Receptor
PDB id Resolution Class Description Source Keywords
4KXW 0.97 Å EC: 2.2.1.1 HUMAN TRANSKETOLASE IN COVALENT COMPLEX WITH DONOR KETOSE D- 5-PHOSPHATE, CRYSTAL 2 HOMO SAPIENS THIAMIN DIPHOSPHATE ENZYME CATALYSIS PENTOSE PHOSPHATE PATTRANSFERASE
Ref.: SUB-ANGSTROM-RESOLUTION CRYSTALLOGRAPHY REVEALS PHY DISTORTIONS THAT ENHANCE REACTIVITY OF A COVALENT E INTERMEDIATE. NAT CHEM V. 5 762 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DX5 A:1017;
 Valid;
 none;
 submit data
232.126 C5 H13 O8 P C([C@...
EDO A:1006;
A:1011;
A:1003;
A:1002;
A:1010;
A:1014;
A:1007;
A:1012;
A:1008;
A:1009;
A:1005;
A:1004;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
MG A:1001;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
NA A:1013;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
TDP DX5 A:1015;
 Valid;
 none;
 submit data
650.388 n/a P(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KXV 0.97 Å EC: 2.2.1.1 HUMAN TRANSKETOLASE IN COVALENT COMPLEX WITH DONOR KETOSE D- 5-PHOSPHATE, CRYSTAL 1 HOMO SAPIENS THIAMIN DIPHOSPHATE ENZYME CATALYSIS PENTOSE PHOSPHATE PATTRANSFERASE
Ref.: SUB-ANGSTROM-RESOLUTION CRYSTALLOGRAPHY REVEALS PHY DISTORTIONS THAT ENHANCE REACTIVITY OF A COVALENT E INTERMEDIATE. NAT CHEM V. 5 762 2013
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4KXW - TDP DX5 n/a n/a
2 4KXV - TDP DX5 n/a n/a
3 6RJB - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
4 3MOS - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
5 6HA3 - T6F C18 H32 N4 O16 P3 S Cc1c(sc([n....
6 6HAD - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
7 4KXY - 1U0 C15 H23 N3 O9 P2 S Cc1c(sc(c1....
8 4KXU - S6P TDP n/a n/a
9 4KXX - 1Y7 TDP n/a n/a
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4KXW - TDP DX5 n/a n/a
2 4KXV - TDP DX5 n/a n/a
3 6RJB - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
4 3MOS - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
5 6HA3 - T6F C18 H32 N4 O16 P3 S Cc1c(sc([n....
6 6HAD - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
7 4KXY - 1U0 C15 H23 N3 O9 P2 S Cc1c(sc(c1....
8 4KXU - S6P TDP n/a n/a
9 4KXX - 1Y7 TDP n/a n/a
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4KXW - TDP DX5 n/a n/a
2 4KXV - TDP DX5 n/a n/a
3 6RJB - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
4 3MOS - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
5 6HA3 - T6F C18 H32 N4 O16 P3 S Cc1c(sc([n....
6 6HAD - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
7 4KXY - 1U0 C15 H23 N3 O9 P2 S Cc1c(sc(c1....
8 4KXU - S6P TDP n/a n/a
9 4KXX - 1Y7 TDP n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DX5; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 A5P 1 1
2 DX5 1 1
3 LXP 1 1
4 FQ8 0.794118 0.971429
5 S6P 0.71875 0.970588
6 M2P 0.666667 0.914286
7 GOS 0.666667 0.914286
8 DG6 0.628571 0.971429
9 LX1 0.588235 0.861111
10 M6R 0.552632 0.785714
11 AGP 0.552632 0.785714
12 HG3 0.548387 0.828571
13 R5P 0.540541 0.861111
14 R52 0.540541 0.861111
15 TX4 0.540541 0.659574
16 PA5 0.526316 0.837838
17 R10 0.526316 0.837838
18 G6Q 0.512821 0.861111
19 52L 0.511628 0.680851
20 LG6 0.5 0.837838
21 6PG 0.5 0.837838
22 F6R 0.5 0.916667
23 TG6 0.5 0.916667
24 1GP 0.484848 0.911765
25 G3P 0.484848 0.911765
26 P6T 0.47619 0.888889
27 PAN 0.47619 0.632653
28 I22 0.47619 0.916667
29 2FP 0.47619 0.888889
30 P6F 0.47619 0.888889
31 E4P 0.472222 0.805556
32 KD0 0.465116 0.837838
33 9C2 0.465116 0.62
34 HMS 0.45 0.944444
