Receptor
PDB id Resolution Class Description Source Keywords
1TJ2 2.05 Å EC: 1.5.99.8 CRYSTAL STRUCTURE OF E. COLI PUTA PROLINE DEHYDROGENASE DOMA (RESIDUES 86-669) COMPLEXED WITH ACETATE ESCHERICHIA COLI BETA/ALPHA BARREL FLAVOENZYME FAD PROLINE CATABOLISM OXIDOREDUCTASE
Ref.: STRUCTURES OF THE ESCHERICHIA COLI PUTA PROLINE DEHYDROGENASE DOMAIN IN COMPLEX WITH COMPETITIVE IN BIOCHEMISTRY V. 43 12539 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:2002;
 Valid;
 none;
 Ki = 30 mM
59.044 C2 H3 O2 CC(=O...
FAD A:2001;
 Valid;
 none;
 submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TIW 2 Å EC: 1.5.99.8 CRYSTAL STRUCTURE OF E. COLI PUTA PROLINE DEHYDROGENASE DOMA (RESIDUES 86-669) COMPLEXED WITH L-TETRAHYDRO-2-FUROIC ACID ESCHERICHIA COLI BETA/ALPHA BARREL FLAVOENZYME FAD PROLINE CATABOLISM OXIDOREDUCTASE
Ref.: STRUCTURES OF THE ESCHERICHIA COLI PUTA PROLINE DEHYDROGENASE DOMAIN IN COMPLEX WITH COMPETITIVE IN BIOCHEMISTRY V. 43 12539 2004
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3E2Q - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 4JNZ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3E2S - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 1TJ2 Ki = 30 mM ACT C2 H3 O2 CC(=O)[O-]
5 2FZM - SO2 O2 S O=S=O
6 1TIW Ki = 0.2 mM TFB C5 H8 O3 C1C[C@H](O....
7 4JNY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 1TJ0 Ki = 1 mM 2OP C3 H6 O3 C[C@@H](C(....
9 1TJ1 Ki = 1 mM 2OP C3 H6 O3 C[C@@H](C(....
10 3E2R Ki = 1.5 mM TFB C5 H8 O3 C1C[C@H](O....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3E2Q - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 4JNZ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3E2S - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 1TJ2 Ki = 30 mM ACT C2 H3 O2 CC(=O)[O-]
5 2FZM - SO2 O2 S O=S=O
6 1TIW Ki = 0.2 mM TFB C5 H8 O3 C1C[C@H](O....
7 4JNY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 1TJ0 Ki = 1 mM 2OP C3 H6 O3 C[C@@H](C(....
9 1TJ1 Ki = 1 mM 2OP C3 H6 O3 C[C@@H](C(....
10 3E2R Ki = 1.5 mM TFB C5 H8 O3 C1C[C@H](O....
11 4O8A - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3E2Q - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 4JNZ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3E2S - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 1TJ2 Ki = 30 mM ACT C2 H3 O2 CC(=O)[O-]
5 2FZM - SO2 O2 S O=S=O
6 1TIW Ki = 0.2 mM TFB C5 H8 O3 C1C[C@H](O....
7 4JNY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 1TJ0 Ki = 1 mM 2OP C3 H6 O3 C[C@@H](C(....
9 1TJ1 Ki = 1 mM 2OP C3 H6 O3 C[C@@H](C(....
10 3E2R Ki = 1.5 mM TFB C5 H8 O3 C1C[C@H](O....
