-->
Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:2001;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
TFB A:2002;
Valid;
none;
Ki = 0.2 mM
116.115 C5 H8 O3 C1C[C...
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 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 LAC C3 H6 O3 C[C@H](C(=....
9 1TJ1 Ki = 1 mM LAC 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 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 LAC C3 H6 O3 C[C@H](C(=....
9 1TJ1 Ki = 1 mM LAC 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 2 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 LAC C3 H6 O3 C[C@H](C(=....
9 1TJ1 Ki = 1 mM LAC 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
Ligand no: 1; Ligand: FAD; Similar ligands found: 128
No: Ligand ECFP6 Tc MDL keys Tc
1 FAD 1 1
2 FAS 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 FAE 0.751773 0.987654
7 SFD 0.651007 0.860215
8 FDA 0.641892 0.906977
9 FNK 0.602564 0.876405
10 62F 0.572327 0.939024
11 F2N 0.566265 0.886364
12 FMN 0.543307 0.876543
13 FA9 0.526316 0.939759
14 6YU 0.516304 0.860215
15 P6G FDA 0.511628 0.908046
16 FAD NBT 0.508876 0.83871
17 A2D 0.504065 0.875
18 P5F 0.491329 0.941176
19 FAD CNX 0.488506 0.8125
20 AR6 0.488372 0.851852
21 APR 0.488372 0.851852
22 AGS 0.484615 0.811765
23 SAP 0.484615 0.811765
24 M33 0.484375 0.864198
25 BA3 0.484127 0.875
26 HEJ 0.48062 0.851852
27 ATP 0.48062 0.851852
28 ADP 0.480315 0.851852
29 B4P 0.480315 0.875
30 AP5 0.480315 0.875
31 ANP 0.477273 0.831325
32 AQP 0.476923 0.851852
33 5FA 0.476923 0.851852
34 48N 0.469388 0.902439
35 OAD 0.467626 0.876543
36 9X8 0.467626 0.833333
37 FAD NBA 0.467033 0.793814
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AT4 0.465116 0.821429
41 AD9 0.462121 0.831325
42 3OD 0.460993 0.876543
43 RBF 0.460938 0.790123
44 FB0 0.460606 0.835165
45 139 0.460526 0.858824
46 AP0 0.46 0.835294
47 A22 0.459854 0.864198
48 ACP 0.458015 0.853659
49 8QN 0.456522 0.864198
50 PRX 0.454545 0.831325
51 A3R 0.453237 0.86747
52 A1R 0.453237 0.86747
53 G3A 0.452055 0.902439
54 T5A 0.45098 0.872093
55 G5P 0.44898 0.902439
56 ATF 0.448529 0.821429
57 50T 0.44697 0.819277
58 6YZ 0.445255 0.853659
59 ACQ 0.444444 0.853659
60 CNV FAD 0.443182 0.917647
61 ADQ 0.442857 0.853659
62 PAJ 0.442857 0.847059
63 5AL 0.441176 0.864198
64 ADX 0.439394 0.775281
65 CA0 0.439394 0.853659
66 A4P 0.437909 0.831461
67 25L 0.4375 0.864198
68 P33 FDA 0.436464 0.817204
69 5SV 0.435714 0.793103
70 OMR 0.434211 0.818182
71 TXE 0.434211 0.890244
72 ABM 0.434109 0.829268
73 A 0.433071 0.82716
74 AMP 0.433071 0.82716
75 4AD 0.432624 0.855422
76 ADJ 0.432258 0.818182
77 B5M 0.431507 0.878049
78 B5Y 0.431507 0.878049
79 BIS 0.430556 0.802326
80 SRA 0.429688 0.788235
81 AFH 0.42953 0.825581
82 NXX 0.427632 0.865854
83 DND 0.427632 0.865854
84 UP5 0.427632 0.878049
