Receptor
PDB id Resolution Class Description Source Keywords
2W90 2.2 Å EC: 1.1.1.44 GEOBACILLUS STEAROTHERMOPHILUS 6-PHOSPHOGLUCONATE DEHYDROGEN WITH BOUND 6-PHOSPHOGLUCONATE GEOBACILLUS STEAROTHERMOPHILUS 6PDH GEOBACILLUS DEHYDROGENASE PHSOPHOGLUCONATE OXIDORED
Ref.: GEOBACILLUS STEAROTHERMOPHILUS 6-PHOSPHOGLUCONATE DEHYDROGENASE, COMPLEXED WITH 6-PHOSPHOGLUCONATE. ACTA CRYSTALLOGR.,SECT.F V. 65 450 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6PG A:500;
Valid;
none;
submit data
276.135 C6 H13 O10 P C([C@...
SO4 B:500;
B:501;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
TRS A:501;
A:502;
Invalid;
Invalid;
none;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2W90 2.2 Å EC: 1.1.1.44 GEOBACILLUS STEAROTHERMOPHILUS 6-PHOSPHOGLUCONATE DEHYDROGEN WITH BOUND 6-PHOSPHOGLUCONATE GEOBACILLUS STEAROTHERMOPHILUS 6PDH GEOBACILLUS DEHYDROGENASE PHSOPHOGLUCONATE OXIDORED
Ref.: GEOBACILLUS STEAROTHERMOPHILUS 6-PHOSPHOGLUCONATE DEHYDROGENASE, COMPLEXED WITH 6-PHOSPHOGLUCONATE. ACTA CRYSTALLOGR.,SECT.F V. 65 450 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2W8Z - 6PG C6 H13 O10 P C([C@H]([C....
2 2W90 - 6PG C6 H13 O10 P C([C@H]([C....
70% Homology Family (12)
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 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 (12)
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 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-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6PG; Similar ligands found: 48
No: Ligand ECFP6 Tc MDL keys Tc
1 LG6 1 1
2 6PG 1 1
3 PA5 0.72973 1
4 R10 0.72973 1
5 I22 0.658537 0.916667
6 M2P 0.647059 0.914286
7 DER 0.605263 1
8 DEZ 0.605263 1
9 KD0 0.568182 1
10 S6P 0.564103 0.861111
11 TG6 0.534884 0.916667
12 F6R 0.534884 0.916667
13 M6R 0.511628 0.704545
14 AGP 0.511628 0.704545
15 G6Q 0.511628 0.970588
16 PAN 0.511111 0.702128
17 P6F 0.511111 0.942857
18 P6T 0.511111 0.942857
19 2FP 0.511111 0.942857
20 GCO 0.5 0.6
21 DX5 0.5 0.837838
22 R52 0.5 0.970588
23 LX1 0.5 0.861111
24 R5P 0.5 0.970588
25 A5P 0.5 0.837838
26 CS2 0.5 0.6
27 LXP 0.5 0.837838
28 4TP 0.5 0.829268
29 1NT 0.490196 1
30 HMS 0.488372 0.891892
31 5RP 0.488372 0.891892
32 5SP 0.488372 0.891892
33 LRY 0.48 0.75
34 H4P 0.479167 0.727273
35 52L 0.479167 0.755556
36 DXP 0.47619 0.861111
37 DG6 0.465116 0.815789
38 TX4 0.465116 0.659574
39 3PG 0.461538 0.941176
40 HG3 0.459459 0.882353
41 DG2 0.452381 0.911765
42 XBP 0.444444 0.888889
43 RUB 0.444444 0.888889
44 RES 0.444444 0.702128
45 PAI 0.415094 0.75
46 E4P 0.404762 0.911765
47 SEP 0.404762 0.707317
48 22H 0.4 0.693878
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2W90; Ligand: 6PG; Similar sites found: 36
This union binding pocket(no: 1) in the query (biounit: 2w90.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.02341 0.42369 None
2 4OAS 2SW 0.01295 0.40696 None
3 3TDC 0EU 0.0005541 0.49737 2.33546
4 5AAV GW5 0.01385 0.40904 2.38095
5 3QCQ 3Q0 0.01286 0.42488 2.88462
6 5LX9 OLB 0.002708 0.43909 3.25733
7 2E2R 2OH 0.008054 0.40299 4.09836
8 1XVB 3BR 0.01336 0.414 4.11765
9 3ROE THM 0.02987 0.40032 4.15094
10 1TV5 N8E 0.0141 0.43529 4.28894
11 4RW3 PLM 0.008919 0.40301 4.63576
12 3B6C SDN 0.01413 0.42142 5.55556
13 3IA4 MTX 0.01773 0.40048 5.55556
14 3KDU NKS 0.008024 0.41478 5.77617
15 1NF8 BOG 0.0135 0.43443 5.7971
16 2NPA MMB 0.007013 0.40225 5.92593
17 2Z7I 742 0.00835 0.42627 6.47059
18 5OCA 9QZ 0.008848 0.44645 6.58174
19 3IT7 TLA 0.03533 0.40128 6.59341
20 5V4R MGT 0.01021 0.44237 6.79012
21 3KO0 TFP 0.0196 0.42446 6.93069
22 2VWA PTY 0.03431 0.41995 6.93069
23 4OEV OXL 0.02721 0.40768 7.00637
24 3W54 RNB 0.01184 0.40183 7.29483
25 3FUR Z12 0.01179 0.4058 7.35294
26 3G9E RO7 0.003679 0.41602 7.38007
27 2AL2 PEP 0.02122 0.40026 7.56881
28 4LWU 20U 0.009602 0.41311 9.41177
29 5L2J 70E 0.02264 0.40596 10.2041
30 5L2J 6UL 0.02159 0.4057 10.2041
31 4MNS 2AX 0.01394 0.40431 10.6918
32 4URN NOV 0.02562 0.40786 11.1111
33 1M5W DXP 0.02162 0.41173 11.5226
34 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.0006359 0.5179 14.966
35 1VPD TLA 0.00001229 0.59787 28.7625
36 5U5G 7VD 0.000008275 0.42119 35.2542
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