Receptor
PDB id Resolution Class Description Source Keywords
1a5s 2.3 Å EC: 4.2.1.20 CRYSTAL STRUCTURE OF WILD-TYPE TRYPTOPHAN SYNTHASE COMPLEXED FLUOROINDOLE PROPANOL PHOSPHATE AND L-SER BOUND AS AMINO ACT HE BETA SITE SALMONELLA TYPHIMURIUM LYASE CARBON-OXYGEN LYASE TRYPTOPHAN BIOSYNTHESIS PYRIDOXPHOSPHATE COMPLEX (LYASE-INHIBITOR) COMPLEX (LYASE-INHIBICOMPLEX
Ref.: LOOP CLOSURE AND INTERSUBUNIT COMMUNICATION IN TRYP SYNTHASE. BIOCHEMISTRY V. 37 5394 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FIP A:270;
Valid;
none;
Kd = 0.35 uM
273.197 C11 H13 F N O4 P c1cc2...
NA B:2000;
Part of Protein;
none;
submit data
22.99 Na [Na+]
PLP SER B:901;
Valid;
none;
submit data
318.222 n/a P(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1CX9 2.3 Å EC: 4.2.1.20 CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYN THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-AMINOPHENYLTHIB UTYLPHOSPHONIC ACID SALMONELLA TYPHIMURIUM 8-FOLD ALPHA-BETA BARREL ENZYME-INHIBITOR COMPLEX LYASE
Ref.: CRYSTALLOGRAPHIC STUDIES OF PHOSPHONATE-BASED ALPHA TRANSITION-STATE ANALOGUES COMPLEXED TO TRYPTOPHAN BIOCHEMISTRY V. 38 12665 1999
Members (48)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1TJP - HPF C9 H14 N O7 P c1ccc(c(c1....
2 1QOQ - IGP C11 H14 N O6 P c1ccc2c(c1....
3 4Y6G - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
4 1K8Y - 13P C3 H7 O6 P C(C(=O)COP....
5 2CLM - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
6 2TYS - PLT C19 H20 N3 O7 P Cc1c(c(c(c....
7 1KFC - IPL C11 H14 N O4 P c1ccc2c(c1....
8 1C8V ic50 = 472 nM HE1 C10 H13 O4 P S c1ccc(c(c1....
9 4KKX - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
10 2CLL - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
11 3CEP - G3P IDM n/a n/a
12 2TRS - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
13 1KFJ - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
14 4HPX - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
15 1A5S Kd = 0.35 uM FIP C11 H13 F N O4 P c1cc2c(cc1....
16 2CLI Kd = 50 uM F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
17 5BW6 - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
18 3PR2 - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
19 1K8Z - IAG C12 H12 N2 O3 c1ccc2c(c1....
20 1CW2 ic50 = 715 nM HSP C10 H15 O5 P S c1ccc(c(c1....
21 1KFE - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
22 2J9X - G3P C3 H9 O6 P C([C@H](CO....
23 1BEU - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
24 4HT3 - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
25 2CLK Kd = 164 uM G3H C3 H7 O6 P C([C@H](C=....
26 1A50 Kd = 0.35 uM FIP C11 H13 F N O4 P c1cc2c(cc1....
27 2CLH Kd = 87.6 uM F19 C12 H14 N O6 P S c1ccc2cc(c....
28 1C29 ic50 = 472 nM HE1 C10 H13 O4 P S c1ccc(c(c1....
29 1QOP - IPL C11 H14 N O4 P c1ccc2c(c1....
30 1K7E - IAG C12 H12 N2 O3 c1ccc2c(c1....
31 1FUY - FIP C11 H13 F N O4 P c1cc2c(cc1....
32 1A5B - IGP C11 H14 N O6 P c1ccc2c(c1....
33 2J9Y - FOO C11 H13 N2 O7 P Cc1c(c(c(c....
34 4ZQC - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
35 1KFB - IGP C11 H14 N O6 P c1ccc2c(c1....
36 2CLE Kd = 280 uM F6F C10 H11 F3 N O6 P c1cc(ccc1C....
37 1CX9 ic50 = 178 nM NHP C10 H16 N O3 P S c1ccc(c(c1....
38 2CLO - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
39 1WBJ Kd = 0.31 mM G3P C3 H9 O6 P C([C@H](CO....
40 1K3U - IAD C14 H14 N2 O5 c1ccc2c(c1....
41 2CLF Kd = 280 uM F6F C10 H11 F3 N O6 P c1cc(ccc1C....
42 4HN4 - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
43 1UBS - SER PLP n/a n/a
44 1K7F - IAV C15 H18 N2 O3 CC(C)[C@@H....