85 6V0 0.427632 0.857143
86 TXD 0.427632 0.890244
87 DQV 0.426667 0.8875
88 SRP 0.42446 0.843373
89 PR8 0.423611 0.837209
90 T99 0.423358 0.821429
91 TAT 0.423358 0.821429
92 AMO 0.422535 0.865854
93 TXA 0.42069 0.865854
94 FYA 0.42069 0.864198
95 PTJ 0.42069 0.835294
96 CNA 0.420382 0.865854
97 00A 0.41958 0.823529
98 AHX 0.41958 0.835294
99 MAP 0.41844 0.811765
100 NAI 0.418301 0.845238
101 AU1 0.41791 0.831325
102 A12 0.416667 0.843373
103 AP2 0.416667 0.843373
104 25A 0.415493 0.851852
105 9ZA 0.415493 0.845238
106 9ZD 0.415493 0.845238
107 COD 0.415094 0.842697
108 4TC 0.412903 0.879518
109 APC 0.411765 0.843373
110 ME8 0.410959 0.806818
111 1ZZ 0.410959 0.806818
112 NB8 0.410959 0.835294
113 4UW 0.409091 0.825581
114 NAX 0.409091 0.837209
115 F2R 0.408805 0.850575
116 RBY 0.408759 0.843373
117 ADV 0.408759 0.843373
118 P1H 0.405882 0.818182
119 OOB 0.405594 0.864198
120 LAD 0.40411 0.825581
121 A A 0.40411 0.829268
122 UPA 0.403846 0.86747
123 4UU 0.401316 0.833333
124 GA7 0.401316 0.865854
125 A3D 0.401235 0.876543
126 80F 0.401235 0.808989
127 XAH 0.4 0.806818
128 DLL 0.4 0.864198
Ligand no: 2; Ligand: TFB; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 TFB 1 1
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: 150
This union binding pocket(no: 1) in the query (biounit: 1tiw.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 6BKK 308 None
2 5L2R MLA 0.996678
3 2HHP FLC 1.32075
4 1Q7E MET 1.40187
5 5BRP PNG 1.40845
6 4UCI ADN 1.44578
7 4IP7 FLC 1.4733
8 2XN2 GLA 1.49502
9 3EPO MP5 1.82724
10 4AMW 5DI 1.82724
11 1ZED PNP 1.8595
12 4OSP 2V4 1.90114
13 2I6A 5I5 2.02899
14 6GVD FDK 2.08696
15 2GQR ADP 2.1097
16 4RHP PEF 2.12766
17 1GVE CIT 2.14067
18 5DXT 5H5 2.15947
19 4PZ6 GMP 2.23325
20 3B4Y F42 2.24719
21 3R4S SIA 2.25734
22 6FCX FAD 2.49169
23 6FNU FAD 2.5974
24 6CGN DA 2.65781
25 3L9W AMP 2.66344
26 2J83 BAT 2.67176
27 4I9A NCN 2.77778
28 2XUA SHF 3.00752
29 2GWH PCI 3.02013
30 1UAS GLA 3.03867
31 5W75 SUC 3.06122
32 3NZ1 3NY 3.06513
33 1CQ1 PQQ 3.0837
34 2GJ5 VD3 3.08642
35 4PTN GXV 3.207
36 4F06 PHB 3.2345
37 1DEK DGP 3.3195
38 1KIJ NOV 3.33333
39 1BW9 NAD 3.37079
40 3RV5 DXC 3.37079
41 1BXG NAD 3.37079
42 2YPI PGA 3.64372
43 1VKF CIT 3.7234
44 4TXE 38F 3.7415
45 3ZXE PGZ 3.7594
46 2D6M LBT 3.77358
47 5WS9 OXL 3.78947
48 2FCU AKG 3.83387
49 3B9O FMN 3.86364
50 4RW3 PLM 3.97351
51 3H55 GLA 4
52 2REG CHT 4.02685
53 1SDW IYT 4.14013
54 2OHV NHL 4.16667
55 5KJW 53C 4.21546
56 3NV3 GAL NAG MAN 4.34783
57 6EZ6 C5Z 4.48505
58 3FGC FMN 4.51807
59 2YVK MRU 4.54545
60 4KCT PYR 4.60922
61 5OCA 9QZ 4.7619
62 5A86 D7E 4.77707
63 3KDM TES 4.88889
64 4NAE 1GP 4.88889
65 4NZF ARB 4.91071
66 1W8S FBP 4.94297
67 2BP1 FLC 5
68 1LSS NAD 5
69 4XZ6 TMO 5.01475
70 5H9Q TD2 5.16129
71 2BHW XAT 5.17241
72 6GNO XDI 5.18518
73 6HDT BTN 5.26316
74 1H5T TYD 5.31561
75 4XJ2 FMN 5.31915
