Receptor
PDB id Resolution Class Description Source Keywords
5TCI 2.45 Å EC: 4.2.1.20 CRYSTAL STRUCTURE OF TRYPTOPHAN SYNTHASE FROM M. TUBERCULOSI BRD4592-BOUND FORM MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) PLP HETEROTETRAMER AMINO ACID BIOSYNTHESIS SUBSTRATE CHANALLOSTERY STRUCTURAL GENOMICS CENTER FOR STRUCTURAL GENOMINFECTIOUS DISEASES CSGID LYASE
Ref.: A SMALL-MOLECULE ALLOSTERIC INHIBITOR OF MYCOBACTER TUBERCULOSIS TRYPTOPHAN SYNTHASE. NAT. CHEM. BIOL. V. 13 943 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MLI A:301;
E:301;
G:301;
C:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
102.046 C3 H2 O4 C(C(=...
FMT A:302;
G:302;
D:503;
F:502;
F:503;
G:303;
C:302;
H:503;
B:504;
B:503;
D:502;
B:502;
H:502;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
79V F:501;
D:501;
H:501;
B:501;
Valid;
Valid;
Valid;
Valid;
none;
none;
Atoms found MORE than expected: % Diff = 2;
none;
ic50 = 22.6 nM
282.312 C17 H15 F N2 O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TCI 2.45 Å EC: 4.2.1.20 CRYSTAL STRUCTURE OF TRYPTOPHAN SYNTHASE FROM M. TUBERCULOSI BRD4592-BOUND FORM MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) PLP HETEROTETRAMER AMINO ACID BIOSYNTHESIS SUBSTRATE CHANALLOSTERY STRUCTURAL GENOMICS CENTER FOR STRUCTURAL GENOMINFECTIOUS DISEASES CSGID LYASE
Ref.: A SMALL-MOLECULE ALLOSTERIC INHIBITOR OF MYCOBACTER TUBERCULOSIS TRYPTOPHAN SYNTHASE. NAT. CHEM. BIOL. V. 13 943 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5TCJ - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
2 5TCI ic50 = 22.6 nM 79V C17 H15 F N2 O c1ccc(c(c1....
3 5TCH - MLI C3 H2 O4 C(C(=O)[O-....
4 5TCG - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5TCJ - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
2 5TCI ic50 = 22.6 nM 79V C17 H15 F N2 O c1ccc(c(c1....
3 5TCH - MLI C3 H2 O4 C(C(=O)[O-....
4 5TCG - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5TCJ - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
2 5TCI ic50 = 22.6 nM 79V C17 H15 F N2 O c1ccc(c(c1....
3 5TCH - MLI C3 H2 O4 C(C(=O)[O-....
4 5TCG - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLI; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MLI 1 1
2 OAA 0.5 0.666667
3 SIN 0.5 0.785714
4 OXL 0.416667 0.642857
Ligand no: 2; Ligand: 79V; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 79V 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TCI; Ligand: 79V; 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: 5tci.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5TCI; Ligand: MLI; 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: 5tci.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5TCI; Ligand: MLI; Similar sites found: 141
This union binding pocket(no: 3) in the query (biounit: 5tci.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2X68 CTE 0.0114 0.41122 1.81159
