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Receptor
PDB id Resolution Class Description Source Keywords
3C3D 2.5 Å EC: 2.7.8.- CRYSTAL STRUCTURE OF 2-PHOSPHO-(S)-LACTATE TRANSFERASE FROM METHANOSARCINA MAZEI IN COMPLEX WITH FO AND PHOSPHATE. N ORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET MAR46 METHANOSARCINA MAZEI GO1 ALPHA-BETA PROTEIN STRUCTURAL GENOMICS PSI-2 PROTEIN STRUCTURE INITIATIVE NORTHEAST STRUCTURAL GENOMICS CONSORTIUM NESG MAGNESIUM TRANSFERASE
Ref.: MOLECULAR INSIGHTS INTO THE BIOSYNTHESIS OF THE F420 COENZYME. J.BIOL.CHEM. V. 283 11832 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FO1 A:401;
B:401;
C:401;
D:401;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 1.38 mM
363.322 C16 H17 N3 O7 c1cc2...
PO4 A:402;
B:402;
C:402;
D:402;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3C3D 2.5 Å EC: 2.7.8.- CRYSTAL STRUCTURE OF 2-PHOSPHO-(S)-LACTATE TRANSFERASE FROM METHANOSARCINA MAZEI IN COMPLEX WITH FO AND PHOSPHATE. N ORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET MAR46 METHANOSARCINA MAZEI GO1 ALPHA-BETA PROTEIN STRUCTURAL GENOMICS PSI-2 PROTEIN STRUCTURE INITIATIVE NORTHEAST STRUCTURAL GENOMICS CONSORTIUM NESG MAGNESIUM TRANSFERASE
Ref.: MOLECULAR INSIGHTS INTO THE BIOSYNTHESIS OF THE F420 COENZYME. J.BIOL.CHEM. V. 283 11832 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3C3D Kd = 1.38 mM FO1 C16 H17 N3 O7 c1cc2c(cc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3C3D Kd = 1.38 mM FO1 C16 H17 N3 O7 c1cc2c(cc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3C3D Kd = 1.38 mM FO1 C16 H17 N3 O7 c1cc2c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FO1; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 FO1 1 1
2 HDF 1 1
3 6J4 0.508333 0.833333
4 F42 0.508333 0.833333
5 RBF 0.423913 0.871429
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3C3D; Ligand: FO1; Similar sites found with APoc: 63
This union binding pocket(no: 1) in the query (biounit: 3c3d.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 4GV8 DUP None
2 3OZG SSI 1.2
3 1PZM 5GP 1.4218
4 4Y30 49L 1.92926
5 5HIP 61O 1.9802
6 4ITH RCM 2.04082
7 3ACC 5GP 2.20994
8 3WLV AZA 2.2508
9 1UDY FAD 2.2508
10 4DHY S41 2.2508
11 4DXJ IPE 2.2508
12 1EGD FAD 2.2508
13 1JQI FAD 2.2508
14 2HQM FAD 2.29645
15 5KZD RCJ 2.38908
16 1KZN CBN 2.43902
17 5UAV TFB 2.57235
18 5UAV NDP 2.57235
19 6B5G NAD 2.57235
20 6B5G CQY 2.57235
21 4EVQ PHB 2.57235
22 3PFD FDA 2.89389
23 5E72 SAM 2.89389
24 6BXI ANP 2.89389
25 4RHY 3QG 2.98507
26 1G2O IMH 2.98507
27 1L6O SER LEU LYS LEU MET THR THR VAL 3.15789
28 1P19 IMP 3.16742
29 4HJY NAG NAG NAG 3.21543
30 6APV 3L4 3.24074
31 4REP FAD 3.53698
32 2JBH 5GP 3.55556
33 4EZW ASN ARG LEU LEU LEU THR GLY 3.65297
34 4PO2 ASN ARG LEU LEU LEU THR GLY 3.82979
35 4CFP NAG AMU NAG AMV 3.85852
36 3S2Y FMN 4.0201
37 1BZY IMU 4.14747
38 1VAY AZA 4.18118
39 4MV1 ADP 4.50161
40 1Z82 G3P 4.50161
41 3QXV MTX 4.7619
42 5XFH NAG MAN BMA MAN NAG GAL 4.82759
43 4YSX EPH 5.14469
44 3RHJ NAP 5.14469
45 3KV5 OGA 5.14469
46 1H5Q NAP 5.28302
47 4PFO ADP 5.46624
48 5YW5 ADE 5.58659
49 5GUE GGS 5.78778
50 5EYP GTP 5.91716
51 1E7S NAP 6.10932
52 5K5M 68T 6.10932
53 4R81 FMN 6.31068
54 1YFZ IMP 6.43087
55 3UBM COA 6.43087
56 1QK3 5GP 7.29614
57 3PNL ADP 7.71704
58 1OE0 TTP 7.82609
59 5ITZ GTP 7.87402
60 5BNS 4VM 9.32476
61 3UKR CKH 10.3333
62 5EFW FMN 15.8621
63 4Q5H ANP 17.1053
Pocket No.: 2; Query (leader) PDB : 3C3D; Ligand: FO1; Similar sites found with APoc: 32
This union binding pocket(no: 2) in the query (biounit: 3c3d.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 6EJI UD2 1.60772
2 2CDC XYP 1.92926
3 2CDC NAP 1.92926
4 4X7R 3YW 2.2508
5 4X7R UDP 2.2508
6 1DFO FFO 2.2508
7 5DKK FMN 2.75862
8 4GYI ADP 2.89389
9 1DRY AKG 2.89389
10 1DRY AAG 2.89389
11 3OZV ECN 3.21543
12 4U0I 0LI 3.21543
13 1D0L BLG 3.85852
14 2Z48 A2G 3.85852
15 4XSU GLC 4.18006
16 4XSU UDP 4.18006
17 4ZSD 7I6 4.87805
18 2OYS FMN 4.95868
19 3T64 DU3 4.97238
20 4YQE FMN 5.07614
21 4YQE PLQ 5.07614
22 4L3L 5FI 5.26316
23 5SWB NAG BMA MAN MAN MAN MAN 5.46624
24 1XG5 NAP 6.09319
25 3FSY SCA 7.07396
26 6CEN ACE GLY VAL NLE ARG ILE NH2 9.21053
27 5L0S UDP 9.32476
28 6AR9 3L4 9.92647
29 1QM5 PLP 10.9325
30 3OJI PYV 11.1111
31 4RRG A3T 14.1844
32 2GTE VA 17.7419
Pocket No.: 3; Query (leader) PDB : 3C3D; Ligand: FO1; Similar sites found with APoc: 5
This union binding pocket(no: 3) in the query (biounit: 3c3d.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 2YVE MBT 1.62162
2 2PZ8 APC 2.8169
3 1ON3 MCA 2.89389
4 2OAZ I96 4.18006
5 3IA4 MTX 8.64198
Pocket No.: 4; Query (leader) PDB : 3C3D; Ligand: FO1; Similar sites found with APoc: 14
This union binding pocket(no: 4) in the query (biounit: 3c3d.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 2X34 UQ8 2.20994
2 2X32 OTP 2.23464
3 5IQT 6CU 2.57235
4 3GXO SAH 2.89389
5 1B8O IMH 3.52113
6 5ICE SAH 3.85852
7 2Z4T C5P 5.78778
8 2WKQ FMN 5.78778
9 3O7J 2AL 5.82011
10 4J5R A1R 7.53425
11 5TVI O8N 7.6087
12 3HMO STU 8.47953
13 2Q37 3AL 9.94475
14 4K38 SAM 11.3514
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