35 5RP 0.45 0.944444
36 5SP 0.45 0.944444
37 DEZ 0.447368 0.837838
38 DER 0.447368 0.837838
39 H4P 0.444444 0.767442
40 DXP 0.435897 0.763158
41 1NT 0.428571 0.837838
42 RB0 0.428571 0.647059
43 XYL 0.428571 0.647059
44 4TP 0.425 0.704545
45 LRY 0.416667 0.673913
46 PSE 0.416667 0.682927
47 PAI 0.408163 0.711111
48 O1B 0.408163 0.647059
49 RES 0.404762 0.632653
50 RUB 0.404762 0.888889
51 XBP 0.404762 0.888889
Ligand no: 2; Ligand: TDP DX5; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 TDP DX5 1 1
2 1Y7 TDP 0.841584 1
3 T5X 0.707547 0.974359
4 T6F 0.630631 0.974359
5 S6P TDP 0.537815 0.890244
6 O2T 0.513274 0.9125
7 AUJ 0.486726 0.924051
8 TDL 0.478261 0.925
9 TDK 0.474138 0.924051
10 D7K 0.436508 0.9125
11 THV 0.42735 0.886076
12 TDW 0.426087 0.897436
13 WWF 0.423729 0.8875
14 5SR 0.422414 0.873418
15 HTL 0.413793 0.886076
16 TD6 0.403226 0.876543
Similar Ligands (3D)
Ligand no: 1; Ligand: DX5; Similar ligands found: 154
No: Ligand Similarity coefficient
1 1AE 0.9342
2 S8G 0.9238
3 5OY 0.9180
4 AZM 0.9137
5 MRU 0.9132
6 PLP 0.9122
7 1X4 0.9102
8 SG3 0.9084
9 5WN 0.9083
10 F98 0.9081
11 RP3 0.9079
12 D6P 0.9078
13 2JJ 0.9077
14 MF3 0.9076
15 STX 0.9067
16 PMV 0.9051
17 KPA 0.9047
18 FER 0.9037
19 1PS 0.9033
20 2J3 0.9029
21 HSA 0.9012
22 TZP 0.9007
23 EIP 0.9000
24 IPR 0.8986
25 AHL 0.8985
26 OOG 0.8969
27 BGT 0.8955
28 GLY GLY GLY 0.8951
29 GJK 0.8945
30 JFM 0.8945
31 MZM 0.8944
32 DHC 0.8941
33 RGP 0.8930
34 BGP 0.8917
35 YIP 0.8915
36 ATX 0.8907
37 ENW 0.8907
38 2OR 0.8902
39 BL0 0.8894
40 HSX 0.8893
41 TA6 0.8886
42 IPE 0.8882
43 64Z 0.8882
44 XI7 0.8875
45 C26 0.8874
46 XRX 0.8872
47 EGV 0.8872
48 P80 0.8867
49 PAU 0.8867
50 G6P 0.8850
51 58X 0.8847
52 ARG 0.8846
53 IOP 0.8843
54 MD6 0.8840
55 PRO GLY 0.8836
56 E8U 0.8833
57 5TO 0.8829
58 KPC 0.8826
59 RP5 0.8822
60 I58 0.8814
61 KYN 0.8811
62 NFZ 0.8808
63 FOM 0.8807
64 GGG 0.8802
65 M3L 0.8794
66 6C5 0.8792
67 KNA 0.8792
68 5DL 0.8786
69 LGT 0.8783
70 6FG 0.8783
71 DZA 0.8783
72 MLY 0.8781
73 6HO 0.8778
74 DHM 0.8773
75 6C9 0.8769
76 HAR 0.8769
77 6C8 0.8765
78 5LD 0.8764
79 P93 0.8763
80 DED 0.8755
81 SYE 0.8753
82 4Z9 0.8747
83 BG6 0.8740
84 2FM 0.8737
85 TU0 0.8730
86 DAR 0.8726
87 O45 0.8726
88 5PV 0.8725
89 9GB 0.8722
90 9J6 0.8722
91 LSQ 0.8721
92 D5X 0.8720
93 PTB 0.8718
94 TEG 0.8717
95 3W3 0.8715
96 3W6 0.8715
97 F1P 0.8712
98 14W 0.8712
99 11C 0.8711
100 B41 0.8711
101 9BF 0.8709
102 2NP 0.8708
103 GVA 0.8705
104 JX7 0.8704
105 M1T 0.8701
106 DMA 0.8698
107 DI9 0.8694
108 DAH 0.8694
109 HLP 0.8694
110 TRP 0.8693
111 6C4 0.8687
112 X1R 0.8685
113 HPO 0.8682
114 STT 0.8678
115 GNW 0.8673
116 DG2 0.8673
117 CIR 0.8672
118 26P 0.8671
119 Q06 0.8671
120 NPI 0.8670
121 PLR 0.8664
122 Q9Z 0.8663
123 HRG 0.8662
124 ZZU 0.8656
125 CIY 0.8655
126 IYR 0.8650
127 GGB 0.8645
128 3PG 0.8642
129 DI6 0.8637
130 LUQ 0.8636
131 API 0.8633
132 R8Y 0.8626
133 4TB 0.8623
134 GHQ 0.8620
135 D2G 0.8615
136 D9Z 0.8613
137 6J5 0.8610
138 NIY 0.8608
139 1HS 0.8607
140 DLT 0.8603
141 RDV 0.8603
142 VD9 0.8599
143 GZ2 0.8596
144 CLT 0.8596
145 3EB 0.8588
146 LPA 0.8586
147 PPN 0.8585
148 3VW 0.8575
149 4JK 0.8572
150 WT2 0.8571
151 H35 0.8568
152 33S 0.8567
153 8YH 0.8516
154 C4E 0.8516
Ligand no: 2; Ligand: TDP DX5; Similar ligands found: 1
No: Ligand Similarity coefficient
1 8ML 0.9000
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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