Receptor
PDB id Resolution Class Description Source Keywords
1TO9 2.4 Å EC: 3.5.99.2 CRYSTAL STRUCTURE OF THI-4 PROTEIN FROM BACILLUS SUBTILIS BACILLUS SUBTILIS TENA THIAMINE BIOSYNTHESIS ALL-ALPHA STRUCTURAL GENOMICSPROTEIN STRUCTURE INITIATIVE MIDWEST CENTER FOR STRUCTURALGENOMICS MCSG BIOSYNTHETIC PROTEIN
Ref.: CRYSTAL STRUCTURE OF THI-4 PROTEIN FROM BACILLUS SU TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HMH A:301;
B:302;
Valid;
Valid;
none;
none;
submit data
139.155 C6 H9 N3 O Cc1nc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TO9 2.4 Å EC: 3.5.99.2 CRYSTAL STRUCTURE OF THI-4 PROTEIN FROM BACILLUS SUBTILIS BACILLUS SUBTILIS TENA THIAMINE BIOSYNTHESIS ALL-ALPHA STRUCTURAL GENOMICSPROTEIN STRUCTURE INITIATIVE MIDWEST CENTER FOR STRUCTURALGENOMICS MCSG BIOSYNTHETIC PROTEIN
Ref.: CRYSTAL STRUCTURE OF THI-4 PROTEIN FROM BACILLUS SU TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1TO9 - HMH C6 H9 N3 O Cc1ncc(c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1TO9 - HMH C6 H9 N3 O Cc1ncc(c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1TO9 - HMH C6 H9 N3 O Cc1ncc(c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HMH; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 HMH 1 1
2 NSP 0.628571 0.842105
3 NFM 0.511628 0.804878
4 MP5 0.511111 0.686275
5 PF1 0.5 0.660377
6 YF3 0.458333 0.680851
7 PYD 0.444444 0.657895
8 VIB 0.421053 0.603448
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TO9; Ligand: HMH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1to9.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1TO9; Ligand: HMH; Similar sites found: 160
This union binding pocket(no: 2) in the query (biounit: 1to9.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2XBP ATP 0.01481 0.43439 None
2 4FGC PQ0 0.0007866 0.42537 None
3 1TUV VK3 0.007737 0.41436 None
4 3GF2 SAL 0.009368 0.40328 None
5 2E1A MSE 0.001058 0.40096 None
6 3LTW HLZ 0.002287 0.41608 0.769231
7 4B16 NAG 0.000855 0.46947 1.15385
8 1U5V ATP 0.002954 0.46145 1.15385
9 4W6Z ETF 0.001904 0.44284 1.15385
10 1JAC AMG 0.006136 0.42753 1.50376
11 1MG1 MAL 0.01687 0.40654 1.55556
12 3F81 STT 0.01426 0.40191 1.63934
13 4M5P MLA 0.0009077 0.4682 1.92308
14 3B8I OXL 0.001781 0.45387 1.92308
15 4M5P 23W 0.0009958 0.44681 1.92308
16 4N02 FNR 0.01033 0.44646 1.92308
17 1RYI GOA 0.01646 0.41599 1.92308
18 3W54 RNB 0.0002074 0.40045 1.92308
19 4JLV ADP 0.02635 0.40017 1.92308
20 4COQ SAN 0.002 0.41847 2.02429
21 1E7S NAP 0.0007872 0.48123 2.30769
22 1I0Z OXM 0.003435 0.43086 2.30769
23 3CL5 SIO 0.005602 0.40637 2.30769
24 1F1V DHY 0.001057 0.40464 2.30769
25 4DO1 ANN 0.009447 0.40249 2.30769
26 1XX4 BAM 0.001707 0.40239 2.30769
27 1IYE PGU 0.03751 0.40101 2.30769
