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Receptor
PDB id Resolution Class Description Source Keywords
2P4Q 2.37 Å EC: 1.1.1.44 CRYSTAL STRUCTURE ANALYSIS OF GND1 IN SACCHAROMYCES CEREVISI SACCHAROMYCES CEREVISIAE ROSSMANN FOLD OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF SACCHAROMYCES CEREVISIAE 6-PHOSPHOGLUCONATE DEHYDROGENASE GND1 BMC STRUCT.BIOL. V. 7 38 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FLC A:501;
A:502;
Valid;
Valid;
none;
none;
submit data
189.1 C6 H5 O7 C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2P4Q 2.37 Å EC: 1.1.1.44 CRYSTAL STRUCTURE ANALYSIS OF GND1 IN SACCHAROMYCES CEREVISI SACCHAROMYCES CEREVISIAE ROSSMANN FOLD OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF SACCHAROMYCES CEREVISIAE 6-PHOSPHOGLUCONATE DEHYDROGENASE GND1 BMC STRUCT.BIOL. V. 7 38 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2P4Q - FLC C6 H5 O7 C(C(=O)[O-....
70% 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 2ZYA - 6PG C6 H13 O10 P C([C@H]([C....
2 3FWN - ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
3 2ZYD - GLO C6 H12 O6 C([C@H]([C....
4 2W8Z - 6PG C6 H13 O10 P C([C@H]([C....
5 2W90 - 6PG C6 H13 O10 P C([C@H]([C....
6 1PGP Kd = 2 uM 6PG C6 H13 O10 P C([C@H]([C....
7 4GWK Ki = 489 uM 3PG C3 H7 O7 P C([C@H](C(....
8 1PGO - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 1PGN - NBP C21 H27 Br N7 O17 P3 c1cc(c[n+]....
10 2IYO - 6PG C6 H13 O10 P C([C@H]([C....
11 2IZ1 - RES C4 H10 N O8 P C([C@H]([C....
12 2P4Q - FLC C6 H5 O7 C(C(=O)[O-....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2ZYA - 6PG C6 H13 O10 P C([C@H]([C....
2 3FWN - ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
3 2ZYD - GLO C6 H12 O6 C([C@H]([C....
4 6FQZ - 6PG C6 H13 O10 P C([C@H]([C....
5 2W8Z - 6PG C6 H13 O10 P C([C@H]([C....
6 2W90 - 6PG C6 H13 O10 P C([C@H]([C....
7 1PGP Kd = 2 uM 6PG C6 H13 O10 P C([C@H]([C....
8 4GWK Ki = 489 uM 3PG C3 H7 O7 P C([C@H](C(....
9 1PGO - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 1PGN - NBP C21 H27 Br N7 O17 P3 c1cc(c[n+]....
11 2IYO - 6PG C6 H13 O10 P C([C@H]([C....
12 2IZ1 - RES C4 H10 N O8 P C([C@H]([C....
13 2P4Q - FLC C6 H5 O7 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FLC; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FLC 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2P4Q; Ligand: FLC; Similar sites found with APoc: 42
This union binding pocket(no: 1) in the query (biounit: 2p4q.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 3CGB FAD 1.66667
2 4JDR FAD 1.89873
3 3ICS FAD 2.01207
4 3ICR FAD 2.01207
5 3ICT FAD 2.01207
6 3ZUY TCH 2.16718
7 3IHG FAD 2.41449
8 3NTD FAD 2.61569
9 5FJN FAD 2.63158
10 5FJN BE2 2.63158
11 3OJO NAD 2.78422
12 3UDG TMP 2.99003
13 1NAA ABL 3.01811
14 1NAA 6FA 3.01811
15 5I39 FAD 3.18627
16 4HA6 FAD 3.21932
17 6F97 FAD 3.21932
18 4MOP 2H5 3.62173
19 2Q7V FAD 4
20 1COY FAD 4.02414
21 3UOY FAD 4.02414
22 3UOY NAP 4.02414
23 5ZYN FAD 4.4586
24 2QA1 FAD 4.62777
25 6H3O FAD 4.62777
26 1I8T FAD 4.63215
27 1RYI FAD 4.97382
28 1RYI GOA 4.97382
29 5MIT FAD 5.19878
30 5MIT NAP 5.19878
31 4MIG G3F 5.24691
32 3NTA FAD 5.6338
33 4IOK ADP 6.63984
34 4IOK XPO 6.63984
35 5TUK FAD 7.35294
36 3S5W FAD 7.44467
37 4L2I FAD 7.60456
38 4COL DTP 8.04829
39 1ZK7 FAD 8.65191
40 2F5Z FAD 15.625
41 1E6E FAD 17.1875
42 2PEZ DAT 17.3184
Pocket No.: 2; Query (leader) PDB : 2P4Q; Ligand: FLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2p4q.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2P4Q; Ligand: FLC; Similar sites found with APoc: 18
This union binding pocket(no: 3) in the query (biounit: 2p4q.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 1Q7E MET 1.63551
3 2RHO GDP 2.21328
4 5NM7 GLY 2.25564
5 4F06 PHB 3.2345
6 4MRP GSH 3.82294
7 3CEV ARG 4.34783
8 1T0S BML 6.36364
9 4URX FK1 7.02703
10 6BVK EAV 7.78443
11 6BVM EBV 7.78443
12 3KP6 SAL 13.9073
13 1NU4 MLA 18.5567
14 5U5G 7VD 18.7123
15 5Z84 CHD 32.1429
16 5ZCO CHD 32.1429
17 5XVH TLA 37.5817
18 2Y69 CHD 41.2698
Pocket No.: 4; Query (leader) PDB : 2P4Q; Ligand: FLC; 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: 2p4q.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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