Receptor
PDB id Resolution Class Description Source Keywords
3QH2 2.23 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF TENI FROM BACILLUS SUBTILIS COMPLEXED W PRODUCT CTHZ-P BACILLUS SUBTILIS ALPHA-BETA BARREL ISOMERASE
Ref.: A MISSING ENZYME IN THIAMIN THIAZOLE BIOSYNTHESIS: IDENTIFICATION OF TENI AS A THIAZOLE TAUTOMERASE. J.AM.CHEM.SOC. V. 133 9311 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3NM A:900;
B:900;
C:900;
D:900;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
267.196 C7 H10 N O6 P S Cc1c(...
SO4 B:901;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QH2 2.23 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF TENI FROM BACILLUS SUBTILIS COMPLEXED W PRODUCT CTHZ-P BACILLUS SUBTILIS ALPHA-BETA BARREL ISOMERASE
Ref.: A MISSING ENZYME IN THIAMIN THIAZOLE BIOSYNTHESIS: IDENTIFICATION OF TENI AS A THIAZOLE TAUTOMERASE. J.AM.CHEM.SOC. V. 133 9311 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3QH2 - 3NM C7 H10 N O6 P S Cc1c(sc(n1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3QH2 - 3NM C7 H10 N O6 P S Cc1c(sc(n1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3QH2 - 3NM C7 H10 N O6 P S Cc1c(sc(n1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3NM; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 3NM 1 1
2 TZP 0.436364 0.92
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QH2; Ligand: 3NM; Similar sites found: 214
This union binding pocket(no: 1) in the query (biounit: 3qh2.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1O44 852 0.01933 0.42853 None
2 5EYW PGA 0.004628 0.42411 None
3 3I9U DTU 0.006174 0.41242 0.904977
4 1EIX BMQ 0.003817 0.44017 1.35747
5 5LX6 78P 0.008642 0.40809 1.57068
6 2B4G FMN 0.0005513 0.49826 1.80995
7 1NY5 ADP 0.005169 0.43351 1.80995
8 1P1C SAH 0.0244 0.40752 2.01005
9 3UWV 2PG 0.001216 0.4715 2.26244
10 1QDS PGA 0.002131 0.42065 2.26244
11 4ASE AV9 0.01758 0.41926 2.26244
12 1D6S MET PLP 0.03375 0.40012 2.26244
13 1KBI PYR 0.0003976 0.50569 2.71493
14 1TB3 FMN 0.001589 0.47861 2.71493
15 1KBI FMN 0.01736 0.44574 2.71493
16 1TRD PGH 0.002247 0.44483 2.71493
17 4CW5 FMN 0.004964 0.43639 2.71493
18 3FUR Z12 0.04796 0.41277 2.71493
19 4CQE CQE 0.03761 0.4117 2.71493
20 4XV1 904 0.03409 0.40992 2.71493
21 5MJA 7O3 0.01324 0.40875 2.71493
22 4I9A NCN 0.0006885 0.40683 2.71493
23 1VYP TNF 0.0007203 0.48877 3.16742
24 1VYP FMN 0.0008608 0.48646 3.16742
25 4JIQ FMN 0.002634 0.46109 3.16742
26 2GOU FMN 0.007095 0.4478 3.16742
27 3G5D 1N1 0.02581 0.4332 3.16742