11 4O8A - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 ACT 1 1
2 CO3 0.555556 0.6
3 ACY 0.454545 0.75
Ligand no: 2; Ligand: FAD; Similar ligands found: 147
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 UBG 0.845588 0.987654
6 6FA 0.794118 0.987654
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 JNT 0.598425 0.876543
12 FAJ 0.57485 0.97561
13 62F 0.572327 0.939024
14 F2N 0.566265 0.886364
15 FMN 0.543307 0.876543
16 FA9 0.526316 0.939759
17 6YU 0.516304 0.860215
18 CNV FAD 0.511905 0.908046
19 P6G FDA 0.511628 0.908046
20 FAD NBT 0.508876 0.83871
21 A2D 0.504065 0.875
22 DAL FAD PER 0.491429 0.836957
23 P5F 0.491329 0.941176
24 FAD CNX 0.488506 0.8125
25 APR 0.488372 0.851852
26 AR6 0.488372 0.851852
27 FAD T2C 0.485876 0.819149
28 AGS 0.484615 0.811765
29 M33 0.484375 0.864198
30 BA3 0.484127 0.875
31 ATP 0.48062 0.851852
32 HEJ 0.48062 0.851852
33 B4P 0.480315 0.875
34 ADP 0.480315 0.851852
35 AP5 0.480315 0.875
36 ANP 0.477273 0.831325
37 5FA 0.476923 0.851852
38 AQP 0.476923 0.851852
39 48N 0.469388 0.902439
40 OAD 0.467626 0.876543
41 9X8 0.467626 0.833333
42 FAD NBA 0.467033 0.793814
43 GTA 0.465753 0.892857
44 AT4 0.465116 0.821429
45 AN2 0.465116 0.841463
46 HQG 0.463235 0.841463
47 AD9 0.462121 0.831325
48 3OD 0.460993 0.876543
49 RBF 0.460938 0.790123
50 FB0 0.460606 0.835165
51 139 0.460526 0.858824
52 AP0 0.46 0.835294
53 A22 0.459854 0.864198
54 ACP 0.458015 0.853659
55 8QN 0.456522 0.864198
56 PRX 0.454545 0.831325
57 A3R 0.453237 0.86747
58 A1R 0.453237 0.86747
59 G3A 0.452055 0.902439
60 T5A 0.45098 0.872093
61 G5P 0.44898 0.902439
62 ATF 0.448529 0.821429
63 50T 0.44697 0.819277
64 OZV 0.446043 0.851852
65 6YZ 0.445255 0.853659
66 ACQ 0.444444 0.853659
67 ADQ 0.442857 0.853659
68 PAJ 0.442857 0.847059
69 KMQ 0.441379 0.843373
70 8LE 0.441176 0.855422
71 5AL 0.441176 0.864198
72 ADX 0.439394 0.775281
73 CA0 0.439394 0.853659
74 8LQ 0.438849 0.865854
75 QA7 0.438849 0.855422
76 A4P 0.437909 0.831461
77 25L 0.4375 0.864198
78 P33 FDA 0.436464 0.817204
79 KG4 0.43609 0.853659
80 5SV 0.435714 0.793103
81 8LH 0.434783 0.843373
82 OMR 0.434211 0.818182
83 TXE 0.434211 0.890244
84 45A 0.434109 0.829268
85 ABM 0.434109 0.829268
86 AMP 0.433071 0.82716
87 A 0.433071 0.82716
88 4AD 0.432624 0.855422
89 ADJ 0.432258 0.818182
90 B5M 0.431507 0.878049
91 B5Y 0.431507 0.878049
92 BIS 0.430556 0.802326
93 DJC FAD 0.43 0.827957
94 SRA 0.429688 0.788235
95 AFH 0.42953 0.825581
96 DND 0.427632 0.865854
97 TXD 0.427632 0.890244
98 UP5 0.427632 0.878049
99 6V0 0.427632 0.857143
100 DQV 0.426667 0.8875
101 SRP 0.42446 0.843373
102 PR8 0.423611 0.837209
103 TAT 0.423358 0.821429
104 T99 0.423358 0.821429
105 AMO 0.422535 0.865854
106 PTJ 0.42069 0.835294
107 TXA 0.42069 0.865854
108 FYA 0.42069 0.864198
109 CNA 0.420382 0.865854
110 AHX 0.41958 0.835294
111 00A 0.41958 0.823529
112 AMP MG 0.418605 0.814815
113 MAP 0.41844 0.811765
114 NAI 0.418301 0.845238
115 AU1 0.41791 0.831325
116 A12 0.416667 0.843373
117 AP2 0.416667 0.843373
118 9ZD 0.415493 0.845238
119 25A 0.415493 0.851852
120 9ZA 0.415493 0.845238
121 COD 0.415094 0.842697
122 4TC 0.412903 0.879518
123 APC 0.411765 0.843373
124 ME8 0.410959 0.806818
125 1ZZ 0.410959 0.806818
