Receptor
PDB id Resolution Class Description Source Keywords
2TPS 1.25 Å EC: 2.5.1.3 THIAMIN PHOSPHATE SYNTHASE BACILLUS SUBTILIS THIAMIN BIOSYNTHESIS TIM BARREL
Ref.: CRYSTAL STRUCTURE OF THIAMIN PHOSPHATE SYNTHASE FROM BACILLUS SUBTILIS AT 1.25 A RESOLUTION. BIOCHEMISTRY V. 38 6460 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:2005;
B:2006;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
POP A:2003;
B:2004;
Invalid;
Invalid;
none;
none;
submit data
175.959 H2 O7 P2 O[P@@...
TPS A:2001;
B:2002;
Valid;
Valid;
none;
none;
submit data
345.334 C12 H18 N4 O4 P S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2TPS 1.25 Å EC: 2.5.1.3 THIAMIN PHOSPHATE SYNTHASE BACILLUS SUBTILIS THIAMIN BIOSYNTHESIS TIM BARREL
Ref.: CRYSTAL STRUCTURE OF THIAMIN PHOSPHATE SYNTHASE FROM BACILLUS SUBTILIS AT 1.25 A RESOLUTION. BIOCHEMISTRY V. 38 6460 1999
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1G4S - TPS C12 H18 N4 O4 P S Cc1c(sc[n+....
2 2TPS - TPS C12 H18 N4 O4 P S Cc1c(sc[n+....
3 1G67 - TZP C6 H10 N O4 P S Cc1c(scn1)....
4 1G4P - FQP C6 H8 F3 N3 O7 P2 c1c(c(nc(n....
5 1G6C - TZP C6 H10 N O4 P S Cc1c(scn1)....
6 1G4T - FTP C12 H13 F3 N4 O4 P S Cc1c(sc[n+....
7 1G69 - TZP C6 H10 N O4 P S Cc1c(scn1)....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1G4S - TPS C12 H18 N4 O4 P S Cc1c(sc[n+....
2 2TPS - TPS C12 H18 N4 O4 P S Cc1c(sc[n+....
3 1G67 - TZP C6 H10 N O4 P S Cc1c(scn1)....
4 1G4P - FQP C6 H8 F3 N3 O7 P2 c1c(c(nc(n....
5 1G6C - TZP C6 H10 N O4 P S Cc1c(scn1)....
6 1G4T - FTP C12 H13 F3 N4 O4 P S Cc1c(sc[n+....
7 1G69 - TZP C6 H10 N O4 P S Cc1c(scn1)....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1G4S - TPS C12 H18 N4 O4 P S Cc1c(sc[n+....
2 2TPS - TPS C12 H18 N4 O4 P S Cc1c(sc[n+....
3 1G67 - TZP C6 H10 N O4 P S Cc1c(scn1)....
4 1G4P - FQP C6 H8 F3 N3 O7 P2 c1c(c(nc(n....
5 1G6C - TZP C6 H10 N O4 P S Cc1c(scn1)....
6 1G4T - FTP C12 H13 F3 N4 O4 P S Cc1c(sc[n+....
7 1G69 - TZP C6 H10 N O4 P S Cc1c(scn1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TPS; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 TPS 1 1
2 TPP 0.816901 0.957143
3 VNP 0.791667 0.917808
4 V4E 0.773333 0.957143
5 TDP 0.77027 0.942857
6 TMV 0.77027 0.943662
7 VIB 0.686567 0.782609
8 FTP 0.6 0.871429
9 2TP 0.578313 0.891892
10 N1T 0.494253 0.942857
11 PYI 0.465909 0.84507
12 MP5 0.449275 0.705882
13 TDW 0.44086 0.930556
14 HTL 0.44086 0.917808
15 THY 0.43299 0.905405
16 THV 0.427083 0.917808
17 TD6 0.425743 0.881579
18 WWF 0.42268 0.893333
19 5SR 0.421053 0.90411
20 TOG 0.42 0.881579
21 TD9 0.417476 0.881579
22 TD8 0.417476 0.881579
23 THW 0.415842 0.917808
24 TPW 0.41573 0.857143
25 TDL 0.414141 0.858974
26 TDK 0.41 0.881579
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2TPS; Ligand: TPS; Similar sites found: 127
This union binding pocket(no: 1) in the query (biounit: 2tps.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BOS GLA GAL 0.00149 0.43631 None
