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Receptor
PDB id Resolution Class Description Source Keywords
4O8A 2 Å EC: 1.2.1.88_1.5.5.2 FIRST STRUCTURE OF A PROLINE UTILIZATION A PROLINE DEHYDROGE DOMAIN ESCHERICHIA COLI FLAVOENZYME PROLINE DEHYDROGENASE PUTA PROLINE UTILIZATIOALDEHYDE DEHYDROGENASE OXIDOREDUCTASE
Ref.: STRUCTURE OF THE PROLINE DEHYDROGENASE DOMAIN OF TH MULTIFUNCTIONAL PUTA FLAVOPROTEIN. NAT.STRUCT.BIOL. V. 10 109 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PG4 A:2003;
A:2004;
Invalid;
Invalid;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
FAD A:2001;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
2OP A:2002;
Valid;
none;
submit data
90.078 C3 H6 O3 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4O8A 2 Å EC: 1.2.1.88_1.5.5.2 FIRST STRUCTURE OF A PROLINE UTILIZATION A PROLINE DEHYDROGE DOMAIN ESCHERICHIA COLI FLAVOENZYME PROLINE DEHYDROGENASE PUTA PROLINE UTILIZATIOALDEHYDE DEHYDROGENASE OXIDOREDUCTASE
Ref.: STRUCTURE OF THE PROLINE DEHYDROGENASE DOMAIN OF TH MULTIFUNCTIONAL PUTA FLAVOPROTEIN. NAT.STRUCT.BIOL. V. 10 109 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4O8A - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
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: 2OP; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 LAC 1 1
2 2OP 1 1
3 HBS 0.6 0.615385
4 HBR 0.6 0.615385
5 2RH 0.5 0.631579
6 TAR 0.5 0.611111
7 TLA 0.5 0.611111
8 SRT 0.5 0.611111
9 IPM 0.47619 0.631579
10 KIV 0.444444 0.625
11 LFC 0.434783 0.8
12 23B 0.428571 0.631579
13 QFH 0.428571 0.631579
14 WTZ 0.428571 0.631579
15 RAT 0.421053 0.611111
16 LGT 0.421053 0.611111
17 GAE 0.421053 0.611111
18 3LR 0.4 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4O8A; Ligand: FAD; Similar sites found with APoc: 134
This union binding pocket(no: 1) in the query (biounit: 4o8a.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 4RF7 ARG 1.25348
2 1ZPT FAD 1.31579
3 4UCI ADN 1.44578
4 5A3Y VAL LYS 1.45985
5 4IP7 FLC 1.4733
6 4AMW 5DI 1.60116
7 1ZED PNP 1.8595
8 4OSP 2V4 1.90114
9 3A23 GAL 1.9544
10 2I6A 5I5 2.02899
11 5L2R MLA 2.15232
12 3B4Y F42 2.24719
13 3R4S SIA 2.25734
14 1XIM XYL 2.29008
15 2YMZ LAT 2.30769
16 6CGN DA 2.32897
17 6FCX FAD 2.43902
18 3B9O FMN 2.5
19 4OUE IPT 2.55864
20 1P77 ATR 2.57353
21 6FNU FAD 2.5974
22 3L9W AMP 2.66344
23 4I9A NCN 2.77778
24 2RDE C2E 2.78884
25 4RL4 PPV 2.83019
26 1AXD GGL CYW GLY 2.87081
27 3EGI ADP 2.91262
