Receptor
PDB id Resolution Class Description Source Keywords
4QYS 1.94 Å EC: 4.2.1.20 TRPB2 ENZYMES SULFOLOBUS SOLFATARICUS P2 ENZYME EVOLUTION FUNCTIONAL ANNOTATION TRYPTOPHAN SYNTHASE
Ref.: TRPB2 ENZYMES ARE O-PHOSPHO-L-SERINE DEPENDENT TRYP SYNTHASES BIOCHEMISTRY V. 53 6078 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PLR B:501;
Valid;
none;
submit data
233.158 C8 H12 N O5 P Cc1c(...
PLP SEP A:501;
Valid;
none;
submit data
412.184 n/a [P+](...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QYS 1.94 Å EC: 4.2.1.20 TRPB2 ENZYMES SULFOLOBUS SOLFATARICUS P2 ENZYME EVOLUTION FUNCTIONAL ANNOTATION TRYPTOPHAN SYNTHASE
Ref.: TRPB2 ENZYMES ARE O-PHOSPHO-L-SERINE DEPENDENT TRYP SYNTHASES BIOCHEMISTRY V. 53 6078 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4QYS - PLP SEP n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4QYS - PLP SEP n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4QYS - PLP SEP n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PLR; Similar ligands found: 55
No: Ligand ECFP6 Tc MDL keys Tc
1 PLR 1 1
2 PLP 0.58 0.895833
3 GT1 0.576923 0.846154
4 PXP 0.568627 0.843137
5 PZP 0.568627 0.86
6 P0P 0.557692 0.895833
7 PMP 0.557692 0.781818
8 PLP PMP 0.542373 0.754386
9 AN7 0.47541 0.86
10 EPC 0.47541 0.88
11 PLG 0.467742 0.704918
12 FOO 0.467742 0.796296
13 IN5 0.467742 0.803571
14 EXT 0.467742 0.781818
15 2BK 0.454545 0.745763
16 TLP 0.454545 0.745763
17 2BO 0.454545 0.745763
18 4LM 0.453125 0.8
19 0JO 0.453125 0.754386
20 P1T 0.446154 0.671875
21 PP3 0.446154 0.775862
22 PDD 0.446154 0.775862
23 MPM 0.446154 0.830189
24 PDA 0.446154 0.775862
25 PLA 0.441176 0.714286
26 PY5 0.441176 0.6875
27 KOU 0.439394 0.754386
28 33P 0.439394 0.758621
29 IK2 0.439394 0.671875
30 PLS 0.432836 0.704918
31 PMH 0.432836 0.605634
32 HCP 0.432836 0.754386
33 P3D 0.432836 0.716667
34 5PA 0.432836 0.671875
35 PDG 0.428571 0.68254
36 7XF 0.428571 0.68254
37 ILP 0.428571 0.721311
38 PGU 0.428571 0.68254
39 C6P 0.426471 0.704918
40 PPD 0.426471 0.704918
41 MP5 0.425926 0.678571
42 QLP 0.422535 0.641791
43 PY6 0.416667 0.692308
44 6DF 0.414286 0.862745
45 PL6 0.414286 0.767857
46 PXG 0.413333 0.704918
47 N5F 0.410959 0.671875
48 ORX 0.410959 0.671875
49 PFM 0.408451 0.754386
50 Z98 0.408451 0.704918
51 CBA 0.408451 0.68254
52 P89 0.407895 0.725806
53 PE1 0.405405 0.671875
54 PL2 0.402778 0.661538
55 PMG 0.402778 0.692308
Ligand no: 2; Ligand: PLP SEP; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 SEP PLP 1 1
2 PLP SEP 1 1