45 2TSY - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
46 4HPJ - 1D0 C17 H20 N3 O8 P Cc1c(c(c(c....
47 1C9D ic50 = 499 nM HF1 C10 H12 F O4 P S c1cc(c(cc1....
48 4WX2 - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
70% Homology Family (50)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1TJP - HPF C9 H14 N O7 P c1ccc(c(c1....
2 1QOQ - IGP C11 H14 N O6 P c1ccc2c(c1....
3 4Y6G - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
4 1K8Y - 13P C3 H7 O6 P C(C(=O)COP....
5 2CLM - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
6 2TYS - PLT C19 H20 N3 O7 P Cc1c(c(c(c....
7 1KFC - IPL C11 H14 N O4 P c1ccc2c(c1....
8 1C8V ic50 = 472 nM HE1 C10 H13 O4 P S c1ccc(c(c1....
9 4KKX - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
10 2CLL - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
11 3CEP - G3P IDM n/a n/a
12 2TRS - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
13 1KFJ - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
14 4HPX - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
15 1A5S Kd = 0.35 uM FIP C11 H13 F N O4 P c1cc2c(cc1....
16 2CLI Kd = 50 uM F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
17 5BW6 - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
18 3PR2 - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
19 1K8Z - IAG C12 H12 N2 O3 c1ccc2c(c1....
20 1CW2 ic50 = 715 nM HSP C10 H15 O5 P S c1ccc(c(c1....
21 1KFE - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
22 2J9X - G3P C3 H9 O6 P C([C@H](CO....
23 1BEU - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
24 4HT3 - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
25 2CLK Kd = 164 uM G3H C3 H7 O6 P C([C@H](C=....
26 1A50 Kd = 0.35 uM FIP C11 H13 F N O4 P c1cc2c(cc1....
27 2CLH Kd = 87.6 uM F19 C12 H14 N O6 P S c1ccc2cc(c....
28 1C29 ic50 = 472 nM HE1 C10 H13 O4 P S c1ccc(c(c1....
29 1QOP - IPL C11 H14 N O4 P c1ccc2c(c1....
30 1K7E - IAG C12 H12 N2 O3 c1ccc2c(c1....
31 1FUY - FIP C11 H13 F N O4 P c1cc2c(cc1....
32 1A5B - IGP C11 H14 N O6 P c1ccc2c(c1....
33 2J9Y - FOO C11 H13 N2 O7 P Cc1c(c(c(c....
34 4ZQC - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
35 1KFB - IGP C11 H14 N O6 P c1ccc2c(c1....
36 2CLE Kd = 280 uM F6F C10 H11 F3 N O6 P c1cc(ccc1C....
37 1CX9 ic50 = 178 nM NHP C10 H16 N O3 P S c1ccc(c(c1....
38 2CLO - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
39 1WBJ Kd = 0.31 mM G3P C3 H9 O6 P C([C@H](CO....
40 1K3U - IAD C14 H14 N2 O5 c1ccc2c(c1....
41 2CLF Kd = 280 uM F6F C10 H11 F3 N O6 P c1cc(ccc1C....
42 4HN4 - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
43 1UBS - SER PLP n/a n/a
44 1K7F - IAV C15 H18 N2 O3 CC(C)[C@@H....
45 2TSY - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
46 4HPJ - 1D0 C17 H20 N3 O8 P Cc1c(c(c(c....
47 1C9D ic50 = 499 nM HF1 C10 H12 F O4 P S c1cc(c(cc1....
48 4WX2 - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
49 6AM8 - TRP C11 H12 N2 O2 c1ccc2c(c1....
50 6CUZ - FEV C13 H17 N2 O7 P CC/C=C(C(=....
50% Homology Family (56)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1TJP - HPF C9 H14 N O7 P c1ccc(c(c1....
2 1QOQ - IGP C11 H14 N O6 P c1ccc2c(c1....
3 4Y6G - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
4 1K8Y - 13P C3 H7 O6 P C(C(=O)COP....
5 2CLM - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
6 2TYS - PLT C19 H20 N3 O7 P Cc1c(c(c(c....
7 1KFC - IPL C11 H14 N O4 P c1ccc2c(c1....
8 1C8V ic50 = 472 nM HE1 C10 H13 O4 P S c1ccc(c(c1....
9 4KKX - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
10 2CLL - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
11 3CEP - G3P IDM n/a n/a
12 2TRS - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
13 1KFJ - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
14 4HPX - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
15 1A5S Kd = 0.35 uM FIP C11 H13 F N O4 P c1cc2c(cc1....