28 1UZN NAP 0.002168 0.43682 2.42915
29 1YMT DR9 0.01986 0.42066 2.43902
30 4Q3F TLA 0.004769 0.40294 2.5641
31 2X2T GAL NGA 0.00792 0.41389 2.61438
32 3IHB TRS 0.0002212 0.52224 2.69231
33 9LDT OXM 0.001544 0.4569 2.69231
34 9LDB OXM 0.001765 0.45407 2.69231
35 4QVH FLC 0.005256 0.44404 2.69231
36 3DAG FEG 0.00353 0.44223 2.69231
37 3O03 GCO 0.002429 0.4379 2.69231
38 2YIV NBN 0.001353 0.43281 2.69231
39 3IHB GLU 0.001444 0.4316 2.69231
40 2WQP WQP 0.007714 0.4281 2.69231
41 2OWZ CIT 0.002999 0.41124 2.69231
42 1OMZ UD2 0.04178 0.4101 2.69231
43 4CCO OGA 0.001562 0.40412 2.69231
44 1H8P PC 0.00188 0.44309 2.75229
45 2W8Q SIN 0.003223 0.41666 2.87474
46 2PTZ PAH 0.001192 0.44819 3.07692
47 2YVF FAD 0.02044 0.43639 3.07692
48 2YVF NAD 0.02103 0.43639 3.07692
49 1R37 ETX 0.0008867 0.43301 3.07692
50 3L24 GOA 0.008429 0.41262 3.07692
51 3C1O NAP 0.01915 0.40705 3.07692
52 4DNJ ANN 0.007869 0.40497 3.07692
53 3A1I UNU 0.0005809 0.40052 3.07692
54 3ZLM ANP 0.00401 0.42926 3.19149
55 1Y1A GSH 0.00008203 0.54602 3.27869
56 2YD6 FLC 0.0012 0.45453 3.30189
57 3CBG FER 0.0006743 0.46388 3.44828
58 3CBG 4FE 0.001258 0.46126 3.44828
59 3U1T MLI 0.0006928 0.44525 3.46154
60 4GYW UDP 0.006306 0.43877 3.46154
61 4O8A 2OP 0.003565 0.43011 3.46154
62 2ZE3 AKG 0.001244 0.41666 3.46154
63 1VG0 GER 0.01899 0.40047 3.46154
64 3SBZ MLI 0.00694 0.41657 3.57143
65 4N7U 2JA 0.001929 0.44257 3.68421
66 4AF5 CIT 0.002327 0.41577 3.68421
67 1TDF NAP 0.007109 0.46528 3.84615
68 1T0S BML 0.0006517 0.45503 3.84615
69 1TDF FAD 0.008034 0.44787 3.84615
70 4DXJ 0M9 0.0009225 0.44529 3.84615
71 3BHO B4P 0.01377 0.41027 3.84615
72 4DXJ IPE 0.005618 0.40908 3.84615
73 2AEB ABH 0.03899 0.40289 3.84615
74 1ZED PNP 0.007477 0.40099 3.84615
75 1H9G COA MYR 0.002989 0.44708 4.11523
76 4F8L GAL 0.01389 0.41873 4.13793
77 1ZS6 ADP 0.0007839 0.40256 4.14201
78 4K7O EKZ 0.0004697 0.45248 4.16667
79 2Q8H TF4 0.002549 0.43691 4.23077
80 1PX8 XYP 0.001058 0.41871 4.23077
81 4ME6 ADP 0.002128 0.4066 4.23077
82 1JH7 UVC 0.001837 0.40959 4.2328
83 1UWZ THU 0.0009176 0.45316 4.41176
84 1A59 CIT 0.005999 0.4051 4.49735
85 1Z42 HBA 0.0004181 0.50164 4.61538
86 1Z44 NPO 0.0009969 0.47783 4.61538
87 1XHL NDP 0.01036 0.42861 4.61538
88 4G1V FAD 0.01172 0.42106 4.61538
89 2WM1 13P 0.000474 0.42073 4.61538
90 1BTN I3P 0.001739 0.47219 4.71698
91 1HFA PIO 0.002666 0.42423 5
92 1C1L GAL BGC 0.007619 0.40064 5.10949
93 2FPU HSO 0.001038 0.40687 5.11364
94 1C3V PDC 0.002843 0.40261 5.30612
95 4R33 TRP 0.001125 0.47529 5.38462
96 4R33 SAH 0.001125 0.47529 5.38462
97 3DG6 MUC 0.0001494 0.40165 5.38462
98 1XE7 GUN 0.01324 0.40342 5.41872
99 2BLE 5GP 0.007311 0.4583 5.76923
100 3SUC ATP 0.01641 0.42552 5.76923
