Receptor
PDB id Resolution Class Description Source Keywords
1XTB 2 Å EC: 5.3.1.9 CRYSTAL STRUCTURE OF RABBIT PHOSPHOGLUCOSE ISOMERASE COMPLEX SORBITOL-6-PHOSPHATE ORYCTOLAGUS CUNICULUS PHOSPHOGLUCOSE ISOMERASE GLUCOSE-6-PHOSPHATE ISOMERASE ISO
Ref.: THE CRYSTAL STRUCTURE OF RABBIT PHOSPHOGLUCOSE ISOM COMPLEXED WITH D-SORBITOL-6-PHOSPHATE, AN ANALOG OF CHAIN FORM OF D-GLUCOSE-6-PHOSPHATE. PROTEIN SCI. V. 14 727 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
S6P A:2002;
B:2001;
 Valid;
Valid;
 none;
none;
 submit data
262.152 C6 H15 O9 P C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KOJ 1.9 Å EC: 5.3.1.9 CRYSTAL STRUCTURE OF RABBIT PHOSPHOGLUCOSE ISOMERASE COMPLEXED WITH 5-PHOSPHO-D-ARABINONOHYDROXAMIC ACID ORYCTOLAGUS CUNICULUS PROTEIN - INHIBITOR COMPLEX ISOMERASE
Ref.: THE CRYSTAL STRUCTURE OF RABBIT PHOSPHOGLUCOSE ISOMERASE COMPLEXED WITH 5-PHOSPHO-D-ARABINONOHYDROXAMIC ACID. PROC.NATL.ACAD.SCI.USA V. 99 5872 2002
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1G98 Ki = 2 uM PA5 C5 H11 O9 P C([C@H]([C....
2 1KOJ Ki = 0.2 uM PAN C5 H12 N O9 P C([C@H]([C....
3 6XUI - PA5 C5 H11 O9 P C([C@H]([C....
4 6XUH Ki = 0.7 uM O1B C7 H17 N2 O8 P C(CNC(=O)[....
5 1IRI - E4P C4 H9 O7 P C([C@H]([C....
6 1XTB - S6P C6 H15 O9 P C([C@@H]([....
7 1HOX - F6P C6 H13 O9 P C([C@@H]1[....
8 1DQR Ki = 43 uM 6PG C6 H13 O10 P C([C@H]([C....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2CXS - F6P C6 H13 O9 P C([C@@H]1[....
2 2CXR - 6PG C6 H13 O10 P C([C@H]([C....
3 2CXQ - S6P C6 H15 O9 P C([C@@H]([....
4 2CXO - DER C4 H9 O8 P C([C@@H]([....
5 2CXT - F6P C6 H13 O9 P C([C@@H]1[....
6 2CXP - A5P C5 H13 O8 P C([C@H]([C....
7 1U0G - E4P C4 H9 O7 P C([C@H]([C....
8 1U0F - G6P C6 H13 O9 P C([C@@H]1[....
9 1G98 Ki = 2 uM PA5 C5 H11 O9 P C([C@H]([C....
10 1KOJ Ki = 0.2 uM PAN C5 H12 N O9 P C([C@H]([C....
11 6XUI - PA5 C5 H11 O9 P C([C@H]([C....
12 6XUH Ki = 0.7 uM O1B C7 H17 N2 O8 P C(CNC(=O)[....
13 1IRI - E4P C4 H9 O7 P C([C@H]([C....
14 1XTB - S6P C6 H15 O9 P C([C@@H]([....
15 1HOX - F6P C6 H13 O9 P C([C@@H]1[....
16 1DQR Ki = 43 uM 6PG C6 H13 O10 P C([C@H]([C....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2O2C - G6Q C6 H13 O9 P C([C@H]([C....
2 2O2D - CIT C6 H8 O7 C(C(=O)O)C....
3 2CXS - F6P C6 H13 O9 P C([C@@H]1[....
4 2CXR - 6PG C6 H13 O10 P C([C@H]([C....
5 2CXQ - S6P C6 H15 O9 P C([C@@H]([....
6 2CXO - DER C4 H9 O8 P C([C@@H]([....
7 2CXT - F6P C6 H13 O9 P C([C@@H]1[....
8 2CXP - A5P C5 H13 O8 P C([C@H]([C....
9 1U0G - E4P C4 H9 O7 P C([C@H]([C....
10 1U0F - G6P C6 H13 O9 P C([C@@H]1[....
11 1T10 - F6P C6 H13 O9 P C([C@@H]1[....
12 1G98 Ki = 2 uM PA5 C5 H11 O9 P C([C@H]([C....
13 1KOJ Ki = 0.2 uM PAN C5 H12 N O9 P C([C@H]([C....
14 6XUI - PA5 C5 H11 O9 P C([C@H]([C....
15 6XUH Ki = 0.7 uM O1B C7 H17 N2 O8 P C(CNC(=O)[....
16 1IRI - E4P C4 H9 O7 P C([C@H]([C....
17 1XTB - S6P C6 H15 O9 P C([C@@H]([....
18 1HOX - F6P C6 H13 O9 P C([C@@H]1[....
19 1DQR Ki = 43 uM 6PG C6 H13 O10 P C([C@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: S6P; Similar ligands found: 48
No: Ligand ECFP6 Tc MDL keys Tc
1 S6P 1 1
2 M2P 0.821429 0.941176
3 GOS 0.821429 0.941176
4 DX5 0.71875 0.970588
5 LXP 0.71875 0.970588
6 A5P 0.71875 0.970588
7 M6R 0.621622 0.804878
8 AGP 0.621622 0.804878
9 G6Q 0.621622 0.885714
10 FQ8 0.589744 0.942857
11 LX1 0.571429 0.885714
12 6PG 0.564103 0.861111
13 LG6 0.564103 0.861111
14 KD0 0.560976 0.861111
15 I22 0.536585 0.942857
16 H4P 0.534884 0.785714
17 HG3 0.53125 0.852941
18 TX4 0.526316 0.673913
19 R5P 0.526316 0.885714
20 R52 0.526316 0.885714
21 DG6 0.526316 0.942857
22 PA5 0.512821 0.861111
23 R10 0.512821 0.861111
24 PAI 0.489362 0.727273
25 TG6 0.487805 0.942857
26 F6R 0.487805 0.942857
27 1NT 0.479167 0.861111
28 G3P 0.470588 0.939394
29 1GP 0.470588 0.939394
30 LRY 0.468085 0.688889
31 2FP 0.465116 0.914286
32 P6F 0.465116 0.914286
33 P6T 0.465116 0.914286
34 PAN 0.465116 0.645833
35 MTL 0.464286 0.636364
36 SOR 0.464286 0.636364
37 E4P 0.459459 0.828571
38 9C2 0.454545 0.632653
39 5RP 0.439024 0.916667
40 5SP 0.439024 0.916667
41 HMS 0.439024 0.916667
42 DER 0.435897 0.861111
43 DEZ 0.435897 0.861111
44 52L 0.434783 0.659574
45 DXP 0.425 0.783784
46 4TP 0.414634 0.72093
47 PSE 0.405405 0.7
48 O1B 0.4 0.66
Similar Ligands (3D)
Ligand no: 1; Ligand: S6P; Similar ligands found: 73
No: Ligand Similarity coefficient
1 D6P 0.9295
2 PMV 0.9061
3 3W3 0.9045
4 E8U 0.9043
5 3W6 0.9042
6 HSA 0.9015
7 EGV 0.8983
8 M3L 0.8979
9 EP1 0.8973
10 M1C 0.8915
11 S8G 0.8902
12 RES 0.8897
13 PTR 0.8874
14 MRU 0.8862
15 3VR 0.8849
16 PTB 0.8830
17 DMA 0.8803
18 RGP 0.8799
19 NFZ 0.8778
20 9J6 0.8769
21 6C4 0.8759
22 8V8 0.8759
23 REG 0.8756
24 ALA GLU 0.8747
25 QTD 0.8746
26 2OR 0.8742
27 GGG 0.8732
28 ARG 0.8727
29 XDP 0.8713
30 6DH 0.8713
31 PAU 0.8709
32 IPE 0.8702
33 0O3 0.8698
34 DA3 0.8694
35 5TO 0.8694
36 ATX 0.8692
37 S8P 0.8688
38 CSN 0.8683
39 A5K 0.8683
40 49P 0.8683
41 0F3 0.8675
42 3CX 0.8671
43 ILO 0.8668
44 6MW 0.8658
45 6C5 0.8654
46 PHQ ALA 0.8652
47 4NP 0.8641
48 2J3 0.8634
49 IPR 0.8633
50 TJM 0.8625
51 BGT 0.8621
52 1AJ 0.8604
53 VFJ 0.8604
54 GG8 0.8601
55 DED 0.8598
56 6C9 0.8592
57 U7E 0.8591
58 CFA 0.8589
59 0QA 0.8588
60 IPL 0.8587
61 DI9 0.8582
62 P93 0.8579
63 FWB 0.8572
64 PZX 0.8562
65 YE6 0.8561
66 FZ0 0.8559
67 NAG 0.8554
68 BZM 0.8549
69 RPI 0.8549
70 JF5 0.8541
71 F6P 0.8540
72 N4E 0.8524
73 MVH 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KOJ; Ligand: PAN; 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: 1koj.bio1) has 56 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1KOJ; Ligand: PAN; 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: 1koj.bio1) has 58 residues
No: Leader PDB Ligand Sequence Similarity
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