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: 6
This union binding pocket(no: 1) in the query (biounit: 1ig3.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CB8 MYA 0.03152 0.41195 None
2 1E2S CSN 0.02169 0.40286 3.06748
3 4UP4 NDG 0.01649 0.418 4.56274
4 2OX9 GAL NAG FUC 0.02926 0.40569 7.14286
5 3SHR CMP 0.0266 0.40553 7.60456
6 5XVQ 8GC 0.04833 0.4005 9.12547
Pocket No.: 2; Query (leader) PDB : 1IG3; Ligand: VIB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1ig3.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1IG3; Ligand: VIB; Similar sites found: 41
This union binding pocket(no: 3) in the query (biounit: 1ig3.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1JHG TRP 0.005977 0.42809 None
2 4IEN COA 0.04322 0.40222 1.22699
3 2E7Z MGD 0.03002 0.41366 2.28137
4 2FY3 CHT 0.04858 0.40222 2.28137
5 2IXE ATP 0.006541 0.42894 2.6616
6 3FYH ADP 0.01053 0.43783 3.04183
7 1HV9 UD1 0.01622 0.42371 3.42205
8 1MJJ HAL 0.01718 0.41956 3.65297
9 1Z44 NPO 0.02357 0.4197 3.80228
10 3ZM6 2GN 0.03653 0.4102 3.87097
11 2IV2 MGD 0.01033 0.45137 4.18251
12 1MH5 HAL 0.01392 0.42736 4.34783
13 2R68 SUP 0.01195 0.40939 4.56274
14 1E5D FMN 0.01748 0.42346 5.32319
15 1MJT NAD 0.005342 0.42142 5.32319
16 3FMI KAP 0.01413 0.4171 5.32319
17 3PY5 AMP 0.01352 0.41249 5.32319
18 4F8L GAL 0.001225 0.48871 5.51724
19 1USF FMN 0.02974 0.41827 5.61798
20 1USF NAP 0.03408 0.41827 5.61798
21 1ZC3 GNP 0.02331 0.4002 5.71429
22 4K81 GTP 0.03907 0.41048 5.81395
23 1L2T ATP 0.01024 0.43113 6.80851
24 4B2D FBP 0.01567 0.40822 6.84411
25 3F81 STT 0.02073 0.40727 7.10383
26 4MIB 28M 0.0116 0.46779 7.22433
27 4POO SAM 0.03875 0.40632 8.5
28 3O03 NAP 0.01996 0.41999 8.74525
29 2V5E SCR 0.005568 0.44376 9.90099
30 1I0S FMN 0.02274 0.41696 10.0592
31 1I0S NAP 0.02979 0.41696 10.0592
32 4IP7 FBP 0.01106 0.41792 10.2662
33 4BUZ OCZ 0.02658 0.42115 10.5691
34 4BUZ OAD 0.02658 0.42115 10.5691
35 4BUZ NAD 0.02313 0.42115 10.5691
36 2XBP ATP 0.01392 0.42409 10.6195
37 3TYZ PAB 0.01372 0.41056 12.5475
38 1SS4 GSH 0.0008102 0.50824 13.0719
39 1SS4 CIT 0.0003009 0.50314 13.0719
40 1YOA FMN 0.02344 0.41983 13.8365
41 2PIE GLU LEU LYS TPO GLU ARG TYR 0.00802 0.40886 15.942
Pocket No.: 4; Query (leader) PDB : 1IG3; Ligand: VIB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1ig3.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1IG3; Ligand: VIB; Similar sites found: 136
This union binding pocket(no: 5) in the query (biounit: 1ig3.bio3) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1YRX FMN 0.001886 0.42758 None
2 3IOI 1GW 0.00004783 0.43148 0.760456
3 1OAA OAA 0.0009966 0.40674 0.772201