28 4O8A FAD 0.01309 0.43116 3.16742
29 1I52 CTP 0.0131 0.42992 3.16742
30 2VJM COA 0.02097 0.41384 3.16742
31 1FDJ 2FP 0.01455 0.4045 3.16742
32 4JLS 3ZE 0.002973 0.43513 3.28947
33 5BV6 35G 0.0229 0.40249 3.28947
34 3UEC ALA ARG TPO LYS 0.0178 0.40404 3.42466
35 1JCM 137 0.000264 0.49876 3.61991
36 3ATY FMN 0.002756 0.45846 3.61991
37 1JXZ BCA 0.005119 0.44891 3.61991
38 1NZY BCA 0.005595 0.44687 3.61991
39 1H82 GZZ 0.04969 0.42142 3.61991
40 1H82 FAD 0.04619 0.42142 3.61991
41 2BSA FAD 0.04238 0.41954 3.61991
42 2BSA NAP 0.0436 0.41954 3.61991
43 4ANW O92 0.02556 0.41555 3.61991
44 4B0T ADP 0.02553 0.40794 3.61991
45 1EQ2 NAP 0.03385 0.40783 3.61991
46 1ICP FMN 0.0002719 0.51767 4.0724
47 1KBJ FMN 0.0003288 0.50828 4.0724
48 1PS9 FMN 0.0003329 0.50239 4.0724
49 1ME8 RVP 0.001171 0.49352 4.0724
50 2Q3R FMN 0.001866 0.46002 4.0724
51 2Q8Z NUP 0.003505 0.45138 4.0724
52 1Z48 FMN 0.004054 0.43672 4.0724
53 5AA4 6X4 0.01395 0.42967 4.0724
54 4TWP AXI 0.03292 0.42032 4.0724
55 5UR1 YY9 0.01986 0.42026 4.0724
56 4U0I 0LI 0.02218 0.4177 4.0724
57 2YPI PGA 0.003165 0.41311 4.0724
58 1QB7 ADE 0.01291 0.40476 4.0724
59 2NLI LAC 0.04001 0.40152 4.0724
60 5LOG SAH 0.02639 0.40104 4.0724
61 2NLI FMN 0.03307 0.40059 4.0724
62 3TAO PGH 0.002322 0.44152 4.11985
63 5LYH 7B8 0.04229 0.40373 4.14508
64 2AMT GPP 0.01702 0.41861 4.40252
65 4GLL NAD 0.04009 0.40609 4.45104
66 3P2H NOO 0.01845 0.40546 4.47761
67 3MJY IJZ 0.000764 0.49832 4.52489
68 3MJY FMN 0.000764 0.49832 4.52489
69 4XP7 FNR 0.001273 0.46643 4.52489
70 1X1Z BMP 0.008484 0.45729 4.52489
71 3B4Y F42 0.006072 0.43734 4.52489
72 3OZG SSI 0.007899 0.42214 4.52489
73 4AUT FAD 0.03757 0.41361 4.52489
74 3SXF BK5 0.04207 0.40601 4.52489
75 2OFV 242 0.04603 0.40489 4.52489
76 4P5E N6P 0.004665 0.43577 4.60526
77 5W8V 9YP 0.01725 0.4154 4.65116
78 4K2G 1OQ 0.04633 0.40574 4.70588
79 1VKF CIT 0.0004785 0.44472 4.78723
80 2FJK 13P 0.004405 0.40881 4.91803
81 4WZH FMN 0.0003161 0.50918 4.97738
82 1OVD FMN 0.001399 0.48934 4.97738
83 3OIX FMN 0.006062 0.43903 4.97738
84 4PIO AVI 0.0257 0.41766 4.97738
85 4PIO SAH 0.02689 0.41766 4.97738
86 4RSL FAD 0.03054 0.41667 4.97738
87 2X6T NAP 0.02642 0.41362 4.97738
88 5TUK FAD 0.02938 0.41114 4.97738
89 1X87 NAD 0.02699 0.40523 4.97738
90 2YAK OSV 0.039 0.40333 4.97738
91 4YJI TYL 0.02003 0.40174 4.97738
92 1JNR FAD 0.03821 0.43466 5.33333
93 2G37 FAD 0.002955 0.4517 5.42986
94 1TIW TFB 0.01081 0.44331 5.42986
95 1TIW FAD 0.01081 0.44331 5.42986
96 2YHW BM3 0.02198 0.4179 5.42986