2 2OMN IPH 0.01033 0.41987 None
3 2Q8Z NUP 0.003235 0.41168 1.32159
4 4NV0 MG7 0.03288 0.4035 1.32159
5 2NLR BGC BGC G2F SHG 0.01302 0.4083 1.76211
6 1EJH M7G 0.01549 0.41018 2.10526
7 4WNP 3RJ 0.01387 0.40348 2.20264
8 4UWM FMN 0.01975 0.4032 2.20264
9 3FGZ BEF 0.01424 0.40676 2.34375
10 2YKL NLD 0.02257 0.40036 2.35849
11 1O68 KIV 0.002019 0.46712 2.64317
12 5MUA GAL 0.01594 0.41573 2.64317
13 4YMZ 13P 0.02669 0.40421 2.64317
14 3RGA LSB 0.01478 0.4022 2.64317
15 2OVW CBI 0.01364 0.42368 3.0837
16 4MOB ADP 0.01769 0.41925 3.0837
17 4FE2 AIR 0.01771 0.40932 3.0837
18 2PP3 LGT 0.01922 0.40023 3.0837
19 4NAE 1GP 0.0006829 0.49502 3.11111
20 1SU2 ATP 0.01023 0.40617 3.14465
21 1I82 BGC BGC 0.01955 0.41573 3.1746
22 1DP2 LPB 0.008346 0.43631 3.52423
23 4CNO 9PY 0.01181 0.42696 3.52423
24 1EIX BMQ 0.002975 0.42675 3.52423
25 3LJU IP9 0.01445 0.42126 3.52423
26 3R4S SIA 0.02421 0.40413 3.52423
27 2AOU CQA 0.0251 0.40172 3.52423
28 2QGI UDP 0.04052 0.40038 3.52423
29 1P0Z FLC 0.005387 0.44612 3.81679
30 1QDS PGA 0.0162 0.41126 3.96476
31 2Q3O FMN 0.005697 0.40454 3.96476
32 2GPT TLA 0.03428 0.40419 3.96476
33 5FIT AP2 0.001407 0.45897 4.08163
34 3B0P FMN 0.009174 0.41184 4.28571
35 2HK1 FUD 0.02061 0.40999 4.40529
36 2R5V HHH 0.01926 0.40373 4.40529
37 4Z28 BTN 0.02209 0.40451 4.47761
38 1OGX EQU 0.003217 0.43714 4.58015
39 2FKA BEF 0.004892 0.44851 4.65116
40 4X7Q 3YR 0.009649 0.41449 4.80769
41 1Q6O LG6 0.0004412 0.40514 5.09259
42 1L5Y BEF 0.01408 0.41136 5.16129
43 1IGW PYR 0.01231 0.42492 5.28634
44 1AJ0 PH2 0.008749 0.4128 5.28634
45 3O2K DST 0.02603 0.40888 5.28634
46 1W8S FBP 0.01501 0.40535 5.28634
47 2XIG CIT 0.02383 0.41186 5.33333
48 2YMZ LAT 0.00571 0.40548 5.38462
49 1XE7 GUN 0.01346 0.42166 5.41872
50 3HCH RSM 0.03538 0.40147 5.47945
51 4H6B 10Y 0.01213 0.4218 5.64103
52 4H6B 10X 0.01513 0.40886 5.64103
53 4R38 RBF 0.009561 0.4042 5.71429
54 2F6U CIT 0.007982 0.43589 5.72687
55 4UTU LRY 0.006162 0.42375 5.72687
56 1OX5 1PR 0.0009101 0.4181 5.72687
57 5ABF XRJ 0.01434 0.40281 5.72687
58 4D4U FUC GAL NAG 0.03707 0.40116 5.72687
59 4AQL TXC 0.0132 0.40113 5.72687
60 4BCQ TJF 0.01955 0.41117 6.1674
61 5D6T NGA 0.006455 0.41062 6.1674
62 3H7J PPY 0.01588 0.40419 6.1674
63 1SW0 PGA 0.01997 0.40296 6.1674
64 1QKQ MAN 0.03392 0.41791 6.33803
65 4JH6 FCN 0.02398 0.40661 6.52174
66 1UJP CIT 0.007669 0.41187 6.60793
67 3ANY 2A3 0.004505 0.44963 7.04846
68 2VEG PMM 0.01163 0.42273 7.04846
69 4Q3F TLA 0.02037 0.42178 7.69231
70 4XBT 3ZQ 0.01148 0.4147 7.74194
71 1QPR PPC 0.0005107 0.42087 7.92952
72 4ORM 2V6 0.0104 0.41753 7.92952
73 4ORM ORO 0.0104 0.41753 7.92952
74 4ORM FMN 0.0104 0.41753 7.92952
75 1KC7 PPR 0.03005 0.40626 7.92952
76 4XOE KGM 0.02087 0.41434 8.37004
77 1EYE PMM 0.0152 0.40876 8.37004
78 1H8S AIC 0.02368 0.40689 8.37004
79 4XBA 5GP 0.001639 0.45103 8.5
80 4XBA GMP 0.005517 0.43018 8.5
81 2C1P FNZ 0.02595 0.40099 8.75576
82 3GLC R5P 0.0007965 0.47095 8.81057
83 1TV5 FMN 0.002193 0.40764 8.81057