2 4Q9N NAI 0.0343 0.40563 2.17391
3 4JWH SAH 0.01414 0.42353 2.23642
4 3MJY FMN 0.0001129 0.55142 2.53623
5 3MJY IJZ 0.0001129 0.55142 2.53623
6 5KJW 53C 0.01072 0.40485 2.53623
7 1OS1 ATP 0.03417 0.40379 2.53623
8 2YPI PGA 0.0007916 0.40608 2.83401
9 3A7R LAQ 0.005489 0.46184 2.89855
10 4RZ3 ADP 0.008772 0.42403 2.89855
11 3KRU FMN 0.00399 0.46182 2.91545
12 5GJO PLP 0.001949 0.45599 3.04569
13 5C5H 4YB 0.005146 0.45224 3.26087
14 2JGV ADP 0.008922 0.41812 3.26087
15 1GPM AMP 0.008652 0.40827 3.26087
16 3AB1 FAD 0.02282 0.43097 3.33333
17 1QK3 5GP 0.02442 0.406 3.43348
18 3FWY ADP 0.01224 0.41794 3.50318
19 4CW5 FMN 0.0009427 0.47019 3.62319
20 4XP7 FNR 0.008359 0.42809 3.62319
21 3D3W NAP 0.02966 0.40867 3.68852
22 1VYP FMN 0.02669 0.4123 3.84615
23 1VYP TNF 0.02525 0.4123 3.84615
24 2E7Z MGD 0.03791 0.41081 3.90244
25 4QNW FMN 0.01512 0.41789 3.98551
26 2CET PGI 0.03454 0.40198 4.14634
27 3DEF GDP 0.01886 0.40736 4.19847
28 2Q3R FMN 0.02044 0.40879 4.34783
29 2Z49 AMG 0.01085 0.40626 4.34783
30 4ZLU ADP 0.04394 0.40525 4.39024
31 4ZLU 4PW 0.04394 0.40525 4.39024
32 2BP1 NDP 0.04263 0.40693 4.44444
33 1Z2I NAD 0.04418 0.40421 4.46927
34 1WOQ BGC 0.02 0.40078 4.49438
35 1DIG NAP 0.03215 0.41112 4.71014
36 1DIG L37 0.03353 0.41112 4.71014
37 2IL4 COA 0.007661 0.42664 4.85437
38 3TAO PGH 0.0002954 0.4194 4.86891
39 1D4D FAD 0.04081 0.41585 5.07246
40 3KJS NAP 0.01238 0.42755 5.12195
41 1W5T ANP 0.02095 0.40952 5.12195
42 1W5T ADP 0.02726 0.40094 5.12195
43 1ICP FMN 0.009808 0.43243 5.31915
44 1W8S FBP 0.005378 0.43189 5.32319
45 2Q3O FMN 0.005581 0.43811 5.37084
46 3QH2 3NM 0.00226 0.40501 5.42986
47 3B0P FMN 0.00007814 0.53354 5.43478
48 1PS9 FMN 0.007984 0.43009 5.43478
49 1GVE NAP 0.03307 0.41298 5.50459
50 3OVR 5SP 0.0005072 0.49395 5.70175
51 4IGH FMN 0.0009079 0.52808 5.7971
52 4IGH 1EA 0.0009079 0.52808 5.7971
53 4IGH ORO 0.0009079 0.52808 5.7971
54 2PLK P3D 0.003064 0.45829 5.7971
55 3W9Z FMN 0.005046 0.4427 5.7971
56 4M73 M72 0.04808 0.40676 5.93472
57 1F76 FMN 0.001655 0.47737 6.15942
58 4LX0 BEF GDP 0.0321 0.40525 6.21469
59 2C6Q IMP 0.002676 0.45798 6.26781
60 2C6Q NDP 0.007947 0.45085 6.26781
61 5X8G S0N 0.02038 0.44172 6.34146
62 4IXH IMP 0.0009261 0.48433 6.37119
63 3AYI HCI 0.04918 0.41179 6.52174
64 3AYI FAD 0.04797 0.41179 6.52174
65 5G5G MCN 0.03395 0.40446 6.52174
66 4JLS 3ZE 0.03571 0.40063 6.57895
67 1TIQ COA 0.02241 0.4025 6.66667
68 2OO0 PLP 0.003915 0.44227 6.88406
69 1WDD CAP 0.01354 0.41812 7.03125
70 3RG9 NDP 0.04203 0.40134 7.08333
71 3RG9 WRA 0.04685 0.40134 7.08333
72 3OIX FMN 0.001186 0.47947 7.24638
73 2I7N ACO 0.02763 0.40515 7.24638
74 4LNU GTP 0.03015 0.40884 7.31707
75 5I34 GDP 0.01615 0.40473 7.31707
76 1OVD ORO 0.0001819 0.54693 7.71704
77 1OVD FMN 0.0001819 0.54693 7.71704
78 5T8U LPA 0.01005 0.4116 7.77778
79 3KDN CAP 0.00146 0.50005 7.80488
