Receptor
PDB id Resolution Class Description Source Keywords
3RHJ 1.89 Å EC: 1.5.1.6 CRYSTAL STRUCTURE OF THE E673A MUTANT OF THE C-TERMINAL DOMA 10'FORMYLTETRAHYDROFOLATE DEHYDROGENASE IN COMPLEX WITH CO-N ADP RATTUS NORVEGICUS FDH OXIDOREDUCTASE
Ref.: CONSERVED CATALYTIC RESIDUES OF THE ALDH1L1 ALDEHYD DEHYDROGENASE DOMAIN CONTROL BINDING AND DISCHARGIN COENZYME. J.BIOL.CHEM. V. 286 23357 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:108;
B:108;
C:109;
D:107;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NAP A:101;
B:101;
C:101;
D:101;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 0.0073 uM
743.405 C21 H28 N7 O17 P3 c1cc(...
SO4 A:102;
A:103;
A:104;
A:105;
A:106;
A:107;
B:102;
B:103;
B:104;
B:105;
B:106;
B:107;
C:102;
C:103;
C:104;
C:105;
C:106;
C:107;
C:108;
D:102;
D:103;
D:104;
D:105;
D:106;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RHJ 1.89 Å EC: 1.5.1.6 CRYSTAL STRUCTURE OF THE E673A MUTANT OF THE C-TERMINAL DOMA 10'FORMYLTETRAHYDROFOLATE DEHYDROGENASE IN COMPLEX WITH CO-N ADP RATTUS NORVEGICUS FDH OXIDOREDUCTASE
Ref.: CONSERVED CATALYTIC RESIDUES OF THE ALDH1L1 ALDEHYD DEHYDROGENASE DOMAIN CONTROL BINDING AND DISCHARGIN COENZYME. J.BIOL.CHEM. V. 286 23357 2011
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4GNZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 3RHR Kd = 5.7 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
3 3RHJ Kd = 0.0073 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 4GO2 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
5 2O2R - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
6 3RHL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 3RHO Kd = 0.26 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 3RHQ Kd = 9.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 2O2Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
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 4GNZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 3RHR Kd = 5.7 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
3 3RHJ Kd = 0.0073 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 4GO2 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
5 2O2R - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
6 3RHL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 3RHO Kd = 0.26 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 3RHQ Kd = 9.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 2O2Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (66)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5AC1 - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
2 5L2O ic50 = 0.76 uM 6ZW C14 H17 N O2 CCN(CC)c1c....
3 6DUM ic50 = 0.08 uM A5Y C21 H17 F N4 O2 S c1ccc(cc1)....
4 5L2N ic50 = 2.8 uM 6ZU C18 H16 O5 S CC1=C(C(=O....
5 1BXS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 5ABM - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
7 5L2M Ki = 170 nM 6ZY C22 H25 N O4 Cc1c(oc2c1....
8 4X4L ic50 = 4.6 uM 3XG C21 H25 N3 O3 S2 CCOC(=O)CS....
9 5AC0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
10 4WP7 ic50 = 0.8 uM 3SR C22 H30 N6 O4 CC(C)CCn1c....
11 4WB9 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
12 4WPN ic50 = 0.21 uM 3ST C19 H30 N6 O3 CC(C)CCn1c....
13 5AC2 - TXE C21 H31 N7 O14 P2 c1nc(c2c(n....
14 4I9B - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 4I3X - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
16 5N5S Kd = 31 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
17 4PZ2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
18 2ID2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
19 1WNB - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
20 3IWK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 4A0M - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
22 4GNZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
23 3RHR Kd = 5.7 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
24 3RHJ Kd = 0.0073 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
25 4GO2 - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
26 2O2R - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
27 3RHL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 3RHO Kd = 0.26 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
29 3RHQ Kd = 9.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 2O2Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 3JZ4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
32 1O01 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
33 2ONM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
34 2VLE - DZN C21 H20 O9 c1cc(ccc1C....
35 3INL - BXB C15 H11 Cl2 N O3 c1cc(c(c(c....
36 3SZ9 - I3E C11 H14 O CCc1ccc(cc....
37 4FR8 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 1O04 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
39 3INJ - BXB C15 H11 Cl2 N O3 c1cc(c(c(c....
40 2ONP - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
41 1O02 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
42 5L13 Ki = 19 nM 6ZE C17 H18 O3 CCCC1=C(c2....
43 1NZX - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
44 4KWG ic50 = 2.4 uM 2AK C9 H6 Br N O2 Cc1cc2c(c(....
45 4KWF ic50 = 82 uM 3AK C15 H11 N O2 c1ccc(cc1)....
46 4FQF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 1NZZ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
48 5X5U - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
49 2W8Q - SIN C4 H6 O4 C(CC(=O)O)....