84 4RW3 IPD 0.0001635 0.51708 9.2511
85 1AUA BOG 0.01562 0.42058 9.2511
86 3VKC FPQ 0.005924 0.4069 9.2511
87 2WDQ TEO 0.01891 0.4162 9.56522
88 4AMW 5DI 0.02159 0.41407 9.69163
89 4N02 FNR 0.002565 0.40615 9.69163
90 4HKP TKW 0.001694 0.42658 10.1322
91 1ME8 RVP 0.003439 0.41789 10.1322
92 4HKP 16B 0.004891 0.41716 10.1322
93 4IGH 1EA 0.006356 0.42767 10.5727
94 4IGH FMN 0.006356 0.42767 10.5727
95 4IGH ORO 0.006356 0.42767 10.5727
96 5M42 FMN 0.008232 0.41403 10.5727
97 2V68 CAP 0.005803 0.41049 10.5727
98 1DQX BMP 0.001132 0.40821 10.5727
99 1IR2 CAP 0.005739 0.40749 10.5727
100 2VDH CAP 0.005926 0.40689 10.5727
101 2V67 CAP 0.006072 0.40644 10.5727
102 2V63 CAP 0.006236 0.40595 10.5727
103 1UZH CAP 0.007143 0.40343 10.5727
104 3MJY IJZ 0.004611 0.40791 11.0132
105 3MJY FMN 0.004611 0.40791 11.0132
106 2Q1S NAI 0.01309 0.40049 11.0132
107 3T7V MD0 0.003769 0.45295 11.4537
108 4O12 2QG 0.01471 0.43085 11.4537
109 2GVJ DGB 0.004065 0.41723 11.4537
110 4GLW 0XT 0.02478 0.40588 11.4537
111 3N1S 5GP 0.002108 0.45046 11.7647
112 3OVR 5SP 0.002892 0.41687 11.8943
113 4EWN 0VR 0.0006489 0.46518 12.3348
114 3EXS 5RP 0.001164 0.46817 12.6697
115 2E27 AB0 0.004141 0.43623 14.2857
116 1AV5 AP2 0.008062 0.42218 14.2857
117 4I9A NCN 0.0004269 0.46878 14.5374
118 1LBF 137 0.0002191 0.44643 14.978
119 1M3U KPL 0.002511 0.4567 15.859
120 2B7N NTM 0.01491 0.42391 16.2996
121 4BS0 6NT 0.03058 0.40117 16.2996
122 2WSA MYA 0.03126 0.40419 16.7401
123 2WSA 646 0.03126 0.40419 16.7401
124 5A5W GUO 0.0004496 0.45808 17.6211
125 4UMA GZ3 0.01066 0.42034 18.5022
126 4YGF AZM 0.006902 0.4105 19.8238
127 3QH2 3NM 0.0000002284 0.67315 38.914
Pocket No.: 2; Query (leader) PDB : 2TPS; Ligand: TPS; Similar sites found: 28
This union binding pocket(no: 2) in the query (biounit: 2tps.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CQK PIO 0.002292 0.46913 None
2 4POS NAG SIA GAL 0.01772 0.40931 2.20264
3 5C5T AKG 0.02379 0.40678 2.64317
4 1JQN DCO 0.01909 0.40392 2.64317
5 3NNT DQA 0.02664 0.40043 3.52423
6 1W6O LAT 0.016 0.4115 3.73134
7 3CYQ AMU 0.0173 0.40507 4.34783
8 3LGS ADE 0.03852 0.40144 4.40529
9 5BXV MGP 0.01357 0.42471 4.54545
10 5T46 MGP 0.02572 0.41144 5.45455
11 2PFC PLM 0.02201 0.4009 5.46448
12 4WVW SLT 0.01989 0.41291 5.55556
13 2NSX IFM 0.01348 0.4113 5.72687
14 2HW1 FRU 0.03507 0.40337 5.72687
15 3EPO MP5 0.001138 0.40249 6.1674
16 4NZF ARB 0.02149 0.41328 6.60793
17 4J25 OGA 0.03932 0.40166 6.60793
18 3PUA OGA 0.03533 0.40206 7.04846
19 1TKK ALA GLU 0.001303 0.44682 7.92952
20 1US2 XYP XYP XYP XYP 0.0287 0.40258 7.92952
21 2Z6I FMN 0.006938 0.40096 8.43373
22 1GZW GAL BGC 0.01533 0.4123 8.95522
23 2YPI PGA 0.02563 0.40127 9.69163
24 5JP0 BGC 0.03814 0.40177 11.4537
25 1BHX ASP PHE GLU GLU ILE 0.01423 0.41407 17.1429
26 1DBT U5P 0.0009801 0.44816 17.6211
27 4CCN OGA 0.03172 0.405 20
28 4WCX ALA 0.04294 0.40014 22.0264
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