Receptor
PDB id Resolution Class Description Source Keywords
5HJE 1.4 Å EC: 2.2.1.1 CRYSTAL STRUCTURE OF TRANSKETOLASE COMPLEX WITH SEDOHEPTULOS PHOAPHATE FROM PICHIA STIPITIS SCHEFFERSOMYCES STIPITIS CBS 6054 TRANSKETOLASE TRANSFERASE
Ref.: STRUCTURAL AND BIOCHEMICAL INTERROGATION ON TRANSKE FROM PICHIA STIPITIS FOR NEW FUNCTIONALITY PROTEIN ENG. DES. SEL. 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:702;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
TPP A:701;
Valid;
none;
submit data
425.314 C12 H19 N4 O7 P2 S Cc1c(...
I22 A:703;
Valid;
none;
submit data
290.162 C7 H15 O10 P C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5I5E 1.62 Å EC: 2.2.1.1 CRYSTAL STRUCTURE OF TRANSKETOLASE MUTANTS-H66/261C COMPLEX XYLULOSE-5-PHOAPHATE FROM PICHIA STIPITIS SCHEFFERSOMYCES STIPITIS CBS 6054 TRANSKETOLASE XYLULOSE-5-PHOSPHATE TRANSFERASE
Ref.: STRUCTURAL AND BIOCHEMICAL INTERROGATION ON TRANSKE FROM PICHIA STIPITIS FOR NEW FUNCTIONALITY PROTEIN ENG. DES. SEL. 2016
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5HYV - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 5I5E - 5SP C5 H11 O8 P C([C@H]([C....
3 5I51 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
4 5HJE - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1NGS - E4P C4 H9 O7 P C([C@H]([C....
2 1TKB Ki = 0.8 uM N1T C13 H19 N3 O7 P2 S Cc1ccc(c(n....
3 1TRK - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
4 1GPU - THD C14 H22 N4 O9 P2 S Cc1ncc(c(n....
5 5HYV - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
6 5I5E - 5SP C5 H11 O8 P C([C@H]([C....
7 5I51 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
8 5HJE - 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
Ligand no: 2; Ligand: I22; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 I22 1 1
2 F6R 0.74359 1
3 TG6 0.74359 1
4 LG6 0.658537 0.916667
5 6PG 0.658537 0.916667
6 M2P 0.611111 0.942857
7 HMS 0.609756 0.972222
8 5RP 0.609756 0.972222
9 5SP 0.609756 0.972222
10 2FP 0.555556 0.971429
11 P6F 0.555556 0.971429
12 P6T 0.555556 0.971429
13 S6P 0.536585 0.942857
14 PA5 0.534884 0.916667
15 R10 0.534884 0.916667
16 KD0 0.510638 0.916667
17 PAN 0.489362 0.6875
18 M6R 0.488889 0.767442
19 G6Q 0.488889 0.942857
20 AGP 0.488889 0.767442
21 LXP 0.47619 0.916667
22 DX5 0.47619 0.916667
23 LX1 0.47619 0.837838
24 A5P 0.47619 0.916667
25 DEZ 0.465116 0.916667
26 DER 0.465116 0.916667
27 LRY 0.461538 0.733333
28 52L 0.46 0.702128
29 H4P 0.46 0.790698
30 RUB 0.456522 0.916667
31 XBP 0.456522 0.916667
32 DXP 0.454545 0.837838
33 TX4 0.444444 0.645833
34 DG6 0.444444 0.891892
35 R52 0.444444 0.942857
36 R5P 0.444444 0.942857
37 1NT 0.444444 0.916667
38 HG3 0.435897 0.805556
39 RES 0.425532 0.6875
40 4TP 0.413043 0.767442
41 SOL 0.404762 0.628571
42 SDD 0.404762 0.628571
43 PSJ 0.404762 0.628571
44 LPK 0.404762 0.628571
45 FUD 0.404762 0.628571
46 TAG 0.404762 0.628571
47 PAI 0.4 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5I5E; Ligand: 5SP; 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: 5i5e.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5I5E; 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: 5i5e.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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