Receptor
PDB id Resolution Class Description Source Keywords
2NW9 1.8 Å EC: 1.13.11.11 CRYSTAL STRUCTURE OF TRYPTOPHAN 2,3-DIOXYGENASE (TDO) FROM X CAMPESTRIS IN COMPLEX WITH FERROUS HEME AND 6-FLUORO-TRYPTON ORTHEAST STRUCTURAL GENOMICS TARGET XCR13 XANTHOMONAS CAMPESTRIS PV. CAMPESTRIS ALL ALPHA-HELICAL PROTEIN STRUCTURAL GENOMICS PSI-2 PROTESTRUCTURE INITIATIVE NORTHEAST STRUCTURAL GENOMICS CONSORTNESG OXIDOREDUCTASE
Ref.: MOLECULAR INSIGHTS INTO SUBSTRATE RECOGNITION AND C BY TRYPTOPHAN 2,3-DIOXYGENASE. PROC.NATL.ACAD.SCI.USA V. 104 473 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FT6 A:307;
Valid;
none;
submit data
222.216 C11 H11 F N2 O2 c1cc2...
HEM A:401;
B:401;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
MN B:307;
B:308;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2NW9 1.8 Å EC: 1.13.11.11 CRYSTAL STRUCTURE OF TRYPTOPHAN 2,3-DIOXYGENASE (TDO) FROM X CAMPESTRIS IN COMPLEX WITH FERROUS HEME AND 6-FLUORO-TRYPTON ORTHEAST STRUCTURAL GENOMICS TARGET XCR13 XANTHOMONAS CAMPESTRIS PV. CAMPESTRIS ALL ALPHA-HELICAL PROTEIN STRUCTURAL GENOMICS PSI-2 PROTESTRUCTURE INITIATIVE NORTHEAST STRUCTURAL GENOMICS CONSORTNESG OXIDOREDUCTASE
Ref.: MOLECULAR INSIGHTS INTO SUBSTRATE RECOGNITION AND C BY TRYPTOPHAN 2,3-DIOXYGENASE. PROC.NATL.ACAD.SCI.USA V. 104 473 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3BK9 - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 2NW9 - FT6 C11 H11 F N2 O2 c1cc2c(cc1....
3 3E08 - TRP C11 H12 N2 O2 c1ccc2c(c1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3BK9 - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 2NW9 - FT6 C11 H11 F N2 O2 c1cc2c(cc1....
3 3E08 - TRP C11 H12 N2 O2 c1ccc2c(c1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3BK9 - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 2NW9 - FT6 C11 H11 F N2 O2 c1cc2c(cc1....
3 3E08 - TRP C11 H12 N2 O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FT6; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 FT6 1 1
2 TRP 0.561404 0.888889
3 DTR 0.561404 0.888889
4 LTN 0.409836 0.7
5 DTE 0.402985 0.945946
6 CTE 0.402985 0.945946
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2NW9; Ligand: FT6; Similar sites found: 193
This union binding pocket(no: 1) in the query (biounit: 2nw9.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SS4 GSH 0.0005871 0.49678 None
2 2ALG DAO 0.0007081 0.4335 None