126 NB8 0.410959 0.835294
127 ADP BEF 0.410448 0.82716
128 ADP MG 0.410448 0.82716
129 DJ0 FAD 0.41 0.865169
130 4UW 0.409091 0.825581
131 NAX 0.409091 0.837209
132 F2R 0.408805 0.850575
133 ADV 0.408759 0.843373
134 RBY 0.408759 0.843373
135 VO4 ADP 0.407143 0.809524
136 P1H 0.405882 0.818182
137 BEF ADP 0.405797 0.807229
138 OOB 0.405594 0.864198
139 LAD 0.40411 0.825581
140 UPA 0.403846 0.86747
141 4UU 0.401316 0.833333
142 GA7 0.401316 0.865854
143 A3D 0.401235 0.876543
144 80F 0.401235 0.808989
145 DLL 0.4 0.864198
146 XAH 0.4 0.806818
147 V2G 0.4 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: ACT; Similar ligands found: 104
No: Ligand Similarity coefficient
1 ACM 1.0000
2 SEY 1.0000
3 AF3 0.9874
4 IPA 0.9860
5 BEF 0.9860
6 KCS 0.9857
7 2PO 0.9850
8 78T 0.9810
9 GOA 0.9749
10 HAE 0.9580
11 F50 0.9572
12 MGX 0.9569
13 GLV 0.9564
14 AGU 0.9561
15 NHY 0.9546
16 FAH 0.9535
17 AKR 0.9522
18 NMU 0.9507
19 PPI 0.9500
20 ALA 0.9500
21 NIE 0.9499
22 GLY 0.9492
23 HVB 0.9467
24 TSZ 0.9443
25 TRI 0.9421
26 PZO 0.9419
27 HUH 0.9414
28 61G 0.9409
29 MCH 0.9406
30 F3V 0.9384
31 IMD 0.9342
32 R3W 0.9342
33 VN4 0.9300
34 ATO 0.9291
35 2A1 0.9283
36 1BP 0.9241
37 N2O 0.9231
38 BRP 0.9218
39 2A3 0.9210
40 BXA 0.9209
41 AXO 0.9206
42 TMO 0.9195
43 J3K 0.9163
44 TCV 0.9148
45 SO2 0.9136
46 03S 0.9112
47 BRJ 0.9064
48 CP2 0.9054
49 FPO 0.9051
50 EDO 0.9027
51 TBU 0.9023
52 HP4 0.9022
53 BF4 0.9020
54 ALF 0.9003
55 GOL 0.9003
56 2HP 0.9002
57 PXO 0.8981
58 PO4 0.8955
59 GB 0.8953
60 2MZ 0.8927
61 MR3 0.8923
62 4MZ 0.8914
63 1MZ 0.8912
64 NOE 0.8912
65 2AI 0.8906
66 HOW 0.8905
67 5MP 0.8895
68 5KX 0.8889
69 QPT 0.8880
70 MZY 0.8871
71 3TR 0.8866
72 2PA 0.8861
73 ES3 0.8853
74 MSM 0.8846
75 3MT 0.8838
76 JZ6 0.8836
77 FUS 0.8824
78 PYZ 0.8816
79 BYZ 0.8815
80 OSM 0.8800
81 AMT 0.8754
82 WO6 0.8734
83 ART 0.8713
84 PYR 0.8702
85 3ZS 0.8701
86 GBL 0.8700
87 3GR 0.8694
88 1CB 0.8685
89 P1R 0.8679
90 OXM 0.8663
91 LAC 0.8663
92 0PY 0.8660
93 GXV 0.8658
94 OXL 0.8651
95 OXD 0.8651
96 BAQ 0.8630
97 6SP 0.8604
98 ETF 0.8585
99 9XN 0.8581
100 DAL 0.8567
101 TB0 0.8564
102 CNH 0.8552
103 BUO 0.8547
104 TAN 0.8518
Ligand no: 2; Ligand: FAD; Similar ligands found: 1
No: Ligand Similarity coefficient
1 FDA T2C 0.8610
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TIW; Ligand: FAD; 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: 1tiw.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1TIW; Ligand: FAD; 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: 1tiw.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1TIW; Ligand: TFB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1tiw.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1TIW; Ligand: TFB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1tiw.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1TIW; Ligand: FAD; Similar sites found with APoc: 1
This union binding pocket(no: 5) in the query (biounit: 1tiw.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 5M42 FMN 46.2366
Pocket No.: 6; Query (leader) PDB : 1TIW; Ligand: TFB; Similar sites found with APoc: 1
This union binding pocket(no: 6) in the query (biounit: 1tiw.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 5M42 FMN 46.2366
APoc FAQ
Feedback