80 4UTU LRY 0.0002357 0.40519 7.86026
81 2HQU DUP 0.02301 0.40331 7.92683
82 5EYW PGA 0.001058 0.40906 8.03213
83 3UCL FAD 0.04714 0.42777 8.04878
84 3UCL CYH 0.04714 0.42777 8.04878
85 1EIX BMQ 0.004197 0.44484 8.16327
86 1ERB ETR 0.02363 0.42121 8.19672
87 3UBM COA 0.02391 0.40895 8.29268
88 3MI2 PFU 0.01438 0.44536 8.33333
89 4HKP TKW 0.007074 0.43481 8.33333
90 4HKP 16B 0.007097 0.43273 8.33333
91 2HSA FMN 0.01215 0.43005 8.45771
92 3EXS 5RP 0.0002324 0.42508 8.59729
93 2OHH FMN 0.01574 0.41962 8.66337
94 5CSS G3P 0.007715 0.4132 8.69565
95 1TUF AZ1 0.01044 0.42802 8.78049
96 3NTD COA 0.03603 0.41713 8.78049
97 2V3B FAD 0.03099 0.41175 9.375
98 1SW0 PGA 0.0002153 0.50332 9.67742
99 1ZC3 GNP 0.03584 0.40014 9.71429
100 1UWK URO 0.01521 0.44642 9.78261
101 1UWK NAD 0.01521 0.44642 9.78261
102 1UTJ ABN 0.02174 0.40665 9.91736
103 1TRD PGH 0.01102 0.43401 10
104 4ORM ORO 0.001254 0.51804 10.1449
105 4ORM 2V6 0.001254 0.51804 10.1449
106 4ORM FMN 0.001254 0.51804 10.1449
107 1O94 ADP 0.007995 0.44183 10.5072
108 2V6A CAP 0.01094 0.4236 10.7143
109 2VDH CAP 0.01423 0.4191 10.7143
110 5LRT ADP 0.03105 0.40462 10.8696
111 1B57 PGH 0.01921 0.40253 10.8696
112 4KOT CE3 0.01455 0.4385 11.1111
113 1PI5 SM2 0.04724 0.41638 11.2319
114 2FZW NAD 0.04832 0.41295 11.7962
115 2PHN GDP 0.02181 0.40276 11.811
116 2IYA UDP 0.004741 0.43703 11.9565
117 1UZH CAP 0.01196 0.42338 12.2951
118 5XDT GDP 0.03113 0.40931 12.6812
119 2GVC FAD 0.03739 0.40887 12.6829
120 2I0K FAD 0.04592 0.40724 12.6829
121 1G51 AMP 0.007805 0.40847 12.9268
122 2Q4V ACO 0.04162 0.40378 12.9412
123 5A5W GUO 0.0001518 0.55015 13.0435
124 1I1D 16G 0.02395 0.41825 13.6646
125 1I1D COA 0.02596 0.40507 13.6646
126 3TE4 ACO 0.01388 0.42301 13.7681
127 2F6U CIT 0.00002115 0.48634 14.1026
128 5E1M SAH 0.02158 0.42752 14.1079
129 5E1M PRO PRO LYS ARG ILE ALA 0.02158 0.42752 14.1079
130 1X1Z BMP 0.009149 0.45718 14.6825
131 4OLT GCS GCS GCS GCS GCS GCS 0.01398 0.42737 15.7258
132 2B4G FMN 0.002427 0.46742 16.3043
133 1NJJ ORX 0.005149 0.44266 16.3043
134 3UTU 1TS 0.03364 0.41075 16.6667
135 4NFE BEN 0.002448 0.41135 17.3913
136 1Q6O LG6 0.0001204 0.40841 17.5926
137 1RBL CAP 0.01247 0.42413 18.3486
138 1W85 TDP 0.02916 0.40367 24.4898
139 2F5Z FAD 0.01947 0.43992 35.9375
140 1V7C HEY 0.03662 0.41146 36.1823
141 4NAE 1GP 0.00003521 0.50704 40.4444
Pocket No.: 4; Query (leader) PDB : 5TCI; Ligand: 79V; Similar sites found: 17
This union binding pocket(no: 4) in the query (biounit: 5tci.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4Y3O OGA 0.0255 0.4052 2.53623
2 2VT3 ATP 0.003756 0.43339 2.7907
3 1CZA ADP 0.01385 0.42089 3.41463
4 4GQP B40 0.03207 0.40496 3.61446
5 2PFZ PCA 0.03091 0.4035 3.62319
6 2H21 SAM 0.004868 0.40571 3.98551
7 3VYK MMA MAN NAG MAN NAG NAG 0.005261 0.44056 4.65116
8 3P7G MAN 0.00126 0.47775 6.16438