3 1NU4 MLA 0.01105 0.42701 None
4 2XRH NIO 0.002778 0.42282 None
5 1SS4 CIT 0.01326 0.4185 None
6 1PTR PRB 0.008944 0.40081 None
7 4N7U 2JA 0.0006389 0.46867 1.30719
8 1XE7 GUN 0.00173 0.44827 1.47783
9 2FUE M1P 0.002942 0.40114 1.52672
10 4A6F SEP 0.02036 0.40488 1.66667
11 3ZPG 5GP 0.00144 0.45203 1.96078
12 4W6Z ETF 0.004707 0.42775 1.96078
13 1IYE PGU 0.008757 0.42533 1.96078
14 3BLI PYR 0.004243 0.41486 1.96078
15 3NNF AKG 0.005371 0.40408 1.96078
16 3GJB AKG 0.001302 0.40198 1.96078
17 4HA9 NDP 0.02716 0.40602 2.00803
18 2CW6 3HG 0.006847 0.42006 2.01342
19 3WUC GLC GAL 0.004057 0.4157 2.18978
20 4N02 FNR 0.006986 0.44925 2.2409
21 1G0V NAG 0.0009993 0.49399 2.28758
22 2PTZ PAH 0.0009397 0.4457 2.28758
23 2P69 PLP 0.0006893 0.43396 2.28758
24 2BLE 5GP 0.01953 0.43179 2.28758
25 4ME6 ADP 0.002074 0.41481 2.28758
26 4C2G ALA ALA ALA ALA 0.0008944 0.41142 2.28758
27 3L6R MLI 0.005744 0.40915 2.28758
28 3ZF8 GDP 0.0005209 0.40896 2.28758
29 2FGQ MLT 0.006492 0.40065 2.28758
30 3SBZ MLI 0.003471 0.434 2.38095
31 2QGI UDP 0.003635 0.40504 2.41935
32 1YFZ IMP 0.003832 0.40412 2.43902
33 3VPD CIT 0.002483 0.45022 2.4911
34 3VPD BUA 0.01967 0.41425 2.4911
35 3RF4 FUN 0.001854 0.40704 2.58621
36 3FPZ AHZ 0.0002734 0.53388 2.61438
37 4WBD ADP 0.001237 0.43803 2.61438
38 2AEB ABH 0.01272 0.41141 2.61438
39 3P7I P7I 0.001986 0.40517 2.61438
40 2Z9V PXM 0.002321 0.40396 2.61438
41 1RYD GLC 0.005793 0.40271 2.61438
42 1DXY COI 0.01749 0.40076 2.61438
43 4WBD CIT 0.01282 0.40026 2.61438
44 3UBW 6SP 0.00217 0.46395 2.68199
45 1Y7P RIP 0.008345 0.40871 2.69058
46 1M1B SPV 0.0003404 0.44622 2.71186
47 3BHO B4P 0.01404 0.41292 2.88462
48 4R33 SAH 0.002021 0.4568 2.94118
49 4R33 TRP 0.002021 0.4568 2.94118
50 9LDB OXM 0.003399 0.44347 2.94118
51 1KO0 LYS 0.002372 0.4334 2.94118
52 2WQP WQP 0.004809 0.43165 2.94118
53 1O9U ADZ 0.004646 0.42802 2.94118
54 1I0Z OXM 0.009468 0.4134 2.94118
55 3WKX FUB 0.004054 0.40917 2.94118
56 1F1V DHY 0.001492 0.40448 2.94118
57 2X68 CTE 0.002262 0.40318 2.94118
58 2GWD GLU 0.001388 0.4026 2.94118
59 1QH9 LAC 0.0007893 0.43873 3.01724
60 3KYF 5GP 5GP 0.0003552 0.41203 3.0303
61 4M51 BEZ 0.004654 0.42018 3.0445
62 5YAS FAC 0.0007006 0.4432 3.11284
63 1HQL GLA MBG 0.007305 0.40463 3.11284
64 3ZLM ANP 0.00839 0.40948 3.19149
65 1C3V PDC 0.001504 0.4204 3.26531
66 1RYI GOA 0.003114 0.46391 3.26797
67 4LIT AKG 0.001428 0.4213 3.26797
