Receptor
PDB id Resolution Class Description Source Keywords
2CHT 2.2 Å EC: 5.4.99.5 CRYSTAL STRUCTURES OF THE MONOFUNCTIONAL CHORISMATE MUTASE FROM BACILLUS SUBTILIS AND ITS COMPLEX WITH A TRANSITION S TATE ANALOG BACILLUS SUBTILIS ISOMERASE
Ref.: CRYSTAL STRUCTURES OF THE MONOFUNCTIONAL CHORISMATE MUTASE FROM BACILLUS SUBTILIS AND ITS COMPLEX WITH A TRANSITION STATE ANALOG. PROC.NATL.ACAD.SCI.USA V. 90 8600 1993
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TSA A:203;
B:201;
C:202;
D:206;
E:204;
F:205;
G:209;
H:207;
I:208;
J:212;
K:210;
L:211;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
Ki = 3 uM
228.199 C10 H12 O6 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CHT 2.2 Å EC: 5.4.99.5 CRYSTAL STRUCTURES OF THE MONOFUNCTIONAL CHORISMATE MUTASE FROM BACILLUS SUBTILIS AND ITS COMPLEX WITH A TRANSITION S TATE ANALOG BACILLUS SUBTILIS ISOMERASE
Ref.: CRYSTAL STRUCTURES OF THE MONOFUNCTIONAL CHORISMATE MUTASE FROM BACILLUS SUBTILIS AND ITS COMPLEX WITH A TRANSITION STATE ANALOG. PROC.NATL.ACAD.SCI.USA V. 90 8600 1993
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3ZP4 - TSA C10 H12 O6 C1[C@@H]2[....
2 1COM - PRE C10 H10 O6 C1=CC(C=CC....
3 3ZP7 - ISJ C10 H10 O6 C=C(C(=O)O....
4 2CHT Ki = 3 uM TSA C10 H12 O6 C1[C@@H]2[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3ZP4 - TSA C10 H12 O6 C1[C@@H]2[....
2 1COM - PRE C10 H10 O6 C1=CC(C=CC....
3 3ZP7 - ISJ C10 H10 O6 C=C(C(=O)O....
4 2CHT Ki = 3 uM TSA C10 H12 O6 C1[C@@H]2[....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3ZP4 - TSA C10 H12 O6 C1[C@@H]2[....
2 1COM - PRE C10 H10 O6 C1=CC(C=CC....
3 3ZP7 - ISJ C10 H10 O6 C=C(C(=O)O....
4 2CHT Ki = 3 uM TSA C10 H12 O6 C1[C@@H]2[....
5 1UFY - MLI C3 H2 O4 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TSA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 TSA 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CHT; Ligand: TSA; Similar sites found: 35
This union binding pocket(no: 1) in the query (biounit: 2cht.bio5) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4JE7 BB2 0.008955 0.42335 None
2 3F9W SAH 0.01816 0.41424 None
3 4KVX ACO 0.02496 0.40985 None
4 4WB6 ATP 0.03425 0.40256 None
5 4DR9 BB2 0.01882 0.4031 2.3622
6 1YKJ PHB 0.04647 0.42428 3.93701
7 1YKJ FAD 0.04647 0.42428 3.93701
8 5K2M ADP 0.01136 0.42486 4.72441
9 4PYW ACE THR THR ALA ILE NH2 0.02332 0.40856 4.72441
10 5BYZ 4WE 0.03474 0.40721 4.72441
11 4V24 GYR 0.02505 0.40837 5.51181
12 2FQX GMP 0.01713 0.40517 5.51181
13 1O97 FAD 0.04318 0.42246 6.29921
14 1O97 AMP 0.04318 0.42246 6.29921
15 1DJN FMN 0.02398 0.40792 6.29921
16 1TKB N1T 0.03297 0.41283 7.08661
17 2NYR SVR 0.02528 0.4109 7.87402
18 3SXN COA 0.02406 0.40476 8.66142
19 1VPD TLA 0.01525 0.40392 8.66142
20 5XDT MB3 0.02649 0.41695 9.44882
21 4BMO FMN 0.02063 0.41421 9.44882
22 5EXE 5SR 0.04157 0.403 9.44882
23 5L0U 660 0.01837 0.41687 11.0236
24 5L0S UDP 0.0193 0.40805 11.0236
25 3KC1 2T6 0.01823 0.40758 11.0236
26 3B6R CRN 0.003981 0.44057 11.811
27 1GR0 NAD 0.04992 0.40295 11.811
28 5K04 COA 0.01806 0.41282 13.3858
29 4RDN 6MD 0.005045 0.4109 13.3858
30 2PHN GDP 0.0235 0.40838 14.9606
31 2YAB AMP 0.02023 0.40526 14.9606
32 3BIY 01K 0.01018 0.42734 15.748
33 2ZCQ B65 0.03221 0.42085 16.5354
34 5M5G SAH 0.02114 0.40428 23.622
35 5VA6 SAH 0.01972 0.40005 27.7778
Pocket No.: 2; Query (leader) PDB : 2CHT; Ligand: TSA; 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: 2cht.bio5) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2CHT; Ligand: TSA; 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: 2cht.bio5) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2CHT; Ligand: TSA; Similar sites found: 21
