Receptor
PDB id Resolution Class Description Source Keywords
1ITZ 2.3 Å EC: 2.2.1.1 MAIZE TRANSKETOLASE IN COMPLEX WITH TPP ZEA MAYS CALVIN CYCLE TRANSKETOLASE ZEA MAYS COFACTOR THIAMINE PYROPHOSPHATE PLANT TRANSFERASE
Ref.: STRUCTURE AND PROPERTIES OF AN ENGINEERED TRANSKETOLASE FROM MAIZE PLANT PHYSIOL. V. 132 1941 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:1001;
B:1002;
C:1003;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
TPP A:1002;
B:1003;
C:1004;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
425.314 C12 H19 N4 O7 P2 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ITZ 2.3 Å EC: 2.2.1.1 MAIZE TRANSKETOLASE IN COMPLEX WITH TPP ZEA MAYS CALVIN CYCLE TRANSKETOLASE ZEA MAYS COFACTOR THIAMINE PYROPHOSPHATE PLANT TRANSFERASE
Ref.: STRUCTURE AND PROPERTIES OF AN ENGINEERED TRANSKETOLASE FROM MAIZE PLANT PHYSIOL. V. 132 1941 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1ITZ - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5ND5 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 1ITZ - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1R9J - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 1NGS - E4P C4 H9 O7 P C([C@H]([C....
3 1TKB Ki = 0.8 uM N1T C13 H19 N3 O7 P2 S Cc1ccc(c(n....
4 1TRK - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
5 1GPU - THD C14 H22 N4 O9 P2 S Cc1ncc(c(n....
6 5HYV - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
7 5I5E - 5SP C5 H11 O8 P C([C@H]([C....
8 5I51 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
9 5HJE - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
10 5ND5 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
11 1ITZ - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
12 1QGD - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
13 2R5N Kd = 700 uM R5P C5 H11 O8 P C(C(C(C(C=....
14 2R8O - T5X C17 H30 N4 O15 P3 S Cc1c(sc([n....
15 2R8P - T6F C18 H32 N4 O16 P3 S Cc1c(sc([n....
16 5HHT - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TPP; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 TPP 1 1
2 V4E 0.891892 1
3 TDP 0.84 0.985714
4 TPS 0.816901 0.957143
5 TMV 0.769231 0.958333
6 2TP 0.725 0.932432
7 VNP 0.721519 0.958904
8 VIB 0.621622 0.75
9 PYI 0.581395 0.887324
10 TDW 0.566667 0.972222
11 HTL 0.566667 0.958904
12 N1T 0.556818 0.985714
13 FTP 0.551724 0.835616
14 THV 0.548387 0.958904
15 TPW 0.546512 0.9
16 WWF 0.542553 0.933333
17 TD6 0.540816 0.921053
18 THY 0.536842 0.945946
19 TOG 0.536082 0.921053
20 TDL 0.53125 0.897436
21 THW 0.530612 0.958904
22 TD9 0.53 0.921053
23 TD8 0.53 0.921053
24 TDK 0.525773 0.921053
25 D7K 0.490566 0.909091
26 S1T 0.489362 0.887324
27 R1T 0.489362 0.887324
28 TPU 0.483146 0.842105
29 5SR 0.479167 0.945205
30 T5X 0.476636 0.897436
31 T6F 0.476636 0.897436
32 1U0 0.474227 0.84