16 2CLI Kd = 50 uM F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
17 5BW6 - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
18 3PR2 - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
19 1K8Z - IAG C12 H12 N2 O3 c1ccc2c(c1....
20 1CW2 ic50 = 715 nM HSP C10 H15 O5 P S c1ccc(c(c1....
21 1KFE - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
22 2J9X - G3P C3 H9 O6 P C([C@H](CO....
23 1BEU - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
24 4HT3 - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
25 2CLK Kd = 164 uM G3H C3 H7 O6 P C([C@H](C=....
26 1A50 Kd = 0.35 uM FIP C11 H13 F N O4 P c1cc2c(cc1....
27 2CLH Kd = 87.6 uM F19 C12 H14 N O6 P S c1ccc2cc(c....
28 1C29 ic50 = 472 nM HE1 C10 H13 O4 P S c1ccc(c(c1....
29 1QOP - IPL C11 H14 N O4 P c1ccc2c(c1....
30 1K7E - IAG C12 H12 N2 O3 c1ccc2c(c1....
31 1FUY - FIP C11 H13 F N O4 P c1cc2c(cc1....
32 1A5B - IGP C11 H14 N O6 P c1ccc2c(c1....
33 2J9Y - FOO C11 H13 N2 O7 P Cc1c(c(c(c....
34 4ZQC - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
35 1KFB - IGP C11 H14 N O6 P c1ccc2c(c1....
36 2CLE Kd = 280 uM F6F C10 H11 F3 N O6 P c1cc(ccc1C....
37 1CX9 ic50 = 178 nM NHP C10 H16 N O3 P S c1ccc(c(c1....
38 2CLO - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
39 1WBJ Kd = 0.31 mM G3P C3 H9 O6 P C([C@H](CO....
40 1K3U - IAD C14 H14 N2 O5 c1ccc2c(c1....
41 2CLF Kd = 280 uM F6F C10 H11 F3 N O6 P c1cc(ccc1C....
42 4HN4 - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
43 1UBS - SER PLP n/a n/a
44 1K7F - IAV C15 H18 N2 O3 CC(C)[C@@H....
45 2TSY - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
46 4HPJ - 1D0 C17 H20 N3 O8 P Cc1c(c(c(c....
47 1C9D ic50 = 499 nM HF1 C10 H12 F O4 P S c1cc(c(cc1....
48 4WX2 - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
49 6AM8 - TRP C11 H12 N2 O2 c1ccc2c(c1....
50 6CUZ - FEV C13 H17 N2 O7 P CC/C=C(C(=....
51 5TCJ - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
52 5TCI Kd = 132 nM 79V C17 H15 F N2 O c1ccc(c(c1....
53 5TCH - MLI C3 H2 O4 C(C(=O)[O-....
54 6USA - PZJ C14 H19 Cl N2 O3 S c1ccc(c(c1....
55 6U6C - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
56 5TCG - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FIP; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FIP 1 1
2 IPL 0.590164 0.911111
Ligand no: 2; Ligand: PLP SER; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 PLP SER 1 1
2 PLP 2TL 0.757576 0.949153
3 PLP CYS 0.742424 0.901639
4 LEU PLP 0.735294 0.918033
5 PLP BH2 0.720588 0.916667
6 SEP PLP 0.720588 0.916667
7 GLU PLP 0.690141 0.887097
8 TYR PLP 0.644737 0.901639
9 PLP 2ML 0.621622 0.919355
10 PLP 0A0 0.60274 0.919355
11 PLP PMP 0.5625 0.912281
12 ASP PLP 0.56 0.847458
13 PLP HSA 0.555556 0.80303
14 PLP 2KZ 0.533333 0.9
15 CAN PLP 0.518519 0.833333
16 ACZ PLP 0.455556 0.859375
17 GAB PLP 0.453488 0.885246
18 PLP ALO 0.444444 0.8
19 PMP 0.434783 0.864407
20 SER PLP 0.432099 0.786885
21 PLP 999 0.421687 0.770492
22 PXP 0.42029 0.766667
23 PPD 0.419753 0.84127
24 GLY PLP 0.417722 0.783333
25 PDA 0.417722 0.916667
