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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 6 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 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: 6PG; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 LG6 1 1
2 6PG 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 TG6 0.534884 0.916667
13 F6R 0.534884 0.916667
14 M6R 0.511628 0.704545
15 G6Q 0.511628 0.970588
16 AGP 0.511628 0.704545
17 PAN 0.511111 0.702128
18 P6F 0.511111 0.942857
19 P6T 0.511111 0.942857
20 2FP 0.511111 0.942857
21 A5P 0.5 0.837838
22 DX5 0.5 0.837838
23 4TP 0.5 0.829268
24 LX1 0.5 0.861111
25 R52 0.5 0.970588
26 9C2 0.5 0.6875
27 R5P 0.5 0.970588
28 GCO 0.5 0.6
29 LXP 0.5 0.837838
30 CS2 0.5 0.6
31 1NT 0.490196 1
32 5SP 0.488372 0.891892
33 HMS 0.488372 0.891892
34 5RP 0.488372 0.891892
35 LRY 0.48 0.75
36 52L 0.479167 0.755556
37 H4P 0.479167 0.727273
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 XBP 0.444444 0.888889
45 RES 0.444444 0.702128
46 RUB 0.444444 0.888889
47 FQ8 0.425532 0.864865
48 PAI 0.415094 0.75
49 SEP 0.404762 0.707317
50 E4P 0.404762 0.911765
51 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 with APoc: 117
This union binding pocket(no: 1) in the query (biounit: 2w90.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 1ZED PNP 1.4862
3 4LOC OXM 1.69851
4 1Q7E MET 1.86916
5 2WR1 NAG 1.91083
6 3CEV ARG 2.00669
7 3HP9 CF1 2.33546
8 5KOR GDP 2.33546
9 1RQJ RIS 2.34114
10 1N7G NDP 2.3622
11 2ZCQ B65 2.38908
12 4MRP GSH 2.54777
13 4ARE FLC 2.54777
14 4OYA 1VE 2.55319
15 3AI3 SOE 2.6616
16 2HHP FLC 2.76008
17 5FPN KYD 2.76008
18 2ZKJ ADP 2.79188
19 1UKZ ADP 2.95567
20 1UKZ AMP 2.95567
21 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 3.04348
22 1NU4 MLA 3.09278
23 1QZR ANP 3.11005
24 4Y9J UCC 3.18471
25 3FIU POP 3.21285
26 3V66 D3A 3.23529
27 5LX9 OLB 3.25733
28 5TVI O8N 3.26087
29 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 3.28947
30 3RV5 DXC 3.37079
31 4UCC ZKW 3.43348
32 4O4K 2PK 3.57143
33 6BR8 PGV 3.57143
34 1BUC CAA 3.60934
35 2HZL PYR 3.83562
36 3OKI OKI 3.86266
37 3ROE THM 4.15094
38 3RO7 TDR 4.15094
39 1Q1Y BB2 4.18848
40 5GUE GGS 4.22961
41 4HEE 14R 4.24628
42 1R6N 434 4.2654
43 2GN2 C5P 4.38596
44 5NM7 GLY 4.51128
45 2FV5 541 4.5977
46 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 4.60251
47 4RW3 PLM 4.63576
48 5OSW DIU 4.67091
49 4OMJ 2TX 4.67626
50 2G36 TRP 4.70588
51 6CB2 OLC 4.77816
52 3HB5 NAP 4.89297
53 2WEL K88 4.89297
54 3HB5 E2B 4.89297
55 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 4.90196
56 3RUG DB6 4.97925
57 3SFI 3SF 5.08475
58 3KP6 SAL 5.29801
59 2QJY SMA 5.34759
60 4YSX E23 5.76923
61 3KDU NKS 5.77617
62 2GWH PCI 6.04027
63 4KWD JF2 6.05096
64 1Z83 AP5 6.12245
65 3SQP 3J8 6.15711
66 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 6.63717
67 4BNU 9KQ 6.69145
68 5V4R MGT 6.79012
69 5UGW GSH 6.85714
70 3NB0 G6P 7.00637
71 2HFP NSI 7.0922
72 1EWF PC1 7.45614
73 1ZXM ANP 7.5
74 4F06 PHB 7.54717
75 6ACS CIT 7.75194
76 2BCG GER 7.76699
77 4D3S BOG 7.84983
78 3ZQE DXC 8.52459
79 1YZN GNP 8.64865
80 4F4S EFO 9.21053
81 5G3Y ADP 9.29204
82 4V3I ASP LEU THR ARG PRO 9.33852
83 2YYJ FAD 9.55414
84 2YYJ 4HP 9.55414
85 2ALG DAO 9.78261
86 4WO4 JLS 10
87 4XU6 TDA 10
88 3O01 DXC 10.0649
89 5C9J DAO 10.101
90 4NU0 AP5 10.5991
91 4OHU 2TK 11.7647
92 4OHU NAD 11.7647
93 2V5E SCR 11.8812
94 1T0S BML 12.4242
95 6CI9 F3V 13.1274
96 4WGF HX2 13.1707
97 5SZH GNP 14.2857
98 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 14.966
99 4URX FK1 15.6757
100 6BVM EBV 16.7665
101 6BVK EAV 16.7665
102 6BVJ EAS 16.7665
103 6BVI EC4 16.7665
104 6BVL EBY 16.7665
105 4RJD TFP 18.1818
106 5ZCO CHD 19.1489
107 5Z84 CHD 19.1489
108 5ZCO PGV 19.1489
109 5NNT DPV 21.6216
110 3BC1 GNP 23.7288
111 3E70 GDP 25.3049
112 5Y8L HUI 27.1186
113 5Y8L NAD 27.1186
114 5OCM 9RH 27.8351
115 5U5G 7VD 35.2542
116 5XVH TLA 40.1961
117 4ZGM 32M 48.3871
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