68 2P1M IHP 0.01148 0.41338 3.26797
69 3B8I OXL 0.01707 0.40869 3.26797
70 3F81 STT 0.008041 0.41676 3.27869
71 2YD6 FLC 0.008448 0.42678 3.30189
72 4F8L GAL 0.000509 0.49662 3.44828
73 1P9B HDA 0.0003537 0.44556 3.59477
74 1SOW OXL 0.002483 0.44086 3.59477
75 2ZWS PLM 0.006186 0.44016 3.59477
76 4M5P MLA 0.004939 0.43543 3.59477
77 3C1O NAP 0.004496 0.4299 3.59477
78 4M5P 23W 0.00517 0.41811 3.59477
79 2VAR AMP 0.0008908 0.40097 3.59477
80 1RZM E4P 0.008875 0.40096 3.59477
81 1AUA BOG 0.0008887 0.41973 3.71622
82 2YVF FAD 0.001015 0.4952 3.92157
83 2YVF NAD 0.001052 0.4952 3.92157
84 1Z42 HBA 0.001724 0.48032 3.92157
85 2XUM OGA 0.0009401 0.43557 3.92157
86 3L24 GOA 0.01057 0.41114 3.92157
87 5EK3 5PK 0.02747 0.40219 3.92157
88 3PMD 11A 0.0009803 0.40122 3.92157
89 1B74 DGN 0.01013 0.4049 3.93701
90 2BZ1 TAU 0.007826 0.43483 4.08163
91 4EXO PYR 0.006534 0.41352 4.10959
92 2OFE NAG 0.006517 0.40058 4.22535
93 3S9K CIT 0.0002569 0.52314 4.23729
94 1TDF FAD 0.001318 0.4796 4.24837
95 1TDF NAP 0.005329 0.46585 4.24837
96 3A8U PLP 0.01118 0.41244 4.24837
97 1PEA ACM 0.007431 0.41099 4.24837
98 1FDJ 13P 0.001663 0.41002 4.24837
99 3DAG FEG 0.01403 0.40951 4.24837
100 1FDJ 2FP 0.005402 0.40907 4.24837
101 1U1J MET 0.02323 0.40271 4.24837
102 3GM5 CIT 0.005872 0.40246 4.24837
103 4K30 NLG 0.00115 0.41442 4.375
104 1XHL NDP 0.004004 0.44202 4.3771
105 4DVE BTN 0.003482 0.41448 4.54545
106 2Q8H TF4 0.002527 0.4405 4.57516
107 4DYO SD4 0.0003242 0.42717 4.57516
108 4CCN OGA 0.00217 0.42046 4.57516
109 2F99 AKV 0.02178 0.4042 4.57516
110 5EQU AKG 0.01179 0.4019 4.57516
111 2QLX RM4 0.008033 0.40283 4.62963
112 4JCA CIT 0.00504 0.435 4.79042
113 3O03 GCO 0.0007853 0.46444 4.811
114 4QVH FLC 0.002576 0.46439 4.90196
115 1NML CIT 0.001279 0.41288 4.90196
116 3SQG COM 0.03154 0.40399 4.90196
117 3UDG TMP 0.01369 0.40581 4.98339
118 2ZE3 AKG 0.003358 0.40642 5.09091
119 3TKA CTN 0.00007404 0.54841 5.22876
120 2C31 TZD 0.02167 0.43605 5.22876
121 2C31 ADP 0.02207 0.4351 5.22876
122 1JAC AMG 0.02096 0.40424 5.26316
123 2E1A MSE 0.0008925 0.4077 5.33333
124 2XI7 XI7 0.0004809 0.4979 5.43478
125 4GYW UDP 0.002674 0.44998 5.55556
126 3HZL 6PC 0.01625 0.40227 5.55556
127 2HFK E4H 0.002543 0.40187 5.55556
128 1YMT DR9 0.006454 0.44642 5.69106
129 1XX4 BAM 0.0003048 0.48382 5.74713
130 2Q1A 2KT 0.002305 0.41938 5.80205
131 2XDQ MGX 0.0005773 0.47074 5.88235