4 2Q2V NAD 0.0002176 0.41414 1.17647
5 1JA9 NDP 0.002189 0.41385 1.52091
6 1O9U ADZ 0.002521 0.47762 1.90114
7 2Z9V PXM 0.0008319 0.46361 1.90114
8 2C5S AMP 0.003796 0.42962 1.90114
9 4KCF AKM 0.001223 0.40974 1.90114
10 3D3W NAP 0.0005813 0.40187 2.04918
11 1I2B NAD 0.00263 0.4322 2.28137
12 1I2B USQ 0.00263 0.4322 2.28137
13 1I2B UPG 0.00263 0.4322 2.28137
14 2BH9 NAP 0.003038 0.41535 2.28137
15 1EP2 ORO 0.0002724 0.41273 2.28137
16 1FL2 FAD 0.0006005 0.41013 2.28137
17 2R0N TGC 0.01207 0.40871 2.28137
18 1Q0H NDP 0.001293 0.40717 2.28137
19 1Q0H FOM 0.001122 0.40717 2.28137
20 1BDB NAD 0.004211 0.40581 2.28137
21 4P4T GDP 0.004181 0.40261 2.28137
22 4L1F COS 0.001789 0.40148 2.28137
23 2IMP NAI 0.007954 0.40011 2.28137
24 2AE2 PTO 0.0007665 0.40697 2.30769
25 2AE2 NAP 0.0007665 0.40697 2.30769
26 3MAG 3MA 0.002392 0.48819 2.6616
27 3A1I UNU 0.003637 0.42549 2.6616
28 1T26 GBD 0.003865 0.4168 2.6616
29 1T26 NAI 0.003865 0.4168 2.6616
30 1Q3Q ANP 0.00139 0.41302 2.6616
31 4E28 9MZ 0.02026 0.4125 2.6616
32 1P1M MET 0.001066 0.41229 2.6616
33 4E28 0MZ 0.01793 0.40997 2.6616
34 1SOW NAD 0.0004417 0.4039 2.6616
35 1HKU NAD 0.0003301 0.40071 2.6616
36 4OYA 1VE 0.001883 0.42943 3.04183
37 1VDC FAD 0.0006656 0.41604 3.04183
38 1TDF NAP 0.002461 0.41346 3.04183
39 3T31 FAD 0.001873 0.40734 3.04183
40 3HAZ NAD 0.0003511 0.40377 3.04183
41 3ICC NAP 0.0001014 0.42216 3.13725
42 4N02 FNR 0.001093 0.413 3.42205
43 4NTD FAD 0.000464 0.41112 3.42205
44 4PNI KQQ 0.0008222 0.40894 3.42205
45 1SJD NPG 0.0009856 0.40645 3.42205
46 3A2Y TS5 0.0005731 0.43796 3.5533
47 1LDM NAD 0.001442 0.41699 3.64742
48 1C1L GAL BGC 0.001949 0.46712 3.64964
49 4LWM MHO 0.001424 0.51471 3.68664
50 2QLX RM4 0.01417 0.42542 3.7037
51 2PR5 FMN 0.001149 0.42269 3.78788
52 2QV7 ADP 0.0008634 0.43595 3.80228
53 1M5B BN1 0.0008388 0.41995 3.80228
54 1ZK7 FAD 0.0006822 0.41376 3.80228
55 3FC4 EDO 0.001319 0.41129 3.80228
56 2V7T SAH 0.005647 0.40924 3.80228
57 3FS8 ACO 0.006915 0.40425 3.80228
58 1Z44 FMN 0.007617 0.40405 3.80228
59 1IIM TTP 0.0009064 0.40136 3.80228
60 2Q37 3AL 0.002439 0.44913 3.8674
61 1SJW NGV 0.003631 0.41243 4.16667
62 1PEA ACM 0.0007357 0.49608 4.18251
63 2F2U M77 0.0005143 0.46035 4.18251
64 2RH4 EMO 0.0005267 0.41719 4.18251
65 2GYI HYA 0.003065 0.40644 4.18251
66 2XVE FAD 0.003184 0.40453 4.18251
67 4KQL 1SG 0.003227 0.40434 4.18251
68 1GSA ADP 0.0004408 0.42154 4.56274
69 1AL8 FMN 0.001103 0.41112 4.56274
70 1AL8 DHP 0.002265 0.41068 4.56274
71 1FIQ FAD 0.0006868 0.40112 4.56274
72 1N9L FMN 0.0009533 0.42558 4.58716
73 3MB5 SAM 0.0007428 0.41644 4.70588