97 5X8G S0N 0.0441 0.41637 5.42986
98 5A5W GUO 0.00005939 0.56754 5.88235
99 1V59 NAD 0.01429 0.4049 5.88235
100 2RJH DCS 0.01583 0.40484 5.88235
101 5KVA SAM 0.02952 0.40169 5.88235
102 4N82 FMN 0.008862 0.42165 6.17978
103 4IGH ORO 0.0006928 0.52953 6.33484
104 4IGH 1EA 0.0006928 0.52953 6.33484
105 4IGH FMN 0.0006928 0.52953 6.33484
106 3KRU FMN 0.001362 0.48492 6.33484
107 3W9Z FMN 0.0007522 0.47804 6.33484
108 4N02 FNR 0.001588 0.47092 6.33484
109 4OPC FDA 0.02746 0.45137 6.33484
110 3A06 NDP 0.04161 0.4073 6.33484
111 3A06 FOM 0.04519 0.4073 6.33484
112 4ZS4 ATP 0.02547 0.40012 6.51466
113 2F6U CIT 0.0004736 0.46925 6.78733
114 5HSA FAS 0.04321 0.41288 6.78733
115 5DQ8 FLF 0.02852 0.41183 6.78733
116 3A5Z KAA 0.0337 0.40293 6.80628
117 2H29 DND 0.0209 0.42141 6.87831
118 1Q6O LG6 0.0001872 0.50378 6.94444
119 1HGX 5GP 0.004002 0.4149 7.10383
120 3FGC FMN 0.003038 0.4492 7.23982
121 12AS AMP 0.01953 0.41683 7.23982
122 1P18 PRP 0.0218 0.41009 7.23982
123 1P18 7HP 0.0218 0.41009 7.23982
124 2FLI DX5 0.00001294 0.57269 7.27273
125 1H8P PC 0.005843 0.40275 7.33945
126 4ITH RCM 0.009977 0.42452 7.69231
127 1NCQ W11 0.01261 0.41576 7.69231
128 1SW0 PGA 0.002426 0.41026 7.69231
129 2HNK SAH 0.02639 0.40104 7.94979
130 1N07 FMN 0.02475 0.41745 7.97546
131 5JKG 6LF 0.01149 0.43982 8.1448
132 1O97 AMP 0.02313 0.43798 8.1448
133 1O97 FAD 0.02313 0.43798 8.1448
134 1GR0 NAD 0.03968 0.40843 8.1448
135 4BMO FMN 0.02734 0.40775 8.40336
136 1DQX BMP 0.0002925 0.50323 8.59729
137 1BWV CAP 0.001952 0.45701 8.59729
138 2DFV NAD 0.02491 0.41252 8.59729
139 2BTM PGA 0.005133 0.41118 8.59729
140 5E9X 5LA 0.03514 0.41028 8.59729
141 5IXJ THR 0.03493 0.40709 8.59729
142 4LFL TG6 0.01192 0.40647 8.72093
143 4HKP TKW 0.0001602 0.51875 9.04977
144 2RDT FMN 0.0004369 0.50184 9.04977
145 2RDT 2RD 0.0006175 0.50184 9.04977
146 4HKP 16B 0.0006839 0.48014 9.04977
147 3MI2 PFU 0.003583 0.47813 9.04977
148 2QCD U5P 0.0008527 0.47738 9.04977
149 4K5S FAD 0.04614 0.4283 9.04977
150 3HF3 FMN 0.01392 0.41869 9.04977
151 4D7E FAD 0.03423 0.41296 9.04977
152 1P4C FMN 0.03715 0.40678 9.04977
153 3C56 PH4 0.02163 0.4055 9.04977
154 5H2U 1N1 0.02088 0.40455 9.04977
155 3OVR 5SP 0.0001684 0.51764 9.50226
156 1LYX PGA 0.0002239 0.49725 9.50226
157 4USF 6UI 0.01767 0.40028 9.50226
158 4JEJ 1GP 0.0000471 0.528 9.95475
159 3KDN CAP 0.002425 0.48665 9.95475
160 4O12 2QG 0.02609 0.45808 9.95475
161 1J0D 5PA 0.008378 0.43623 9.95475
162 4EDF UPG 0.03762 0.42103 9.95475
163 3B9O FMN 0.01058 0.41775 9.95475