3 SER PLP 0.787879 0.962963
4 PLP CYS 0.776119 0.927273
5 ASP PLP 0.764706 0.962264
6 LEU PLP 0.753623 0.927273
7 GLU PLP 0.742857 0.927273
8 PLP SER 0.716418 0.925926
9 MET PLP 0.712329 0.85
10 PLP MET 0.712329 0.85
11 PLP 2TL 0.685714 0.944444
12 PLP TYR 0.684211 0.927273
13 PLP BH2 0.676056 0.944444
14 GLY PLP 0.614286 0.925926
15 PLP 0A0 0.558442 0.894737
16 PLP 2ML 0.556962 0.894737
17 PLP HSA 0.547619 0.803279
18 PLP ALO 0.532468 0.87931
19 PLP SUO 0.48913 0.809524
20 PLP 2KZ 0.4875 0.847458
21 CAN PLP 0.482353 0.796875
22 PLP PMP 0.467532 0.813559
23 TZA PLP 0.451613 0.836066
24 GAB PLP 0.433333 0.833333
25 GBC PLP 0.433333 0.833333
26 PPD 0.4 0.819672
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QYS; Ligand: PLR; Similar sites found: 57
This union binding pocket(no: 1) in the query (biounit: 4qys.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2YPI PGA 0.003438 0.42543 1.21457
2 4UP4 NAG 0.009065 0.41951 1.99501
3 4UP4 NDG 0.009065 0.41951 1.99501
4 4UP4 GAL NAG 0.01774 0.40448 1.99501
5 4JB1 NAP 0.04588 0.40552 2.05882
6 4JB1 FAD 0.04735 0.40552 2.05882
7 1D4D FAD 0.04143 0.40477 2.71493
8 5EYW PGA 0.002213 0.43961 2.81124
9 2CYC TYR 0.01321 0.40792 2.93333
10 2PS1 ORO 0.003343 0.43096 3.09735
11 1XPK HMG 0.01111 0.4195 3.35052
12 2UUU PL3 0.03218 0.41724 3.59589
13 2UUU FAD 0.03218 0.41724 3.59589
14 2JGV ADP 0.009724 0.40005 3.61991
15 1Q6O LG6 0.0109 0.4021 3.7037
16 3UWV 2PG 0.007001 0.41873 3.83142
17 4YMZ 13P 0.003007 0.41128 3.98406
18 2BES RES 0.009064 0.40145 4.06977
19 3B5J 12D 0.01054 0.41148 4.11523
20 1JI0 ATP 0.01132 0.40994 4.16667
21 3MMH SME 0.004338 0.4108 4.19162
22 2BTM PGA 0.002749 0.43507 4.36508
23 4LZJ 22H 0.02137 0.40012 4.62046
24 5KY3 GFB 0.01671 0.40383 4.78873
25 1DQX BMP 0.01541 0.40235 4.86891
26 4D9C PMP 0.00006009 0.52338 5.55556
27 2FXV 5GP 0.01535 0.40561 5.6701
28 2C6Q NDP 0.03074 0.41153 5.69801
29 1J0D 5PA 0.0002165 0.50014 5.8651
30 4KOT CE3 0.03994 0.40037 6.17284
31 1I1N SAH 0.01925 0.40643 6.19469
32 1IH7 GMP 0.009872 0.40822 6.33484
33 1WDK ACO 0.01374 0.40794 6.33484
34 2FHJ MFN 0.01125 0.40717 6.41892
35 3HRD MCN 0.03375 0.40115 6.9697
36 1OJ4 ANP 0.007711 0.41116 7.06714
37 2OFW ADX 0.03368 0.40417 7.21154
38 3TAO PGH 0.004912 0.40837 7.49064
39 3AB3 GDP 0.007614 0.41521 7.72358
40 1V7C HEY 0.00001156 0.56404 7.97721
41 5AOA PPI 0.002496 0.42354 8.04196
42 1QF9 ALF 0.0275 0.4067 8.24742
43 1QF9 C5P 0.0275 0.4067 8.24742
44 1QF9 ADP 0.0275 0.4067 8.24742
45 4Y2H 49K 0.01782 0.42021 8.52273
