Receptor
PDB id Resolution Class Description Source Keywords
2UZ1 1.65 Å EC: 4.1.2.38 1.65 ANGSTROM STRUCTURE OF BENZALDEHYDE LYASE COMPLEXED WITH 2-METHYL-2,4-PENTANEDIOL PSEUDOMONAS FLUORESCENS THIAMINE DIPHOSPHATE THIAMINE PYROPHOSPHATE LYASE BENZOIN FLAVOPROTEIN BENZALDEHYDE
Ref.: STRUCTURE OF THE THDP-DEPENDENT ENZYME BENZALDEHYDE LYASE REFINED TO 1.65 A RESOLUTION. ACTA CRYSTALLOGR.,SECT.F V. 63 546 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MPD B:1559;
B:1560;
C:1559;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
TPP A:1556;
B:1557;
C:1557;
D:1556;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
425.314 C12 H19 N4 O7 P2 S Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2UZ1 1.65 Å EC: 4.1.2.38 1.65 ANGSTROM STRUCTURE OF BENZALDEHYDE LYASE COMPLEXED WITH 2-METHYL-2,4-PENTANEDIOL PSEUDOMONAS FLUORESCENS THIAMINE DIPHOSPHATE THIAMINE PYROPHOSPHATE LYASE BENZOIN FLAVOPROTEIN BENZALDEHYDE
Ref.: STRUCTURE OF THE THDP-DEPENDENT ENZYME BENZALDEHYDE LYASE REFINED TO 1.65 A RESOLUTION. ACTA CRYSTALLOGR.,SECT.F V. 63 546 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2UZ1 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[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 2UZ1 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[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 2UZ1 - TPP C12 H19 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 : 2UZ1; Ligand: TPP; Similar sites found: 99
This union binding pocket(no: 1) in the query (biounit: 2uz1.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ITZ TPP 0.00007851 0.46186 1.24334
2 2YIC TPP 0.0007773 0.43349 1.42096
3 2X1L MET 0.03241 0.40373 1.52672
4 1QO8 FAD 0.01196 0.40127 1.59858
5 3LAD FAD 0.01173 0.40164 1.68067
6 1PS9 FAD 0.005159 0.41578 1.7762
7 2NVK FAD 0.005123 0.41591 1.84426
8 1ZK7 FAD 0.0145 0.40031 1.92719
9 4CNK FAD 0.009694 0.40422 2.04604
10 3AHC TPP 0.005637 0.40181 2.30906
11 1PVN MZP 0.004943 0.41456 2.39362
12 4IGH 1EA 0.00844 0.42219 2.41935
13 4IGH ORO 0.00844 0.42219 2.41935
14 4IGH FMN 0.00844 0.42219 2.41935
15 2C42 TPP 0.0000004467 0.56711 2.48668
16 2C42 PYR 0.0000004467 0.56711 2.48668
17 4UP3 FAD 0.006477 0.41064 2.54777
18 4M52 FAD 0.01154 0.40194 2.57511
19 1UUO ORO 0.01523 0.40479 2.68817
20 1UUO FMN 0.01523 0.40479 2.68817
21 4ORM 2V6 0.01252 0.41394 2.74314
22 4ORM FMN 0.01252 0.41394 2.74314
23 4ORM ORO 0.01252 0.41394 2.74314
24 1RP7 TZD 0.0004193 0.44254 2.84192
25 2Q0L FAD 0.0119 0.40045 2.84192
26 3ZNN 4WL 0.01875 0.40292 2.88184
27 3ZNN FAD 0.01875 0.40292 2.88184
28 3AI7 TPP 0.00001283 0.50064 3.01954
29 5ND5 TPP 0.00006555 0.4647 3.01954
30 2O1S TDP 0.00004968 0.43751 3.19716
31 1E1M FAD 0.0141 0.40626 3.26087
32 1E1M NAP 0.0141 0.40626 3.26087
33 1E6E FAD 0.007085 0.40489 3.26087
34 1Q9I TEO 0.01292 0.41004 3.3275
35 2R5N RP5 0.0001582 0.47041 3.37478
36 2R5N TPP 0.0001588 0.4689 3.37478
37 2R5N R5P 0.0002309 0.46227 3.37478