74 2IYG FMN 0.001354 0.43799 4.83871
75 1HDR NAD 0.002234 0.40076 4.91803
76 3ZPG 5GP 0.009262 0.44809 4.94297
77 1C0I FAD 0.0006562 0.41427 4.94297
78 1C0I BE2 0.0006562 0.41427 4.94297
79 1B63 ANP 0.002186 0.40195 4.94297
80 1MXI SAH 0.00005649 0.46945 5
81 3DGB MUC 0.001926 0.43188 5.32319
82 1YBH FAD 0.00989 0.40001 5.32319
83 3K37 BCZ 0.001929 0.4194 5.70342
84 4W6Z 8ID 0.0008195 0.40143 5.70342
85 2GSD NAD 0.0003437 0.41116 6.08365
86 3HB5 E2B 0.0008917 0.40783 6.08365
87 2JGS BTN 0.02015 0.40534 6.15385
88 3FPZ AHZ 0.005526 0.40538 6.44172
89 2C7G FAD 0.002691 0.40318 6.46388
90 2C7G ODP 0.002872 0.4015 6.46388
91 2VJJ RAM GLC GAL NAG NAG GLC 0.002303 0.40079 6.46388
92 1G8S MET 0.01989 0.41287 6.52174
93 2QQ0 TMP 0.0005059 0.40078 6.52174
94 2QQ0 ADP 0.0005059 0.40078 6.52174
95 4COQ SAN 0.0006083 0.48359 6.88259
96 1RZM PEP 0.0002639 0.48534 7.22433
97 2NX1 RP5 0.0002285 0.405 7.22433
98 2NX1 PEP 0.0002352 0.40395 7.22433
99 1RZM E4P 0.03915 0.40386 7.22433
100 2NCD ADP 0.007917 0.42606 7.60456
101 1EJE FMN 0.004333 0.40206 7.8125
102 1WDA BAG 0.0003618 0.47278 7.98479
103 1Y42 TYR 0.006106 0.42583 7.98479
104 3PLN U5P 0.006731 0.42398 7.98479
105 1XHL NDP 0.0002371 0.41162 7.98479
106 4R33 SAH 0.0003633 0.40912 7.98479
107 4R33 TRP 0.0003633 0.40912 7.98479
108 2YBQ UP2 0.000472 0.40844 7.98479
109 3WE0 FAD 0.0009407 0.4075 7.98479
110 2Q1S NAI 0.001 0.40669 7.98479
111 1V35 NAI 0.001102 0.40334 7.98479
112 4FR3 0V4 0.003416 0.40817 8.11966
113 3E8N VRA 0.0009398 0.40647 8.36502
114 3E8N ATP 0.0009398 0.40647 8.36502
115 3S9K CIT 0.001211 0.50694 8.47458
116 1W7J ADP BEF 0.00064 0.4362 8.74525
117 2Q1W NAD 0.0001832 0.41482 8.74525
118 1R6D DAU 0.0007819 0.41754 9.5057
119 2YVF NAD 0.003386 0.40367 9.5057
120 1R6D NAD 0.002635 0.40189 9.5057
121 2NLI FMN 0.001888 0.4039 9.88593
122 2NLI LAC 0.001888 0.4039 9.88593
123 3S7O LBV 0.0001058 0.42007 11.0266
124 1RHC F42 ACN 0.000422 0.40152 11.4068
125 4F4S EFO 0.0005259 0.47229 11.8421
126 4DEM YS4 0.003709 0.41226 12.1673
127 4FWE FAD 0.000746 0.41054 12.1673
128 3OND ADN 0.001191 0.40827 13.308
129 3OND NAD 0.001191 0.40827 13.308
130 1YOA FAD 0.0001382 0.44172 13.8365
131 3IU9 T07 0.003602 0.40067 17.1103
132 2FYU FDN 0.0009583 0.4255 17.7419
133 2RHQ GAX 0.001924 0.40379 22.4335
134 3TN7 NJP 0.000153 0.41553 24.9027
135 3Q9T FAY 0.0005049 0.41004 27.3764
136 2E1A MSE 0.005228 0.42373 30.6667
Pocket No.: 6; Query (leader) PDB : 1IG3; Ligand: VIB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1ig3.bio3) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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