164 1RBL CAP 0.002073 0.46143 10.8597
165 2IVF MD1 0.03219 0.4134 10.8597
166 1UZD CAP 0.002537 0.4551 11.3122
167 1UZH CAP 0.003018 0.45123 11.3122
168 4BI7 PGA 0.005886 0.41899 11.3122
169 1GVF PGH 0.007905 0.40997 11.3122
170 1FIQ FAD 0.04067 0.40784 11.3122
171 1QY1 PRZ 0.0167 0.41297 11.4943
172 1L5Y BEF 0.005703 0.40557 11.6129
173 3CTL S6P 0.003387 0.44679 11.7647
174 5CSS G3P 0.0001839 0.49254 12.6697
175 4YMZ 13P 0.003181 0.43207 12.6697
176 4NMC 2OP 0.03468 0.41364 12.6697
177 2J8Z NAP 0.03893 0.40337 12.6697
178 4NAE 1GP 0.00008258 0.51442 13.1222
179 1TDF FAD 0.03458 0.42233 13.1222
180 3NZ1 3NY 0.002904 0.40014 13.1222
181 4EWN 0VR 0.000009252 0.48247 13.4387
182 4ORM 2V6 0.0005228 0.53574 14.0271
183 4ORM FMN 0.0005228 0.53574 14.0271
184 4ORM ORO 0.0005228 0.53574 14.0271
185 3H0L ADP 0.0155 0.40082 14.4796
186 3AXK NDP 0.01984 0.40194 14.7287
187 1W8S FBP 0.004692 0.43131 14.9321
188 1O94 AMP 0.006875 0.4292 14.9321
189 1DJN FMN 0.01585 0.41732 14.9321
190 3EXS 5RP 0.00006171 0.48428 15.3846
191 1WDD CAP 0.002441 0.45406 15.625
192 3B0P FMN 0.0002609 0.42845 16
193 2V63 CAP 0.002053 0.45982 16.4286
194 2VDH CAP 0.002129 0.45901 16.4286
195 2V6A CAP 0.002377 0.45465 16.4286
196 4Q4K FMN 0.0003424 0.50737 16.7421
197 5TIV A3P 0.02864 0.42283 16.7421
198 1F76 FMN 0.0007358 0.49002 17.6471
199 4A3U FMN 0.003851 0.44579 18.552
200 1OFD AKG 0.0007331 0.50065 19.0045
201 1OFD FMN 0.0008552 0.49966 19.0045
202 4UTW RFW 0.0005359 0.48086 19.9095
203 4UTU LRY 0.0005554 0.42406 19.9095
204 2OEM 1AE 0.002157 0.4457 20.362
205 2Y88 2ER 0.000585 0.50854 20.8145
206 1QPR PPC 0.001596 0.46544 22.1719
207 5M42 FMN 0.004435 0.43476 22.1719
208 1ZFJ IMP 0.01323 0.41649 22.1719
209 4AF0 IMP 0.001698 0.46591 23.0769
210 2BLE 5GP 0.003694 0.45638 23.5294
211 2Z6J FMN 0.0002867 0.51646 23.9819
212 2RGO FAD 0.02548 0.42196 28.5068
213 2RGH FAD 0.04343 0.4119 28.5068
214 2TPS TPS 0.0000002284 0.67315 38.914
Pocket No.: 2; Query (leader) PDB : 3QH2; Ligand: 3NM; 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: 3qh2.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3QH2; Ligand: 3NM; 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: 3qh2.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3QH2; Ligand: 3NM; Similar sites found: 71
This union binding pocket(no: 4) in the query (biounit: 3qh2.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1EDO NAP 0.03677 0.40813 None
2 5K9B FMN 0.02253 0.40286 None
3 3KAP FMN 0.02148 0.40731 1.36054