132 4O8A 2OP 0.00496 0.42668 5.88235
133 3I6B KDO 0.001169 0.41417 6.11111
134 4KCT PYR 0.000458 0.42002 6.20915
135 1GJW GLC 0.007536 0.40404 6.20915
136 2CE7 ADP 0.0001971 0.40254 6.20915
137 4BT5 23B 0.0008653 0.41085 6.22568
138 1OMZ UD2 0.04242 0.40535 6.48464
139 3ZGE ASP 0.000226 0.47946 6.53595
140 1ULE GLA GAL NAG 0.003408 0.42629 6.66667
141 1NME 159 0.01265 0.40743 6.84932
142 1H16 PYR 0.001142 0.44772 6.86275
143 4RJK PYR 0.005372 0.41736 6.86275
144 1OGD RIP 0.001769 0.40741 6.87023
145 2W3L DRO 0.01528 0.40354 6.94444
146 1T0S BML 0.004527 0.42072 7.18954
147 1WHT BZS 0.004675 0.40659 7.18954
148 1JGS SAL 0.0002685 0.51106 7.24638
149 1NPL MAN MAN 0.0129 0.40014 7.33945
150 4N7C AEF 0.008292 0.40224 7.38636
151 2FWP ICR 0.002383 0.45598 7.65027
152 2BO4 FLC 0.005359 0.41046 7.84314
153 4AF5 CIT 0.0007518 0.43961 7.89474
154 2V5E SCR 0.006666 0.42898 7.92079
155 1GU3 BGC BGC BGC BGC BGC 0.0005176 0.42854 8.05369
156 1P72 THM 0.001523 0.41092 8.16993
157 3SJ0 DXC 0.004016 0.41589 8.4507
158 2VWT PYR 0.005972 0.40842 8.61423
159 1H9G COA MYR 0.01552 0.40894 8.64198
160 3MAG 3MA 0.0245 0.40086 8.79479
161 1UO5 PIH 0.0003211 0.50702 8.82353
162 1UO4 PIH 0.001828 0.45679 8.82353
163 4G1V FAD 0.01201 0.41528 8.82353
164 2QCX PF1 0.001156 0.42498 9.12547
165 3BY8 MLT 0.000664 0.44972 9.15493
166 3IHB GLU 0.000294 0.46503 9.47712
167 3IHB TRS 0.002378 0.445 9.47712
168 3WUD GLC GAL 0.006452 0.41377 9.55882
169 2YIV YIV 0.004521 0.42075 9.80392
170 1NX4 AKG 0.002074 0.41481 9.89011
171 1Y1A GSH 0.001837 0.47607 10.3825
172 4A3X LAT 0.008605 0.41536 10.5727
173 2F7C CCU 0.001426 0.42132 11.588
174 3I7S PYR 0.0000645 0.50401 11.6438
175 2FOI JPA 0.000267 0.41878 11.8959
176 1Y2W NAG 0.004302 0.40809 11.9718
177 2YLD CMO 0.004249 0.40832 12.5984
178 1QO0 BMD 0.0008944 0.43647 12.7551
179 2H6B 3C4 0.009487 0.41707 13.6
180 2WOR 2AN 0.003116 0.41393 14
181 4K7O EKZ 0.001148 0.43944 15.4762
182 3R51 MMA 0.009857 0.41257 16.25
183 1BTN I3P 0.001919 0.47098 18.8679
184 2WCV FUC 0.0004277 0.41083 19.2857
185 3QDW A2G 0.0005947 0.47013 20.2797
186 3QDT A2G GAL 0.0004211 0.46726 20.2797
187 3QDX A2G GAL 0.0004465 0.46612 20.2797
188 3QDY A2G GAL 0.0004662 0.46527 20.2797
189 3QDV NDG 0.003514 0.42569 20.2797
190 3QDX CBS 0.005021 0.41169 20.2797
191 3QDV A2G 0.01084 0.41061 20.2797
192 4G28 0W8 0.0008482 0.41063 21.5686
193 3P3N AKG 0.006223 0.40141 30
Feedback