This union binding pocket(no: 4) in the query (biounit: 2cht.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CNE SAH 0.01486 0.41212 None
2 4P5E N6P 0.0199 0.40903 None
3 2IMF GSH 0.02492 0.40849 None
4 5VAH SAH 0.0172 0.40304 None
5 3MMH SME 0.008157 0.41462 1.5748
6 3N71 SFG 0.006859 0.41833 2.3622
7 2R3A SAM 0.02147 0.40211 2.3622
8 5HQ8 SAH 0.01913 0.40071 2.3622
9 5B4B LP5 0.04078 0.40228 3.14961
10 1KPH SAH 0.0262 0.4044 3.93701
11 1HG4 LPP 0.03828 0.4013 5.51181
12 4P6X HCY 0.04337 0.40423 6.29921
13 1Z3C SA8 0.04529 0.40099 6.29921
14 4M73 M72 0.03785 0.41251 7.08661
15 1Q9I TEO 0.0377 0.4265 7.87402
16 4PNE SAH 0.01753 0.41504 7.87402
17 2QTZ NAP 0.03852 0.41014 7.87402
18 1YP4 ADP 0.01709 0.40716 7.87402
19 2QTZ FAD 0.01819 0.40578 7.87402
20 4KRI SAH 0.02427 0.40456 9.44882
21 1V2X SAM 0.006612 0.43193 19.0722
Pocket No.: 5; Query (leader) PDB : 2CHT; Ligand: TSA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2cht.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2CHT; Ligand: TSA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2cht.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2CHT; Ligand: TSA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2cht.bio4) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2CHT; Ligand: TSA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2cht.bio4) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2CHT; Ligand: TSA; Similar sites found: 9
This union binding pocket(no: 9) in the query (biounit: 2cht.bio4) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1RQ2 CIT 0.01852 0.41224 3.14961
2 3OH3 UAD 0.03327 0.40323 3.14961
3 5LKT BCO 0.01507 0.41847 5.51181
4 2C42 PYR 0.04256 0.40245 5.51181
5 2C42 TPP 0.04256 0.40245 5.51181
6 1O94 AMP 0.01998 0.40553 6.29921
7 1R6D NAD 0.04431 0.4205 7.08661
8 4CYI ATP 0.02689 0.40225 22.8346
9 4U7W NDP 0.02751 0.41023 24.4094
Pocket No.: 10; Query (leader) PDB : 2CHT; Ligand: TSA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 2cht.bio4) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 2CHT; Ligand: TSA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 2cht.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 2CHT; Ligand: TSA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 2cht.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 2CHT; Ligand: TSA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 2cht.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 2CHT; Ligand: TSA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 2cht.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 2CHT; Ligand: TSA; Similar sites found: 9
This union binding pocket(no: 15) in the query (biounit: 2cht.bio3) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4HMT NNV 0.01159 0.4288 None
2 4HMT FMN 0.01089 0.4288 None
3 3S5Y DGJ 0.01295 0.40703 None
4 2WET FAD 0.02804 0.42334 3.14961
5 4BJ8 BTN 0.01483 0.40834 3.1746
6 3L9W AMP 0.04755 0.40096 3.93701
7 5JKG 6LF 0.04951 0.4051 5.51181
8 4EUE NAI 0.03273 0.41088 8.66142
9 5E72 SAM 0.02337 0.40699 10.2362
Pocket No.: 16; Query (leader) PDB : 2CHT; Ligand: TSA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 2cht.bio3) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 17; Query (leader) PDB : 2CHT; Ligand: TSA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 17) in the query (biounit: 2cht.bio3) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 18; Query (leader) PDB : 2CHT; Ligand: TSA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 18) in the query (biounit: 2cht.bio3) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback