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Receptor
PDB id Resolution Class Description Source Keywords
1IG3 1.9 Å EC: 2.7.6.2 MOUSE THIAMIN PYROPHOSPHOKINASE COMPLEXED WITH THIAMIN MUS MUSCULUS BETA BARREL ALPHA/BETA/ALPHA SANDWICH TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF THIAMIN PYROPHOSPHOKINASE. J.MOL.BIOL. V. 310 195 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:602;
A:603;
A:604;
A:605;
A:609;
A:610;
A:612;
A:613;
A:616;
B:606;
B:607;
B:608;
B:611;
B:615;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
VIB A:502;
B:501;
Valid;
Valid;
none;
none;
submit data
265.355 C12 H17 N4 O S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IG3 1.9 Å EC: 2.7.6.2 MOUSE THIAMIN PYROPHOSPHOKINASE COMPLEXED WITH THIAMIN MUS MUSCULUS BETA BARREL ALPHA/BETA/ALPHA SANDWICH TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF THIAMIN PYROPHOSPHOKINASE. J.MOL.BIOL. V. 310 195 2001
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1IG3 - VIB C12 H17 N4 O S Cc1c(sc[n+....
2 2F17 - PYI C14 H21 N4 O7 P2 Cc1c(ccc[n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1IG3 - VIB C12 H17 N4 O S Cc1c(sc[n+....
2 2F17 - PYI C14 H21 N4 O7 P2 Cc1c(ccc[n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1IG3 - VIB C12 H17 N4 O S Cc1c(sc[n+....
2 2F17 - PYI C14 H21 N4 O7 P2 Cc1c(ccc[n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VIB; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 VIB 1 1
2 TPS 0.686567 0.782609
3 TPP 0.621622 0.75
4 VNP 0.621622 0.72
5 TDP 0.605263 0.760563
6 TMV 0.605263 0.739726
7 V4E 0.589744 0.75
8 FTP 0.469136 0.73913
9 2TP 0.435294 0.697368
10 HMH 0.421053 0.603448
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1IG3; Ligand: VIB; Similar sites found with APoc: 67
This union binding pocket(no: 1) in the query (biounit: 1ig3.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 2CB8 MYA None
2 5C2N NAG None
3 3KIF GDL 1.88679
4 1U26 IHS 1.90114
5 3WWX DIA 1.90114
6 5G6U TRP 1.91571
7 1QB7 ADE 2.11864
8 6I6X H6B 2.28137
9 3CEV ARG 2.28137
10 2DUA OXL 2.28137
11 6I6R H62 2.28137
12 1SU2 ATP 2.51572
13 5HV7 RBL 2.6616
14 2IXE ATP 2.6616
15 4GA6 AMP 2.6616
16 4NZ6 DGL 2.6616
17 3F5A SIA GAL NAG 2.6616
18 1XF1 CIT 3.04183
19 3NIP 16D 3.04183
20 5ZIC BMA Z4Y NAG 3.04183
21 1E2S CSN 3.06748
22 1SQS TLA 3.30579
23 1TL2 NDG 3.38983
24 5SXS NIZ 3.42205
25 5OCQ CIT 3.42205
26 6APL C5P 3.42205
27 4LIK CIT 3.80228
28 1H5R G1P 3.80228
29 5TDF ADE 3.80228
30 1TZJ A3B 3.80228
31 1H5T TYD 3.80228
32 5TQZ GLC 4
33 5X7Q GLC GLC 4.18251
34 5XOY LYS 4.18251
35 3A06 FOM 4.18251
36 3T01 PPF 4.18251
37 3KCC CMP 4.23077
38 1RVV INI 4.54545
39 4UP4 NDG 4.56274
40 2OG7 AHB 4.56274
41 5MB4 NAG 4.56274
42 1MJT NAD 5.32319
43 3TW1 AHN 5.48523
44 2I6U NVA 5.53746
45 5ZHO A2G GLA FUC 5.55556
46 4LED XXR 5.70342
47 4WMY 3S6 6.08365
48 3CQO FUC 6.84411
49 2OX9 GAL NAG FUC 7.14286
50 6F90 MVL 7.22433
51 3SHR CMP 7.60456
52 5H4S RAM 7.60456
53 5N1X 8HH 7.62712
54 4GPS CIT 7.98479
55 1U1W 3HA 7.98479
56 3KIH GDL 8.24742
57 4UXU MLK 8.25688
58 2F7A BEZ 9.91379
59 5GLN XYP XYP XYP 10.6464
60 2WDQ TEO 11.6279
61 3K7S R52 11.7318
62 2QMC GTB 11.7871
63 4LFL TG6 13.5802
64 4EHQ GBL 14.1892
65 2PIE GLU LEU LYS TPO GLU ARG TYR 15.942
66 4URS C2E 17.5532
67 4URG C2E 18.5629
Pocket No.: 2; Query (leader) PDB : 1IG3; Ligand: VIB; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 1ig3.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5BVA FAD 1.52091
2 4GLL NAD 1.52091
3 5O1I 9GH 1.82648
4 5BUK FAD 2.6616
5 4CT7 TRP 4.93827
6 1C0I BE2 4.94297
7 1C0I FAD 4.94297
8 3NW7 LGV 6.46388
Pocket No.: 3; Query (leader) PDB : 1IG3; Ligand: VIB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1ig3.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1IG3; Ligand: VIB; Similar sites found with APoc: 4
This union binding pocket(no: 4) in the query (biounit: 1ig3.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1NST A3P 3.04183
2 2CUL FAD 6.03448
3 4AT0 FAD 10.2662
4 2FHF GLC GLC GLC GLC 14.8289
Pocket No.: 5; Query (leader) PDB : 1IG3; Ligand: VIB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1ig3.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1IG3; Ligand: VIB; Similar sites found with APoc: 21
This union binding pocket(no: 6) in the query (biounit: 1ig3.bio3) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 4LH7 NMN 1.52091
2 4OUE IPT 2.28137
3 2H6B 3C4 2.4
4 3AI3 SOE 2.6616
5 2CIX CEJ 2.6616
6 5CX8 TG6 2.6616
7 4I90 CHT 3.42205
8 5Z3I ADE 4.94297
9 1N13 AG2 5.76923
10 1DL7 NCH 6.25
11 4UIN QI9 6.66667
12 5B0I BOG 6.84411
13 1MT1 AG2 7.07965
14 4OKD GLC GLC GLC 7.98479
15 6BVM EBV 8.74525
16 5TVI MYR 9.78261
17 1WD4 AHR 10.6464
18 1NU4 MLA 16.4948
19 4ZNO SUC 16.73
20 5ZCO CHD 27.1186
21 5Z84 CHD 27.1186
Pocket No.: 7; Query (leader) PDB : 1IG3; Ligand: VIB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1ig3.bio3) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1IG3; Ligand: VIB; Similar sites found with APoc: 1
This union binding pocket(no: 8) in the query (biounit: 1ig3.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4PPF FLC 8.36502
Pocket No.: 9; Query (leader) PDB : 1IG3; Ligand: VIB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 1ig3.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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