33 8PA 0.459459 0.945946
34 TZD 0.451613 0.883117
35 O2T 0.45098 0.909091
36 TDM 0.443299 0.894737
37 TDN 0.415842 0.871795
38 THD 0.411765 0.839506
39 MP5 0.407895 0.676056
40 TD7 0.40566 0.85
41 DPX 0.4 0.734177
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ITZ; Ligand: TPP; Similar sites found: 36
This union binding pocket(no: 1) in the query (biounit: 1itz.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3IAE D7K 0.0001439 0.47558 1.22807
2 2NXW TPP 0.0006929 0.44835 1.23894
3 2UZ1 TPP 0.00007851 0.46186 1.24334
4 2X7J TPP 0.0005925 0.4284 1.49007
5 2NUN ADP 0.01811 0.40998 1.85759
6 4XWM CBK 0.03065 0.4036 2.07407
7 2VBF TPP 0.0001047 0.47812 2.22222
8 5A0U CHT 0.02556 0.40646 2.22222
9 2C31 TZD 0.001812 0.46281 2.46479
10 2C31 ADP 0.0021 0.45921 2.46479
11 2VK4 TPP 0.000192 0.46199 2.6643
12 1QPB PYM 0.0001211 0.4489 2.6643
13 1QPB TPP 0.0001211 0.4489 2.6643
14 2YIC TPP 0.00003077 0.49841 3.25926
15 2IHT TPP 0.0006205 0.4411 3.4904
16 1UPA TPP 0.001136 0.43034 3.4904
17 1ZPD DPX 0.0003624 0.45568 3.69718
18 3AI7 TPP 0.00000000006124 0.72826 4.88889
19 2O1S TDP 0.000002312 0.49914 5.31401
20 4RJK TDL 0.000379 0.45643 5.77933
21 4RJK TPP 0.0004669 0.44952 5.77933
22 1QS0 TDP 0.00009907 0.45455 6.38821
23 1UMD TDP COI 0.000002933 0.53642 6.53951
24 2ZL4 ALA ALA ALA ALA 0.02949 0.40488 6.63265
25 3EYA TDP 0.0006015 0.42857 6.73953
26 3EXH TPP 0.0000002781 0.58631 6.80628
27 2OZL TPP 0.0000002299 0.56474 7.12329
28 3AHC TPP 0.00006259 0.48911 7.85185
29 5B48 TDN 0.0009006 0.4037 8.19672
30 1D8C GLV 0.009559 0.40557 8.2963
31 3I6B KDO 0.002326 0.46061 8.88889
32 2VZZ SCA 0.006447 0.40363 9.63303
33 1OLS TDP 0.0004849 0.46939 16.5
34 1RP7 TZD 0.000000008045 0.60303 17.7778
35 3DVA TPW 0.0000001733 0.58678 25.2308
36 1W85 TDP 0.0000002378 0.56347 25.3086
Pocket No.: 2; Query (leader) PDB : 1ITZ; Ligand: TPP; 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: 1itz.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1ITZ; Ligand: TPP; Similar sites found: 165
This union binding pocket(no: 3) in the query (biounit: 1itz.bio2) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.01662 0.44252 None
2 1UO4 PIH 0.04588 0.41028 None
3 4O8A 2OP 0.01456 0.42956 1.18519
4 2YIV NBN 0.0009339 0.47283 1.21951
5 2CE7 ADP 0.003187 0.40969 1.2605
6 3NKS ACJ 0.00292 0.4069 1.46751
7 1H16 PYR 0.0334 0.40495 1.62963
8 1KTC NGA 0.001429 0.44388 1.97531
9 1V5F FAD 0.003636 0.4443 2.03735
10 3ZGE ASP 0.01189 0.42709 2.07407
11 2IZ1 ATR 0.01158 0.41555 2.1097
12 1GPJ CIT 0.01707 0.40785 2.22772
13 2NVK NAP 0.001632 0.44144 2.2541
14 3P3N AKG 0.0174 0.40747 2.29226
15 1H0C AOA 0.01349 0.4182 2.29592
16 3BHO B4P 0.04003 0.41349 2.40385
17 4E1M TQ2 0.004948 0.41118 2.40964
18 1GJW GLC 0.00175 0.46001 2.51177