26 PP3 0.417722 0.916667
27 PDD 0.417722 0.916667
28 IN5 0.415584 0.883333
29 OJQ 0.414634 0.684211
30 PMP HSA 0.411111 0.746269
31 GT1 0.408451 0.714286
32 2BO 0.407407 0.885246
33 2BK 0.407407 0.885246
34 TLP 0.407407 0.885246
Similar Ligands (3D)
Ligand no: 1; Ligand: FIP; Similar ligands found: 114
No: Ligand Similarity coefficient
1 F1V 0.9460
2 HWH 0.9301
3 HAN 0.9271
4 KWK 0.9256
5 IGP 0.9248
6 IAG 0.9245
7 G3P IDM 0.9227
8 D8I 0.9195
9 5HG 0.9185
10 ASE 0.9184
11 9PP 0.9180
12 IJ4 0.9157
13 L12 0.9136
14 5V0 0.9121
15 7HV 0.9075
16 M62 0.9063
17 5ER 0.9047
18 3IB 0.9035
19 Q5M 0.9027
20 2DT 0.9013
21 4YF 0.9008
22 LLG 0.9002
23 0V7 0.9001
24 1A6 0.8997
25 JXQ 0.8986
26 ML1 0.8980
27 SNP 0.8968
28 9D9 0.8948
29 AC2 0.8943
30 PNX 0.8941
31 QUB 0.8939
32 ML2 0.8936
33 HPF 0.8924
34 IJ1 0.8920
35 8BD 0.8918
36 JYN 0.8914
37 ZIP 0.8912
38 108 0.8906
39 3NM 0.8905
40 HA1 0.8901
41 X2L 0.8896
42 5V3 0.8894
43 0V8 0.8889
44 JXB 0.8880
45 JKK 0.8875
46 6NJ 0.8852
47 HE1 0.8848
48 41L 0.8847
49 R4E 0.8845
50 JYE 0.8842
51 0RU 0.8842
52 JCQ 0.8841
53 43O 0.8840
54 9RK 0.8839
55 EXG 0.8839
56 00G 0.8836
57 RB7 0.8835
58 AX8 0.8831
59 QDR 0.8829
60 NAR 0.8824
61 ZEA 0.8815
62 BHB 0.8810
63 BXS 0.8809
64 EMU 0.8808
65 0NH 0.8807
66 F91 0.8805
67 4TX 0.8798
68 HF1 0.8798
69 M1D 0.8790
70 1Q2 0.8775
71 4YE 0.8773
72 HPK 0.8771
73 EBB 0.8769
74 5QT 0.8767
75 TMP 0.8763
76 8WW 0.8745
77 IM4 0.8733
78 3TI 0.8732
79 WA2 0.8731
80 3M8 0.8729
81 0QV 0.8727
82 NKI 0.8717
83 JYQ 0.8714
84 JWW 0.8714
85 I22 0.8712
86 GN5 0.8711
87 SCE 0.8707
88 BTQ 0.8706
89 ALJ 0.8704
90 QTS 0.8699
91 1UA 0.8692
92 UN4 0.8691
93 D4O 0.8685
94 QEI 0.8669
95 JYW 0.8669
96 GZT 0.8664
97 D4X 0.8663
98 CMG 0.8658
99 XJ2 0.8654
100 PE2 0.8652
101 6U5 0.8648
102 C0V 0.8646
103 SYJ 0.8634
104 PV1 0.8627
105 0QX 0.8620
106 5EZ 0.8620
107 GG8 0.8593
108 BFS 0.8584
109 1Q1 0.8579
110 IAV 0.8579
111 NFZ 0.8577
112 NW1 0.8569
113 AEY 0.8558
114 IAD 0.8517
Ligand no: 2; Ligand: PLP SER; Similar ligands found: 43
No: Ligand Similarity coefficient
1 PLS 0.9903
2 0JO 0.9777
3 P1T 0.9742
4 PLG 0.9624
5 FOO 0.9602
6 C6P 0.9579
7 EVM 0.9563
8 KOU 0.9541
9 L7N 0.9509
10 DCS 0.9465
11 CKT 0.9392
12 PLI 0.9382
13 F0G 0.9353
14 PMH 0.9353
15 PLP GLY 0.9340
16 5PA 0.9330
17 7TS 0.9324
18 MET PLP 0.9201
19 EPC 0.9161
20 MPM 0.9156
21 LCS 0.9132
22 IK2 0.9129
23 PLP AOA 0.9129
24 PLP MET 0.9110
25 4LM 0.9087
26 PM9 0.9071
27 AN7 0.9069
28 FEV 0.9030
29 7XF 0.8983
30 PLA 0.8945
31 HCP 0.8906
32 KET 0.8896
33 PY5 0.8848
34 3QP 0.8768
35 ILP 0.8721
36 PGU 0.8719
37 8JF 0.8695
38 PPE 0.8693
39 07U 0.8667
40 FEJ 0.8605
41 3LM 0.8595
42 PY6 0.8546
43 855 0.8539
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1CX9; Ligand: NHP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1cx9.bio1) has 74 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1CX9; Ligand: NHP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1cx9.bio1) has 74 residues
No: Leader PDB Ligand Sequence Similarity
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