101 3SQG COM 0.01417 0.40966 5.76923
102 1BCJ NGA 0.02281 0.40335 5.84416
103 2H6B 3C4 0.02209 0.43138 6
104 2YLD CMO 0.004899 0.41759 6.29921
105 2C31 TZD 0.006372 0.4683 6.53846
106 2C31 ADP 0.006206 0.4683 6.53846
107 4RJK PYR 0.002353 0.43012 6.53846
108 3I7S PYR 0.008151 0.40599 6.92308
109 2XRH NIO 0.0007751 0.44317 7
110 3VPD CIT 0.007118 0.42436 7.30769
111 1ULE GLA GAL NAG 0.006606 0.41008 7.33333
112 2VQ5 LDP 0.0003277 0.47851 7.46269
113 2XDQ MGX 0.007346 0.41542 7.69231
114 2W1A TSA 0.004341 0.41651 7.77778
115 2NZU BG6 0.001584 0.40495 7.95455
116 3ZPG 5GP 0.009109 0.41104 8.07692
117 3UDG TMP 0.0102 0.40873 8.07692
118 1P72 THM 0.001145 0.40882 8.08383
119 2F2G HMH 0.00000004926 0.66867 8.1448
120 2Q4X HMH 0.000004696 0.5635 8.1448
121 2BZ1 TAU 0.02962 0.40162 8.16327
122 3QDW NDG 0.0006222 0.44725 8.39161
123 3QDV NDG 0.001286 0.43375 8.39161
124 3QDT A2G GAL 0.002563 0.42847 8.39161
125 3QDX CBS 0.002179 0.42395 8.39161
126 3QDY A2G GAL 0.00373 0.42119 8.39161
127 3QDV A2G 0.006218 0.41881 8.39161
128 3QDY CBS 0.004503 0.41044 8.39161
129 3QDW A2G 0.01116 0.4069 8.39161
130 1JGS SAL 0.01592 0.41566 8.69565
131 2WGC SIA GAL BGC 0.001656 0.46647 8.77193
132 1FDJ 2FP 0.003388 0.42366 8.84615
133 1KC7 PPR 0.003881 0.41321 8.84615
134 1SOW OXL 0.003796 0.42883 9.14634
135 1GPJ CIT 0.002907 0.41179 9.23077
136 1UUY PPI 0.008062 0.41352 9.58084
137 4M51 BEZ 0.001544 0.43831 9.61539
138 5YAS FAC 0.0006118 0.45292 9.72763
139 1YRX FMN 0.00001914 0.4149 9.91736
140 1X54 4AD 0.009751 0.42049 10
141 1UW1 ADP 0.00155 0.4112 11.25
142 1H8G CHT 0.001392 0.47036 11.5789
143 1UO5 PIH 0.01688 0.41434 11.7647
144 1UO4 PIH 0.01823 0.40426 11.7647
145 4LWM MHO 0.04131 0.40034 11.9816
146 1RYD GLC 0.00384 0.40682 12.3077
147 2D5X L35 0.001476 0.41224 12.3288
148 1Y2W NAG 0.005402 0.40071 12.6761
149 3U7Y FLC 0.0103 0.43029 12.6923
150 3TKA CTN 0.0004566 0.51359 13.4615
151 1GJW GLC 0.00501 0.40845 13.8462
152 1DL7 NCH 0.01346 0.41945 14.2857
153 3MAG 3MA 0.009168 0.41896 15
154 4A6F SEP 0.01161 0.41391 15
155 3PMD 11A 0.0002281 0.40922 16.3399
156 2XI7 XI7 0.0005051 0.49305 18.4783
157 2V5E SCR 0.0006034 0.47689 18.8119
158 1G0V NAG 0.003836 0.43925 19.3548
159 3ZGE ASP 0.001068 0.44544 19.6154
160 1RTW MP5 0.00000002884 0.62708 39.5455
Pocket No.: 3; Query (leader) PDB : 1TO9; Ligand: HMH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1to9.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1TO9; Ligand: HMH; Similar sites found: 1
This union binding pocket(no: 4) in the query (biounit: 1to9.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5CHR 4NC 0.006349 0.4039 4.37956
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