19 2ZJ5 ADP 0.01819 0.40159 2.51852
20 3R6K FUC GAL GLA 0.03011 0.40163 2.62295
21 4B9E FAH 0.01404 0.41737 2.81481
22 2XDQ MGX 0.01901 0.42361 2.82609
23 2C7G FAD 0.002994 0.41845 2.85088
24 4W6Z ETF 0.004907 0.44594 2.88184
25 4DYO SD4 0.008103 0.40712 2.8866
26 3L24 GOA 0.03035 0.41315 2.90135
27 4IHQ ADP 0.00939 0.40448 2.92398
28 3FW3 GLC 0.002058 0.45594 3.00752
29 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.007977 0.4356 3.06122
30 2JFV FLC 0.01012 0.41821 3.09278
31 1B74 DGN 0.01535 0.42163 3.14961
32 2P4Q FLC 0.02221 0.40262 3.21932
33 2BO4 FLC 0.005224 0.43764 3.27456
34 2Q37 3AL 0.01 0.41304 3.31492
35 2GWD GLU 0.01036 0.40272 3.34076
36 3B9Z CO2 0.01871 0.40604 3.35052
37 2OHV NHL 0.01198 0.40012 3.40909
38 3QDY CBS 0.01798 0.41227 3.4965
39 3QDT A2G GAL 0.02889 0.40807 3.4965
40 1YHM AHD 0.01266 0.40852 3.59116
41 1S2D ADE 0.004095 0.40561 3.59281
42 9LDT OXM 0.01512 0.43628 3.61446
43 3SQG COM 0.03628 0.41581 3.69515
44 1O9U ADZ 0.004847 0.45398 3.71429
45 3P7I P7I 0.002843 0.43122 3.73832
46 3TKA CTN 0.006791 0.46386 3.7464
47 4HZO COA 0.002338 0.43482 3.77358
48 1SQ5 PAU 0.006686 0.41546 3.8961
49 1SQ5 ADP 0.003073 0.41472 3.8961
50 3GTD MLI 0.01143 0.41048 3.94191
51 3MD0 GDP 0.009512 0.40425 3.94366
52 2VQ5 HBA 0.008118 0.42861 3.9801
53 2VQ5 LDP 0.01789 0.42496 3.9801
54 3E5P PPI 0.008007 0.45177 4.04313
55 4C6F NCD 0.004131 0.41431 4.07125
56 4C6F DOR 0.004131 0.41431 4.07125
57 2OFD NGA 0.009966 0.41852 4.22535
58 2OFE NAG 0.01349 0.41252 4.22535
59 3S9K CIT 0.006745 0.47604 4.23729
60 1NML CIT 0.001336 0.44513 4.29448
61 5CSM TRP 0.01493 0.4006 4.29688
62 3F81 STT 0.01287 0.43231 4.37158
63 1TUV VK3 0.04078 0.40649 4.38596
64 1RYD GLC 0.008245 0.42227 4.39277
65 1A5V Y3 0.001534 0.44877 4.43038
66 2Q28 TPP 0.0005905 0.44199 4.43262
67 2Q1A 2KT 0.01138 0.41589 4.43686
68 1O68 KIV 0.004241 0.42385 4.72727
69 4AF5 CIT 0.008034 0.42278 4.73684
70 1A59 CIT 0.007658 0.42981 4.7619
71 1QDS PGA 0.007341 0.40435 4.78088
72 3BK2 U5P 0.003927 0.41061 4.80427
73 4F8L GAL 0.01676 0.44233 4.82759
74 1Y2W NAG 0.0194 0.40532 4.92958
75 2QCX PF1 0.01028 0.41251 4.94297
76 2ZWS PLM 0.004874 0.47237 4.95356
77 3LTW HLZ 0.004182 0.43567 5
78 2BZ1 TAU 0.004364 0.47506 5.10204
79 2ZO9 MLI 0.0066 0.40401 5.10949
80 3RF4 FUN 0.006464 0.41608 5.17241
81 1SS4 CIT 0.01326 0.46054 5.22876
82 1SS4 GSH 0.01272 0.45729 5.22876
83 2C5S AMP 0.00101 0.44426 5.32688
84 1XE7 GUN 0.002233 0.47113 5.41872
85 3U1T MLI 0.005026 0.43843 5.50162
86 1W3R PYR 0.008508 0.43423 5.55556
87 1CBF SAH 0.003093 0.40599 5.61404
88 1B5E DCM 0.008273 0.40675 5.69106
89 3U7Y FLC 0.01917 0.44207 5.71429
90 3ZPG 5GP 0.004305 0.4566 5.75916
91 4RJK PYR 0.0007939 0.48463 5.77933
92 1JH7 UVC 0.003254 0.43445 5.82011
93 1ZS6 ADP 0.009792 0.40373 5.91716