76 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 5.35373
77 3HLX PQQ 5.42636
78 3QH2 3NM 5.42986
79 5ZZO FLC 5.47264
80 2R0H CTO 5.4878
81 1ZEA DVA DPR GLY DSN DGN DHI DTY DAS DSN 5.55556
82 4UCC ZKW 5.5794
83 5F7J ADE 5.625
84 4RL4 PPV 5.66038
85 5CC2 CKA 5.66038
86 5UIJ TYD 5.67901
87 5L9G MO0 5.69801
88 3AI3 SOE 5.70342
89 1S4P GDP 5.74713
90 5ZZ6 ADP 5.76923
91 1H5S TMP 5.80205
92 2YFO GLA 5.81395
93 2YFO GAL 5.81395
94 4I90 CHT 5.81395
95 1UJP CIT 5.90406
96 3KP6 SAL 5.96026
97 5A07 GDP 5.99078
98 3JQQ A2P 6.01266
99 3M3E GAL A2G NPO 6.21118
100 4A91 GLU 6.31229
101 1JW0 GUA 6.32911
102 2G50 PYR 6.41509
103 5W3Y ACO 6.53409
104 5W3Y IHP 6.53409
105 1UP7 G6P 6.71463
106 3WV6 GAL BGC 6.75676
107 5L95 AMP 6.81004
108 3ZVS MLI 6.875
109 2VEG PMM 7.00637
110 3HQP OXL 7.01403
111 5JR6 01B PRO PRO ALA NH2 7.14286
112 5UC4 83S 7.27273
113 5C8W PCG 7.69231
114 5KZD RCJ 7.84983
115 1I82 BGC BGC 7.93651
116 2IUW AKG 7.98319
117 3H22 B53 8.08081
118 3H8V ATP 8.21918
119 1H0A I3P 8.22785
120 2ZQO NGA 8.46154
121 1RHC F42 ACN 8.48485
122 4FE2 ASP 8.62745
123 4CMI M4V 8.68056
124 2C1Q BTN 8.73016
125 4G9N NGA 9.09091
126 2A9G ARG 9.33014
127 5WAN FMN 9.42928
128 5W3X ACO 10
129 2VT3 ATP 10.2326
130 1Y7P RIP 10.7623
131 1ONI BEZ 11.5942
132 4BQS ADP 12.5
133 3G5K BB2 12.5683
134 3AQT RCO 12.6531
135 2OFD NGA 13.3803
136 5H9O GLC 13.6364
137 2AJH MET 13.7755
138 5ZCO CHD 15.2542
139 5BXV MGP 15.9091
140 2BOS GLA GAL GLC NBU 17.6471
141 4QXB OGA 19.1176
142 3APT FAD 20
143 2FKA BEF 22.4806
144 5CLO NS8 25.4237
145 1UO5 PIH 29.4118
146 4OGQ 7PH 32.3529
147 6E2B PT7 32.8947
148 4NMC FAD 40.1993
149 4NMC 2OP 40.1993
150 5M42 FMN 46.2366
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: 150
This union binding pocket(no: 3) in the query (biounit: 1tiw.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 6BKK 308 None
2 5L2R MLA 0.996678
3 2HHP FLC 1.32075
4 1Q7E MET 1.40187
5 5BRP PNG 1.40845
6 4UCI ADN 1.44578
7 4IP7 FLC 1.4733
8 2XN2 GLA 1.49502
9 3EPO MP5 1.82724
10 4AMW 5DI 1.82724
11 1ZED PNP 1.8595
12 4OSP 2V4 1.90114
13 2I6A 5I5 2.02899
14 6GVD FDK 2.08696
15 2GQR ADP 2.1097
16 4RHP PEF 2.12766
17 1GVE CIT 2.14067
18 5DXT 5H5 2.15947
19 4PZ6 GMP 2.23325
20 3B4Y F42 2.24719
21 3R4S SIA 2.25734
22 6FCX FAD 2.49169
23 6FNU FAD 2.5974
24 6CGN DA 2.65781
25 3L9W AMP 2.66344
26 2J83 BAT 2.67176
27 4I9A NCN 2.77778
28 2XUA SHF 3.00752
29 2GWH PCI 3.02013
30 1UAS GLA 3.03867
31 5W75 SUC 3.06122
32 3NZ1 3NY 3.06513
33 1CQ1 PQQ 3.0837
34 2GJ5 VD3 3.08642
35 4PTN GXV 3.207
36 4F06 PHB 3.2345
37 1DEK DGP 3.3195
38 1KIJ NOV 3.33333
39 1BW9 NAD 3.37079
40 3RV5 DXC 3.37079
41 1BXG NAD 3.37079
42 2YPI PGA 3.64372
43 1VKF CIT 3.7234
44 4TXE 38F 3.7415
45 3ZXE PGZ 3.7594
46 2D6M LBT 3.77358
47 5WS9 OXL 3.78947
48 2FCU AKG 3.83387
49 3B9O FMN 3.86364
50 4RW3 PLM 3.97351
51 3H55 GLA 4
