Receptor
PDB id Resolution Class Description Source Keywords
1PGP 2.5 Å EC: 1.1.1.44 CRYSTALLOGRAPHIC STUDY OF COENZYME, COENZYME ANALOGUE AND SU BINDING IN 6-PHOSPHOGLUCONATE DEHYDROGENASE: IMPLICATIONS FS PECIFICITY AND THE ENZYME MECHANISM OVIS ARIES OXIDOREDUCTASE (CHOH(D)-NADP+(A))
Ref.: CRYSTALLOGRAPHIC STUDY OF COENZYME, COENZYME ANALOG SUBSTRATE BINDING IN 6-PHOSPHOGLUCONATE DEHYDROGENA IMPLICATIONS FOR NADP SPECIFICITY AND THE ENZYME ME STRUCTURE V. 2 651 1994
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6PG A:502;
Valid;
none;
Kd = 2 uM
276.135 C6 H13 O10 P C([C@...
SO4 A:508;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PGP 2.5 Å EC: 1.1.1.44 CRYSTALLOGRAPHIC STUDY OF COENZYME, COENZYME ANALOGUE AND SU BINDING IN 6-PHOSPHOGLUCONATE DEHYDROGENASE: IMPLICATIONS FS PECIFICITY AND THE ENZYME MECHANISM OVIS ARIES OXIDOREDUCTASE (CHOH(D)-NADP+(A))
Ref.: CRYSTALLOGRAPHIC STUDY OF COENZYME, COENZYME ANALOG SUBSTRATE BINDING IN 6-PHOSPHOGLUCONATE DEHYDROGENA IMPLICATIONS FOR NADP SPECIFICITY AND THE ENZYME ME STRUCTURE V. 2 651 1994
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1PGP Kd = 2 uM 6PG C6 H13 O10 P C([C@H]([C....
2 4GWK Kd = 460 uM 3PG C3 H7 O7 P C([C@H](C(....
3 1PGO - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
4 1PGN - NBP C21 H27 Br N7 O17 P3 c1cc(c[n+]....
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 Kd = 460 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 Kd = 460 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 (2D)
Ligand no: 1; Ligand: 6PG; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 6PG 1 1
2 LG6 1 1
3 R10 0.72973 1
4 PA5 0.72973 1
5 I22 0.658537 0.916667
6 GOS 0.647059 0.914286
7 M2P 0.647059 0.914286
8 DEZ 0.605263 1
9 DER 0.605263 1
10 KD0 0.568182 1
11 S6P 0.564103 0.861111
12 F6R 0.534884 0.916667
13 TG6 0.534884 0.916667
14 G6Q 0.511628 0.970588
15 AGP 0.511628 0.704545
16 M6R 0.511628 0.704545
17 PAN 0.511111 0.702128
18 P6T 0.511111 0.942857
19 P6F 0.511111 0.942857
20 2FP 0.511111 0.942857
21 CS2 0.5 0.6
22 R5P 0.5 0.970588
23 LX1 0.5 0.861111
24 9C2 0.5 0.6875
25 GCO 0.5 0.6
26 4TP 0.5 0.829268
27 DX5 0.5 0.837838
28 R52 0.5 0.970588
29 A5P 0.5 0.837838
30 LXP 0.5 0.837838
31 1NT 0.490196 1
32 5SP 0.488372 0.891892
33 5RP 0.488372 0.891892
34 HMS 0.488372 0.891892
35 LRY 0.48 0.75
36 H4P 0.479167 0.727273
37 52L 0.479167 0.755556
38 DXP 0.47619 0.861111
39 TX4 0.465116 0.659574
40 DG6 0.465116 0.815789
41 3PG 0.461538 0.941176
42 HG3 0.459459 0.882353
43 DG2 0.452381 0.911765
44 RUB 0.444444 0.888889
45 RES 0.444444 0.702128
46 XBP 0.444444 0.888889
47 O1B 0.442308 0.647059
48 FQ8 0.425532 0.864865
49 PAI 0.415094 0.75
50 E4P 0.404762 0.911765
51 SEP 0.404762 0.707317
52 22H 0.4 0.693878
Similar Ligands (3D)
Ligand no: 1; Ligand: 6PG; Similar ligands found: 90
No: Ligand Similarity coefficient
1 CT0 0.9038
2 DOC 0.8982
3 PTR 0.8943
4 QTD 0.8933
5 GAR 0.8907
6 TFQ 0.8899
7 NFZ 0.8872
8 MKN 0.8852
9 IRN 0.8843
10 UMP 0.8843
11 M3L 0.8839
12 GK8 0.8837
13 DCM 0.8833
14 UN3 0.8830
15 IGP 0.8819
16 16G 0.8814
17 ALA ALA ALA 0.8798
18 FER 0.8793
19 S7P 0.8789
20 IJ6 0.8788
21 W1G 0.8776
22 3VR 0.8775
23 TBJ 0.8771
24 GHQ 0.8770
25 FLP 0.8765
26 D6P 0.8764
27 3CX 0.8762
28 EP1 0.8752
29 PHQ ALA 0.8744
30 2E5 0.8743
31 VGS 0.8735
32 RK4 0.8728
33 A9B 0.8726
34 DI9 0.8717
35 2O8 0.8709
36 JF5 0.8696
37 M28 0.8696
38 LYS PRO 0.8696
39 C5F 0.8693
40 F6P 0.8691
41 BZM 0.8683
42 8V8 0.8683
43 PMV 0.8680
44 FBP 0.8671
45 HHB 0.8667
46 VFM 0.8663
47 AIR 0.8661
48 S62 0.8660
49 BSA 0.8660
50 RDV 0.8660
51 0K7 0.8654
52 49P 0.8650
53 5ER 0.8642
54 HSA 0.8639
55 MGB 0.8639
56 PAU 0.8636
57 IPE 0.8634
58 5TT 0.8631
59 G6P 0.8627
60 RI2 0.8618
61 A5K 0.8612
62 PLP 0.8608
63 1OS 0.8606
64 FZ0 0.8602
65 P8D 0.8600
66 6C4 0.8596
67 2E6 0.8596
68 2E4 0.8595
69 NY4 0.8592
70 1BW 0.8588
71 AHL 0.8586
72 9JH 0.8585
73 D1Y 0.8585
74 DHJ 0.8584
75 BVS 0.8578
76 GGG 0.8571
77 YI6 0.8571
78 IS2 0.8566
79 OSP 0.8562
80 H2U 0.8562
81 NPS 0.8559
82 WV7 0.8558
83 6MW 0.8558
84 B15 0.8554
85 XI7 0.8553
86 ARG 0.8548
87 NK5 0.8541
88 1XS 0.8526
89 PZX 0.8523
90 MRU 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PGP; Ligand: 6PG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1pgp.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1PGP; Ligand: 6PG; 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: 1pgp.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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