9 2X8S AHR AHR AHR 0.03124 0.40041 6.82927
10 4NMC 2OP 0.01379 0.40052 7.56098
11 4NMC FAD 0.01455 0.40052 7.56098
12 1RDL MMA 0.003695 0.45599 7.9646
13 3SQP 3J8 0.0111 0.42658 10.1449
14 5IDB MAN 0.004938 0.44051 11.2676
15 5IDB BMA 0.004938 0.44051 11.2676
16 5OFW 9TW 0.02817 0.40209 11.6592
17 4NFE BEN 0.02524 0.40655 17.3913
Pocket No.: 5; Query (leader) PDB : 5TCI; Ligand: 79V; 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: 5tci.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5TCI; Ligand: MLI; Similar sites found: 44
This union binding pocket(no: 6) in the query (biounit: 5tci.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZKJ ADP 0.04357 0.40624 2.53623
2 2V58 LZJ 0.0179 0.42005 2.89855
3 3GDN FAD 0.03321 0.40816 2.89855
4 2GCE SFC 0.03608 0.40837 3.26087
5 4B0H DUR 0.04342 0.43735 4.16667
6 2WOE AR6 0.03266 0.40056 5.35117
7 5E72 SAM 0.01651 0.41739 5.43478
8 1SQA UI1 0.03717 0.41341 5.43478
9 2WD7 NAP 0.03052 0.40443 5.43478
10 2YKL NLD 0.0104 0.42105 5.55556
11 3F8K COA 0.02348 0.41443 5.625
12 3QVP FAD 0.04063 0.4015 5.7971
13 2VBU CDP 0.02461 0.40657 5.88235
14 4GID 0GH 0.0455 0.43642 6.88406
15 2VVM FAD 0.02811 0.42217 6.88406
16 3KJI ADP 0.02231 0.42101 7.08661
17 4R38 RBF 0.03537 0.40199 7.14286
18 2I4O ATP 0.008862 0.41331 7.24638
19 2Y4O DLL 0.03285 0.40352 7.6087
20 2CDU FAD 0.03071 0.40152 7.6087
21 3UCL NAP 0.04092 0.43284 8.04878
22 4ZGS NAD 0.02864 0.4053 8.29016
23 4JAL SAH 0.03312 0.40309 8.38323
24 3QMN COA 0.01363 0.42162 8.52713
25 4M52 FAD 0.02544 0.42781 8.69565
26 1D6S PLP MET 0.03593 0.4029 9.62733
27 1D6S MET PLP 0.03944 0.40123 9.62733
28 5CUQ NSC 0.02435 0.40718 9.73783
29 1N4W FAD 0.01789 0.44087 10.1449
30 5DYO FLU 0.00937 0.40476 10.5505
31 2VZZ SCA 0.0464 0.40102 10.5505
32 5XDT ZI7 0.02257 0.41194 12.6812
33 5XDT MB3 0.04741 0.40616 12.6812
34 2CBZ ATP 0.005652 0.40095 13.0802
35 2EW5 Y12 0.004821 0.43323 13.2597
36 3WGT FAD 0.02071 0.42285 15.2174
37 3WGT QSC 0.02131 0.42285 15.2174
38 1GKZ ADP 0.02671 0.41313 15.5797
39 3BXF FBP 0.03122 0.40548 16.4706
40 3BXF 13P 0.02917 0.40349 16.4706
41 5JDI NAP 0.02461 0.41444 18.4028
42 4CLR NAP 0.02783 0.40741 18.4028
43 3BMO NAP 0.02992 0.40685 18.4028
44 1N07 ADP 0.04249 0.40196 19.6319
Pocket No.: 7; Query (leader) PDB : 5TCI; Ligand: 79V; Similar sites found: 6
This union binding pocket(no: 7) in the query (biounit: 5tci.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3UYW TAU 0.01937 0.40151 3.73832
2 5G3U FDA 0.01229 0.40475 6.34146
3 5G3U ITW 0.02073 0.40006 6.34146
4 2V57 PRL 0.01432 0.41859 7.36842
5 5KTI TRE 6X6 0.006776 0.44139 10.0671
6 5N53 8NB 0.02523 0.40667 13.3333
Pocket No.: 8; Query (leader) PDB : 5TCI; Ligand: MLI; 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: 5tci.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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