38 1D4D FAD 0.01191 0.40224 3.37478
39 1GTE FAD 0.01241 0.41282 3.5524
40 2V6O FAD 0.02227 0.40791 3.73002
41 1TKB N1T 0.0003522 0.45616 4.4405
42 5EXE 5SR 0.0000001479 0.58645 4.44444
43 2C7G ODP 0.01635 0.40416 4.60526
44 2OZL TPP 0.00001907 0.47479 4.69208
45 2GMH FAD 0.008518 0.40659 4.79574
46 2F5Z FAD 0.01372 0.4005 4.79574
47 1ZMD FAD 0.01326 0.40026 4.79574
48 1UMD TDP COI 0.00003257 0.48466 4.93827
49 5J60 FAD 0.00854 0.40559 5
50 1JNR FAD 0.03171 0.40143 5.33333
51 3CTY FAD 0.009842 0.40665 5.64263
52 1R9J TPP 0.00008966 0.45982 5.68384
53 1OLS TDP 0.001748 0.43858 5.75
54 2Q7V FAD 0.009747 0.40412 5.84615
55 3DVA TPW 0.00005622 0.47529 6.15385
56 5JCA FAD 0.00608 0.41372 7.173
57 5JCA NDP 0.0127 0.41302 7.173
58 3QFA FAD 0.01234 0.4007 7.28242
59 3EXH TPP 0.00002206 0.47267 7.8534
60 3ITJ FAD 0.01112 0.40771 7.98817
61 4KXV TDP DX5 0.002332 0.42713 7.9929
62 5ESO TDP 0.0000000248 0.62638 8.70337
63 5ESO ISC 0.0000000248 0.62638 8.70337
64 1QS0 TDP 0.0003856 0.42069 9.82801
65 3WDM ADN 0.007375 0.40079 9.96169
66 1W85 TDP 0.00002929 0.46654 10.2041
67 3RNM FAD 0.01268 0.40108 10.3448
68 3HWW AKG 0.0001189 0.4183 11.6906
69 2ZFZ ARG 0.04297 0.40495 12.6582
70 1V59 FAD 0.009426 0.40831 12.7615
71 4YSX FAD 0.008735 0.40518 14.3617
72 2X7J TPP 0.0000000133 0.61852 17.5844
73 5B48 TDN 0.00000001771 0.6236 19.0164
74 2VK4 TPP 0.0000000001551 0.69488 35.3464
75 2NXW TPP 0.00000000008253 0.72291 38.3659
76 1ZPD DPX 0.0000000002034 0.69903 38.7324
77 2VBF TPP 0.000000000133 0.70643 39.4316
78 1UPA TPP 0.0000000001059 0.70143 40.1396
79 2IHT TPP 0.0000000002741 0.68511 40.1396
80 3FSJ D7K 0.0000008018 0.5608 40.5303
81 2IHU TP9 0.0000000002661 0.70945 40.8377
82 1QPB TPP 0.0000000003671 0.68309 41.0302
83 1QPB PYM 0.0000000003671 0.68309 41.0302
84 3EYA TDP 0.000000000003814 0.75845 41.8944
85 4KGD FAD 0.00001694 0.54601 42.2735
86 4KGD TDP 0.00001623 0.54601 42.2735
87 1V5F FAD 0.000398 0.48101 43.1616
88 1YBH P22 0.00000001355 0.51491 43.5169
89 4RJK TPP 0.00000000001032 0.74787 43.7828
90 4RJK TDL 0.00000000002362 0.73945 43.7828
91 1OZH HE3 0.000000004294 0.69189 44.405
92 2C31 ADP 0.00000003077 0.66966 45.1155
93 2C31 TZD 0.00000003349 0.66904 45.1155
94 1T9D FAD 0.00000000004088 0.80831 45.6483
95 1T9D 1MM 0.00000000004331 0.80831 45.6483
96 1T9D P25 0.00000000004837 0.80499 45.6483
97 1T9D PYD 0.00000001859 0.52682 45.6483
98 1T9D P22 0.00000002027 0.48772 45.6483
99 2Q28 TPP 0.000002566 0.52825 46.0993
Pocket No.: 2; Query (leader) PDB : 2UZ1; 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: 2uz1.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2UZ1; Ligand: TPP; 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: 2uz1.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2UZ1; Ligand: TPP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2uz1.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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