50 2W8R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
51 1UXT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
52 1UXV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
53 1UXR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
54 1UXQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
55 2IMP - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
56 3ZQA - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
57 2WOX - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
58 5IUW - IAC C10 H9 N O2 c1ccc2c(c1....
59 5IUV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
60 1O9J - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
61 4I8P - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
62 3IWJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
63 1T90 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
64 6ALJ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
65 6B5G Kd = 0.26 uM CQY C21 H26 N4 O4 S CCOc1ccsc1....
66 6B5H Kd = 1.1 uM CU4 C24 H17 F N4 O3 S CS(=O)(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAP; Similar ligands found: 132
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 ADP MG 0.454545 0.944444
46 PAP 0.451613 0.931507
47 A2D 0.445378 0.945205
48 AN2 0.442623 0.932432
49 7L1 0.441558 0.777778
50 SAP 0.44 0.896104
51 ADP PO3 0.44 0.944444
52 AGS 0.44 0.896104
53 ATP MG 0.44 0.944444
54 M33 0.439024 0.906667
55 AR6 AR6 0.438849 0.945205
56 BA3 0.438017 0.945205
57 ADP BMA 0.43609 0.92
58 OAD 0.43609 0.92
59 DQV 0.435714 0.958904
60 HEJ 0.435484 0.945205
61 ATP 0.435484 0.945205
62 OOB 0.435115 0.958904
63 AP5 0.434426 0.945205
64 B4P 0.434426 0.945205
65 GAP 0.433071 0.92
66 0WD 0.432432 0.922078
67 2A5 0.432 0.87013
68 5FA 0.432 0.945205
69 AQP 0.432 0.945205
70 AT4 0.430894 0.907895
71 HQG 0.430769 0.932432
72 00A 0.428571 0.909091
73 DAL AMP 0.427481 0.932432
74 8LQ 0.427481 0.907895
75 CA0 0.427419 0.92
76 ADP ALF 0.426357 0.871795
77 ALF ADP 0.426357 0.871795
78 9X8 0.425373 0.871795
79 KG4 0.424 0.92
80 ACP 0.424 0.92
81 NAJ PZO 0.423841 0.897436
82 9SN 0.423358 0.897436
83 VO4 ADP 0.423077 0.932432
84 ADP VO4 0.423077 0.932432
85 WAQ 0.422222 0.884615
86 V3L 0.421875 0.945205
87 ACQ 0.421875 0.92
88 ADQ 0.421053 0.92
89 AR6 0.420635 0.918919
90 APR 0.420635 0.918919
91 ATP A 0.42029 0.958333
92 ATP A A A 0.42029 0.958333
93 CO7 0.419753 0.786517
94 3OD 0.419118 0.92
95 1ZZ 0.419118 0.841463
96 DLL 0.41791 0.958904
97 AD9 0.417323 0.92
98 NAX 0.416667 0.875
99 OVE 0.416667 0.857143
100 MYR AMP 0.416058 0.841463
101 AV2 0.415385 0.868421
102 A3P 0.414634 0.944444
103 NNR 0.414414 0.72973
104 OMR 0.413793 0.831325
105 6YZ 0.412214 0.92
106 ANP 0.410853 0.92
107 A1R 0.410448 0.860759
108 45A 0.409836 0.893333
109 ABM 0.409836 0.893333
110 A 0.408333 0.944444
111 AMP 0.408333 0.944444
112 SON 0.408 0.933333
113 5AL 0.407692 0.932432
114 PPS 0.407692 0.829268
115 8LE 0.407692 0.896104
116 NAI 0.406897 0.909091
117 7D3 0.406504 0.857143
118 ADX 0.404762 0.829268
119 ATF 0.40458 0.907895
120 3UK 0.404412 0.945946
121 AMP DBH 0.404255 0.894737
122 TYR AMP 0.404255 0.921053
123 139 0.402685 0.875
124 50T 0.401575 0.906667
125 SRP 0.401515 0.907895
126 8LH 0.401515 0.907895
127 A A 0.40146 0.972222
128 B5V 0.40146 0.933333
129 FA5 0.4 0.933333
130 B5M 0.4 0.921053
131 3AM 0.4 0.90411