94 3CQ5 PMP 0.005605 0.41371 5.96206
95 1PEA ACM 0.04133 0.40034 5.97403
96 4B16 NAG 0.0101 0.44565 6.01504
97 1Y42 TYR 0.003141 0.42938 6.12245
98 3GF2 SAL 0.028 0.40874 6.16438
99 3MAG 3MA 0.0369 0.41542 6.18893
100 2W3L DRO 0.02394 0.41846 6.25
101 1UW1 ADP 0.009059 0.41492 6.25
102 3QV9 QV7 0.01505 0.40521 6.41283
103 3E9K 3XH 0.002038 0.43176 6.45161
104 3PNA CMP 0.001127 0.44232 6.49351
105 1Y1A GSH 0.002082 0.49864 6.55738
106 2Z9V PXM 0.01081 0.40658 6.63265
107 2Q8H TF4 0.005541 0.45101 6.63391
108 2E1A MSE 0.001967 0.43239 6.66667
109 2NCD ADP 0.01587 0.4042 6.66667
110 2Q3M MLA 0.01062 0.43658 6.74847
111 1JN2 SFP 0.01535 0.46965 6.75105
112 2WGC SIA GAL BGC 0.03256 0.42605 7.01754
113 4NC7 I3C 0.02728 0.40367 7.07071
114 4E28 9MZ 0.007755 0.42348 7.07692
115 4E28 0MZ 0.01741 0.40242 7.07692
116 4M51 BEZ 0.0153 0.42171 7.25995
117 1W7J ADP BEF 0.00178 0.41053 7.28477
118 3R51 MMA 0.003073 0.46406 7.5
119 4GO7 THR 0.0007929 0.44284 7.5
120 3UEC ALA ARG TPO LYS 0.02298 0.40722 7.53425
121 1UF5 CDT 0.008107 0.40263 7.59076
122 1I0Z OXM 0.01167 0.43448 8.10811
123 1EPZ TYD 0.01597 0.40408 8.10811
124 2O66 FLC 0.006783 0.42045 8.14815
125 4U9W SER GLY ARG GLY LYS NH2 0.0219 0.40041 8.21256
126 1NU4 MLA 0.03087 0.4196 8.24742
127 1Z42 HBA 0.0009735 0.52236 8.57988
128 1Z44 NPO 0.003969 0.47736 8.57988
129 4NAO AKG 0.01668 0.41382 8.58896
130 1GU3 BGC BGC BGC BGC BGC 0.008401 0.41124 8.72483
131 2QLX RM4 0.003951 0.44336 9.25926
132 3I51 45C 0.00657 0.40196 9.25926
133 3NNF AKG 0.01604 0.40908 9.30233
134 1H8G CHT 0.0245 0.43303 9.47368
135 3L6R MLI 0.007475 0.4303 9.82659
136 4COQ SAN 0.0007232 0.47025 10.1215
137 2WQF FMN 0.004091 0.40992 10.396
138 4F4S EFO 0.006653 0.41555 10.5263
139 1YOA FMN 0.02055 0.43734 10.6918
140 1JGS SAL 0.003839 0.47817 10.8696
141 2VKL MLT 0.001884 0.48452 11.1111
142 1POC GEL 0.002294 0.40662 11.194
143 1T0S BML 0.0174 0.41896 11.6279
144 4EXO PYR 0.02244 0.4135 11.6438
145 1G8S MET 0.01765 0.40719 11.7391
146 2YLD CMO 0.01502 0.41039 11.811
147 1ULE GLA GAL NAG 0.04129 0.40036 12
148 2BES RES 0.003668 0.41175 12.2093
149 4PPU TYR 0.005963 0.41757 12.2302
150 2P69 PLP 0.003215 0.43468 12.4183
151 3DGB MUC 0.004412 0.40865 12.5654
152 4JCA CIT 0.01696 0.43359 12.5749
153 1I1Q TRP 0.007975 0.40741 13.5417
154 2EB5 OXL 0.006151 0.42806 13.8577
155 2HFK E4H 0.005253 0.41991 14.4201
156 1SC3 MLI 0.003729 0.45178 14.7727
157 4N7C AEF 0.03239 0.40011 15.9091
158 1V7R CIT 0.0274 0.4224 17.2043
159 1TH8 ADP 0.0009311 0.44006 17.2414
160 1Y75 NAG 0.007465 0.40859 18.6441
161 1DL7 NCH 0.006682 0.46471 19.2661
162 2VAR AMP 0.0005359 0.4496 20.4473
163 2VAR KDG 0.006081 0.40326 20.4473
164 1Y7P RIP 0.002944 0.44259 23.7668
165 1QD0 RR6 0.00716 0.40051 25.7812
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