579
6 1RYD GLC 1.97368
7 3VSE SAH 1.97368
8 1BW9 NAD 1.97368
9 5C8W PCG 2.0979
10 4MOB ADP 2.30263
11 3JQF AX2 2.43056
12 3T0X DIW 2.43902
13 2G37 FAD 2.63158
14 4BTV RB3 2.63158
15 3FSY SCA 2.63158
16 3ZF8 GDP 2.63158
17 4DZ1 DAL 2.7027
18 3HCH RSM 2.73973
19 5O74 GDP 2.77778
20 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 2.85714
21 5M42 FMN 2.86738
22 6GNO XDI 2.96296
23 3T4L ZEA 2.96296
24 1QH9 LAC 3.01724
25 6EK3 OUL 3.16742
26 1UPR 4IP 3.25203
27 2IMP LAC 3.28947
28 4RM0 FUC NDG GAL 3.28947
29 4RM0 FUC NAG GAL 3.28947
30 5DNK SAH 3.28947
31 4RW3 IPD 3.31126
32 2G30 ALA ALA PHE 3.48837
33 1YQC GLV 3.52941
34 4FFG 0U8 3.61842
35 4EIL CB3 3.61842
36 4NMC 2OP 3.61842
37 4NMC FAD 3.61842
38 2D3Y DU 3.65297
39 2GC0 PAN 3.7234
40 1I1E DM2 4.27632
41 4L9I 8PR 4.27632
42 4MZU TDR 4.60526
43 3F8C HT1 4.7619
44 3TD3 GLY 4.87805
45 5OCA 9QZ 5.06912
46 3GWZ SAH 5.42005
47 3GXO SAH 5.42005
48 5XJ7 87O 5.47264
49 3HAZ FAD 5.59211
50 3B9O FMN 5.92105
51 3R75 PYR 5.92105
52 2BIF SIN 6.25
53 3RMK BML 6.25
54 5WAN FMN 6.57895
55 4R29 SAM 7.14286
56 4OOE FOM 7.23684
57 5GG9 8GT 7.23684
58 3O01 DXC 7.89474
59 6FWH 5LD 8.55263
60 1LT3 GAL BGC 8.73786
61 3FGC FMN 8.88158
62 3VYW SAM 8.88158
63 5DYO FLU 8.96226
64 5YSI NCA 9.21053
65 2Z49 AMG 9.53947
66 5KF6 FAD 9.53947
67 5KF6 TFB 9.53947
68 3CF6 SP1 9.86842
69 4OKE AMP 10.119
70 2GBB CIT 10.2564
71 3L1N PLM 10.3093
72 3NZ1 3NY 10.728
73 1DTL BEP 14.9068
74 4H6Q FAD 15.1316
75 4H6Q TFB 15.1316
76 5TVM PUT 20
77 4OGQ 7PH 20.5882
Pocket No.: 2; Query (leader) PDB : 1ZPT; Ligand: FAD; Similar sites found with APoc: 42
This union binding pocket(no: 2) in the query (biounit: 1zpt.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 5OCS CIT 1.97368
2 1KC7 PPR 1.97368
3 2BJF DXC 2.30263
4 3JQ8 DX3 2.43056
5 3BMN AX3 2.43056
6 3BFV ADP 2.95203
7 4RP9 ASC 3.28947
8 1YKD CMP 3.28947
9 4WCX MET 3.61842
10 4XBA GMP 3.61842
11 3VNM SDD 4.09556
12 1IUP ALQ 4.60993
13 2W92 NGT 4.93421
14 1J6X MET 5
15 3FHQ BMA NGT MAN MAN 5.26316
16 1NE6 SP1 6.00707
17 3QDV A2G 6.29371
18 3QDW A2G 6.29371
19 2OFD NGA 6.33803
20 1TJY PAV 6.57895
21 3T95 PAV 7.16418
22 5ZMY TAR 7.23684
23 5EI3 5O8 7.37327
24 1GT4 UNA 7.54717
25 2BCG GER 7.56579
26 3CBC DBS 7.57576
27 2V73 SIA 7.8534
28 6E2B PT7 7.89474
29 5H9P TD2 8.22785
30 1AV5 AP2 8.73016
31 6CWH 6LA 8.79121
32 1OFL NGK GCD 9.53947
33 3K7S R52 10.0559
34 3N1S 5GP 10.084
35 1VKF CIT 11.1702
36 1ZEI CRS 13.2075
37 4INI AMP 13.8462
38 5F6U 5VK 14.0127
39 4URF 1PS 14.1129
40 4YHO 4CC 15.9817
41 5HWV MBN 16.9231
42 2HK1 FUD 22.0395
Pocket No.: 3; Query (leader) PDB : 1ZPT; Ligand: FAD; Similar sites found with APoc: 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 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1ZPT; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1zpt.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
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