132 A3R 0.4 0.860759
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RHJ; Ligand: NAP; Similar sites found with APoc: 30
This union binding pocket(no: 1) in the query (biounit: 3rhj.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 2Y5D NAP 21.6634
2 2Y5D NAP 21.6634
3 4NS3 NAD 37.3002
4 3HAZ NAD 37.911
5 6D97 NAD 38.8781
6 6D97 NAD 38.8781
7 6D97 NAD 38.8781
8 6D97 NAD 38.8781
9 6D97 NAD 38.8781
10 6D97 NAD 38.8781
11 5KF6 NAD 39.4584
12 5KF6 NAD 39.4584
13 5KF6 NAD 39.4584
14 5KF6 NAD 39.4584
15 4OE4 NAD 40.619
16 4OE4 NAD 40.619
17 5UCD NAP 43.1072
18 5UCD NAP 43.1072
19 4I3V NAD 45.9016
20 4I3V NAD 45.9016
21 4I3V NAD 45.9016
22 4I3V NAD 45.9016
23 3EFV NAD 46.3203
24 3EFV NAD 46.3203
25 3EFV NAD 46.3203
26 3EFV NAD 46.3203
27 3EFV NAD 46.3203
28 3EFV NAD 46.3203
29 2BJK NAD 46.5116
30 2BJK NAD 46.5116
Pocket No.: 2; Query (leader) PDB : 3RHJ; Ligand: NAP; Similar sites found with APoc: 31
This union binding pocket(no: 2) in the query (biounit: 3rhj.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 2Y5D NAP 21.6634
2 2Y5D NAP 21.6634
3 4NS3 NAD 37.3002
4 3HAZ NAD 37.911
5 6D97 NAD 38.8781
6 6D97 NAD 38.8781
7 6D97 NAD 38.8781
8 6D97 NAD 38.8781
9 6D97 NAD 38.8781
10 6D97 NAD 38.8781
11 5KF6 NAD 39.4584
12 5KF6 NAD 39.4584
13 5KF6 NAD 39.4584
14 5KF6 NAD 39.4584
15 4OE4 NAD 40.619
16 4OE4 NAD 40.619
17 5UCD NAP 43.1072
18 5UCD NAP 43.1072
19 6O4C NAD 45.2242
20 4I3V NAD 45.9016
21 4I3V NAD 45.9016
22 4I3V NAD 45.9016
23 4I3V NAD 45.9016
24 3EFV NAD 46.3203
25 3EFV NAD 46.3203
26 3EFV NAD 46.3203
27 3EFV NAD 46.3203
28 3EFV NAD 46.3203
29 3EFV NAD 46.3203
30 2BJK NAD 46.5116
31 2BJK NAD 46.5116
Pocket No.: 3; Query (leader) PDB : 3RHJ; Ligand: NAP; Similar sites found with APoc: 32
This union binding pocket(no: 3) in the query (biounit: 3rhj.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 2Y5D NAP 21.6634
2 2Y5D NAP 21.6634
3 4NS3 NAD 37.3002
4 3HAZ NAD 37.911
5 6D97 NAD 38.8781
6 6D97 NAD 38.8781
7 6D97 NAD 38.8781
8 6D97 NAD 38.8781
9 6D97 NAD 38.8781
10 6D97 NAD 38.8781
11 5KF6 NAD 39.4584
12 5KF6 NAD 39.4584
13 5KF6 NAD 39.4584
14 5KF6 NAD 39.4584
15 4OE4 NAD 40.619
16 4OE4 NAD 40.619
17 5UCD NAP 43.1072
18 5UCD NAP 43.1072
19 4I3V NAD 45.9016
20 4I3V NAD 45.9016
21 4I3V NAD 45.9016
22 4I3V NAD 45.9016
23 4I3V NAD 45.9016
24 4I3V NAD 45.9016
25 3EFV NAD 46.3203
26 3EFV NAD 46.3203
27 3EFV NAD 46.3203
28 3EFV NAD 46.3203
29 3EFV NAD 46.3203
30 3EFV NAD 46.3203
31 2BJK NAD 46.5116
32 2BJK NAD 46.5116
Pocket No.: 4; Query (leader) PDB : 3RHJ; Ligand: NAP; Similar sites found with APoc: 30
This union binding pocket(no: 4) in the query (biounit: 3rhj.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 2Y5D NAP 21.6634
2 2Y5D NAP 21.6634
3 4NS3 NAD 37.3002
4 3HAZ NAD 37.911
5 6D97 NAD 38.8781
6 6D97 NAD 38.8781
7 6D97 NAD 38.8781
8 6D97 NAD 38.8781
9 6D97 NAD 38.8781
10 6D97 NAD 38.8781
11 5KF6 NAD 39.4584
12 5KF6 NAD 39.4584
13 5KF6 NAD 39.4584
14 5KF6 NAD 39.4584
15 4OE4 NAD 40.619
16 4OE4 NAD 40.619
17 5UCD NAP 43.1072
18 5UCD NAP 43.1072
19 4I3V NAD 45.9016
20 4I3V NAD 45.9016
21 4I3V NAD 45.9016
22 4I3V NAD 45.9016
23 3EFV NAD 46.3203
24 3EFV NAD 46.3203
25 3EFV NAD 46.3203
26 3EFV NAD 46.3203
27 3EFV NAD 46.3203
28 3EFV NAD 46.3203
29 2BJK NAD 46.5116
30 2BJK NAD 46.5116
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