52 2REG CHT 4.02685
53 1SDW IYT 4.14013
54 2OHV NHL 4.16667
55 5KJW 53C 4.21546
56 3NV3 GAL NAG MAN 4.34783
57 6EZ6 C5Z 4.48505
58 3FGC FMN 4.51807
59 2YVK MRU 4.54545
60 4KCT PYR 4.60922
61 5OCA 9QZ 4.7619
62 5A86 D7E 4.77707
63 3KDM TES 4.88889
64 4NAE 1GP 4.88889
65 4NZF ARB 4.91071
66 1W8S FBP 4.94297
67 2BP1 FLC 5
68 1LSS NAD 5
69 4XZ6 TMO 5.01475
70 5H9Q TD2 5.16129
71 2BHW XAT 5.17241
72 6GNO XDI 5.18518
73 6HDT BTN 5.26316
74 1H5T TYD 5.31561
75 4XJ2 FMN 5.31915
76 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 5.35373
77 3HLX PQQ 5.42636
78 3QH2 3NM 5.42986
79 5ZZO FLC 5.47264
80 2R0H CTO 5.4878
81 1ZEA DVA DPR GLY DSN DGN DHI DTY DAS DSN 5.55556
82 4UCC ZKW 5.5794
83 5F7J ADE 5.625
84 4RL4 PPV 5.66038
85 5CC2 CKA 5.66038
86 5UIJ TYD 5.67901
87 5L9G MO0 5.69801
88 3AI3 SOE 5.70342
89 1S4P GDP 5.74713
90 5ZZ6 ADP 5.76923
91 1H5S TMP 5.80205
92 2YFO GLA 5.81395
93 2YFO GAL 5.81395
94 4I90 CHT 5.81395
95 1UJP CIT 5.90406
96 3KP6 SAL 5.96026
97 5A07 GDP 5.99078
98 3JQQ A2P 6.01266
99 3M3E GAL A2G NPO 6.21118
100 4A91 GLU 6.31229
101 1JW0 GUA 6.32911
102 2G50 PYR 6.41509
103 5W3Y ACO 6.53409
104 5W3Y IHP 6.53409
105 1UP7 G6P 6.71463
106 3WV6 GAL BGC 6.75676
107 5L95 AMP 6.81004
108 3ZVS MLI 6.875
109 2VEG PMM 7.00637
110 3HQP OXL 7.01403
111 5JR6 01B PRO PRO ALA NH2 7.14286
112 5UC4 83S 7.27273
113 5C8W PCG 7.69231
114 5KZD RCJ 7.84983
115 1I82 BGC BGC 7.93651
116 2IUW AKG 7.98319
117 3H22 B53 8.08081
118 3H8V ATP 8.21918
119 1H0A I3P 8.22785
120 2ZQO NGA 8.46154
121 1RHC F42 ACN 8.48485
122 4FE2 ASP 8.62745
123 4CMI M4V 8.68056
124 2C1Q BTN 8.73016
125 4G9N NGA 9.09091
126 2A9G ARG 9.33014
127 5WAN FMN 9.42928
128 5W3X ACO 10
129 2VT3 ATP 10.2326
130 1Y7P RIP 10.7623
131 1ONI BEZ 11.5942
132 4BQS ADP 12.5
133 3G5K BB2 12.5683
134 3AQT RCO 12.6531
135 2OFD NGA 13.3803
136 5H9O GLC 13.6364
137 2AJH MET 13.7755
138 5ZCO CHD 15.2542
139 5BXV MGP 15.9091
140 2BOS GLA GAL GLC NBU 17.6471
141 4QXB OGA 19.1176
142 3APT FAD 20
143 2FKA BEF 22.4806
144 5CLO NS8 25.4237
145 1UO5 PIH 29.4118
146 4OGQ 7PH 32.3529
147 6E2B PT7 32.8947
148 4NMC FAD 40.1993
149 4NMC 2OP 40.1993
150 5M42 FMN 46.2366
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: 5
This union binding pocket(no: 5) in the query (biounit: 1tiw.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 4OUJ LBT 4.23453
2 5E7G XYS BGC BGC XYS BGC XYS BGC BGC BGC 5.92105
3 2BCG GER 6.79612
4 6BSW UDP 7.39645
5 4LO2 GAL BGC 11.5646
Pocket No.: 6; Query (leader) PDB : 1TIW; Ligand: TFB; Similar sites found with APoc: 5
This union binding pocket(no: 6) in the query (biounit: 1tiw.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 4OUJ LBT 4.23453
2 5E7G XYS BGC BGC XYS BGC XYS BGC BGC BGC 5.92105
3 2BCG GER 6.79612
4 6BSW UDP 7.39645
5 4LO2 GAL BGC 11.5646
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