46 3PC3 P1T 0.00361 0.43243 8.59729
47 3VC3 C6P 0.01018 0.41725 8.72093
48 5DEP UD1 0.03193 0.40024 8.91473
49 3QF7 ANP 0.009531 0.42407 10
50 1LH0 PRP 0.02297 0.40744 10.3286
51 1XTT U5P 0.008396 0.40739 11.5741
52 1N62 MCN 0.03292 0.40371 13.8554
53 1D6S MET PLP 0.009529 0.41561 17.7019
54 1D6S PLP MET 0.01123 0.41059 17.7019
55 1JJ7 ADP 0.01684 0.41116 19.2308
56 5B3A 0JO 0.002882 0.43889 20.8226
57 4D9M 0JO 0.0004099 0.41363 21.1055
Pocket No.: 2; Query (leader) PDB : 4QYS; Ligand: PLP SEP; Similar sites found: 49
This union binding pocket(no: 2) in the query (biounit: 4qys.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2YPI PGA 0.004844 0.43585 1.21457
2 1F6D UDP 0.01461 0.41206 1.59574
3 2FN1 SAL 0.02945 0.40063 1.60183
4 4PFT MAB 0.01256 0.40759 1.80995
5 4YMJ 4EJ 0.01169 0.42707 1.97368
6 2R0D 4IP 0.004355 0.44296 2.30548
7 4WA2 SIA GAL NAG 0.02998 0.40426 2.48869
8 3R3V FAH 0.02711 0.40743 2.61438
9 2WPB ZZI 0.02791 0.4059 2.63158
10 5EYW PGA 0.003153 0.45007 2.81124
11 2PS1 ORO 0.008168 0.42908 3.09735
12 5HJQ I3P 0.01558 0.41901 3.19149
13 1MO9 KPC 0.02526 0.41071 3.61991
14 4XH0 ADP 0.02208 0.41234 3.72208
15 4M8D 23J 0.01945 0.40987 3.80228
16 5HVJ ANP 0.01392 0.42145 3.80952
17 4AVB CMP 0.01507 0.40749 3.9039
18 2BES RES 0.01289 0.41079 4.06977
19 1M5W DXP 0.02254 0.41079 4.11523
20 3B5J 12D 0.0272 0.40648 4.11523
21 1JI0 ATP 0.02154 0.41182 4.16667
22 5BU2 AMP 0.03667 0.40732 4.29864
23 4KTP BGC 0.0251 0.40989 4.52489
24 5JOX EDG 0.02224 0.40689 4.52489
25 3IP5 ALA 0.01722 0.41839 4.97738
26 4OQR 2UO 0.01904 0.40256 4.97738
27 4D9C PMP 0.00001065 0.50643 5.55556
28 1U59 STU 0.009774 0.4056 5.57491
29 3AB4 LYS 0.02363 0.40554 5.61798
30 3LXN MI1 0.007445 0.40427 5.66038
31 1J0D 5PA 0.00002649 0.4946 5.8651
32 4H4D 10E 0.01859 0.40306 5.88235
33 4AG5 ADP 0.03422 0.40293 6.12245
34 2AL2 PEP 0.01621 0.40595 6.19266
35 1B4U DHB 0.03388 0.40145 6.29139
36 1MFA GLA MMA ABE 0.03118 0.40473 6.29921
37 1IH7 GMP 0.02963 0.40049 6.33484
38 2X1L ADN 0.01724 0.41254 7.69231
39 1V7C HEY 0.0000008898 0.5564 7.97721
40 3PC3 P1T 0.0001589 0.44882 8.59729
41 5A5W GUO 0.01226 0.40051 8.69565
42 3VC3 C6P 0.001003 0.42914 8.72093
43 1WUW TSU 0.01733 0.41151 11.1111
44 1D6S MET PLP 0.0003131 0.44305 17.7019
45 1D6S PLP MET 0.0002957 0.43898 17.7019
46 5B3A 0JO 0.0002035 0.44723 20.8226
47 4D9M 0JO 0.000001782 0.54872 21.1055
48 5JAX 6J7 0.01284 0.40359 24.4444
49 4JBL MET 0.003272 0.45458 29.4985
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