4 1D6S PLP MET 0.02801 0.40289 2.26244
5 1CZR FMN 0.01329 0.41459 2.36686
6 4MO4 ACP 0.02111 0.41885 2.71493
7 3ESS 18N 0.00743 0.41463 2.71493
8 3RFA SAM 0.006078 0.42995 3.16742
9 1VGR COA 0.0296 0.41325 3.16742
10 3F6R FMN 0.01363 0.41217 3.37838
11 4WHZ 3NL 0.03732 0.4197 3.61991
12 5DEY 59T 0.04256 0.41944 3.61991
13 2CDU FAD 0.03368 0.41434 3.61991
14 4OAR 2S0 0.01625 0.41189 3.61991
15 3ENV ABF 0.01065 0.41125 3.61991
16 2B8W ALF 5GP 0.02701 0.4052 3.61991
17 3HQP FDP 0.01471 0.40194 3.61991
18 1QK3 5GP 0.03579 0.40019 3.61991
19 1Z44 FMN 0.0006991 0.42158 4.0724
20 1Z41 FMN 0.0005223 0.41822 4.0724
21 1Z42 FMN 0.003028 0.40388 4.0724
22 1QO8 FAD 0.03581 0.41828 4.52489
23 3K56 IS3 0.009548 0.41587 4.52489
24 4ISS TAR 0.006844 0.41468 4.52489
25 1V8B NAD 0.04168 0.40924 4.97738
26 2PWY SAH 0.03273 0.40083 5.03876
27 5TCI MLI 0.00226 0.40501 5.42986
28 2B4R NAD 0.04414 0.40272 5.42986
29 1GXU 2HP 0.001798 0.42614 5.49451
30 2RAB FAD 0.04646 0.41355 5.88235
31 4BVA NDP 0.04844 0.40052 5.88235
32 5K6A NAP 0.04622 0.40051 5.88235
33 1AG9 FMN 0.01905 0.40659 6.28571
34 3EYA TDP 0.008414 0.43469 6.33484
35 3EYA FAD 0.04822 0.40478 6.33484
36 1L1Q 9DA 0.01965 0.40764 6.45161
37 2FFC U5P 0.005241 0.4352 7.23982
38 5M67 ADE 0.03473 0.42373 7.23982
39 5M67 NAD 0.0357 0.42305 7.23982
40 5M67 3D1 0.03572 0.42304 7.23982
41 4QNW FMN 0.0003294 0.40231 7.23982
42 2Z6I FMN 0.00008428 0.4085 7.53012
43 1V2X SAM 0.02482 0.40241 7.73196
44 5U8U FAD 0.02045 0.44611 8.1448
45 1I8T FAD 0.0205 0.42906 8.1448
46 2R4J 13P 0.04755 0.41808 8.1448
47 3B82 NAD 0.02565 0.40638 8.1448
48 1ZN7 HSX 0.01429 0.40257 8.33333
49 1ZN7 ADE 0.01429 0.40257 8.33333
50 1ZN7 PRP 0.02536 0.40022 8.33333
51 3TW1 AHN 0.002583 0.42402 8.59729
52 3UBM COA 0.0258 0.40908 8.59729
53 1B8U OAA 0.04398 0.40389 8.59729
54 4YRY NAD 0.03405 0.42271 9.04977
55 4YRY FAD 0.0405 0.41529 9.04977
56 3SSO SAH 0.01729 0.41219 9.04977
57 3HRD FAD 0.04053 0.41443 9.50226
58 1VG8 GNP 0.03013 0.40551 10.1449
59 3GMB FAD 0.02908 0.4158 10.8597
60 5UIU 8CG 0.03479 0.40833 11.3122
61 1GV0 NAD 0.04434 0.40148 11.3122
62 3GRU AMP 0.01517 0.41831 12.2034
63 4NMC FAD 0.04095 0.41061 12.6697
64 3OND ADN 0.03937 0.4199 13.1222
65 5XDT MB3 0.02907 0.41476 13.1222
66 5HES 032 0.009898 0.4247 13.5747
67 1UJP CIT 0.001032 0.40708 14.4796
68 4PLG NAI 0.03822 0.41227 17.6471
69 1DSS NAD 0.03648 0.40111 18.552
70 5OCS FMN 0.0003401 0.4076 19.0045
71 5ECP ATP 0.04021 0.41546 23.5294
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