28 4L9I 8PR 2.97619
29 1UAS GLA 3.03867
30 3NZ1 3NY 3.06513
31 1CQ1 PQQ 3.0837
32 3QH2 3NM 3.16742
33 1BW9 NAD 3.37079
34 1BXG NAD 3.37079
35 1M3U KPL 3.40909
36 5TH5 MET 3.42205
37 5WAN FMN 3.47395
38 3EF0 ALF 3.49462
39 2XN2 GLA 3.63901
40 4LH7 NMN 3.63901
41 1KTC NGA 3.7037
42 2GJ5 VD3 3.7037
43 1VKF CIT 3.7234
44 5WS9 OXL 3.78947
45 1MZV AMP 3.82979
46 3FGZ BEF 3.90625
47 2ET1 GLV 3.9801
48 5F7J ADE 4.0625
49 1SDW IYT 4.14013
50 3N9P OGA 4.16667
51 5KJW 53C 4.21546
52 3FGC FMN 4.51807
53 2YVK MRU 4.54545
54 4KCT PYR 4.60922
55 1H5T TYD 4.65793
56 1H5R THM 4.65793
57 1H5S TMP 4.65793
58 3OQJ 3CX 4.66926
59 2WR9 MAN MAN 4.6875
60 4NAE 1GP 4.88889
61 4NZF ARB 4.91071
62 4M3P HCS 4.92611
63 1W8S FBP 4.94297
64 2J83 BAT 4.96183
65 1SR9 KIV 4.96894
66 1LSS NAD 5
67 2YFO GLA 5.09461
68 2YFO GAL 5.09461
69 5H9Q TD2 5.16129
70 2BHW XAT 5.17241
71 4PTN GXV 5.24781
72 6HDT BTN 5.26316
73 2R0H CTO 5.4878
74 5HCF BGC 5.53506
75 5UIJ TYD 5.67901
76 5L9G MO0 5.69801
77 1S4P GDP 5.74713
78 1FDJ 13P 5.78512
79 5A07 GDP 5.99078
80 4A91 GLU 6.04027
81 5ZZ6 ADP 6.25
82 1JW0 GUA 6.32911
83 3HQP OXL 6.41283
84 2G50 PYR 6.41509
85 5JR6 01B PRO PRO ALA NH2 6.4759
86 5W3Y ACO 6.53409
87 1UP7 G6P 6.71463
88 4XZ9 G3P 6.72646
89 1QPR PPC 7.39437
90 6BSW UDP 7.39645
91 6BT4 KPM 7.42574
92 1VMK GUN 7.58123
93 5W75 SUC 7.65306
94 5C8W PCG 7.69231
95 4DD8 BAT 7.69231
96 5KZD RCJ 7.84983
97 1I82 BGC BGC 7.93651
98 2YIP YIO 7.97101
99 3H8V ATP 8.21918
100 2ZQO NGA 8.46154
101 1RHC F42 ACN 8.48485
102 43CA NPO 8.84956
103 6BXO SAH 8.87918
104 4G9N NGA 9.09091
105 5ISY NAD 9.26641
106 3IX1 NFM 9.27152
107 1Y7P RIP 9.86547
108 5W3X ACO 10
109 4M1U A2G MBG 10
110 1SW0 PGA 10.0806
111 2VT3 ATP 10.2326
112 4RW3 IPD 11.2583
113 5ZHW DAL DAL 11.8421
114 4BQS ADP 12.5
115 5G48 1FL 13.1016
116 5H9O GLC 13.6364
117 2AJH MET 13.7755
118 5DG2 GAL GLC 14.0741
119 5Y4R C2E 15.6463
120 2BOS GLA GAL GLC 17.6471
121 2BOS GLA GAL GLC NBU 17.6471
122 5L95 AMP 18.75
123 4QXB OGA 19.1176
124 3APT FAD 20
125 2FKA BEF 22.4806
126 3KYF 5GP 5GP 25.1082
127 4NMC FAD 33.4789
128 4NMC 2OP 33.4789
129 5CLO NS8 35.5932
130 4H6Q FAD 42.6282
131 4H6Q TFB 42.6282
132 2G37 FAD 44.6483
133 5M42 FMN 46.595
134 3HAZ FAD 48.7627
Pocket No.: 2; Query (leader) PDB : 4O8A; 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: 4o8a.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4O8A; Ligand: 2OP; Similar sites found with APoc: 64
This union binding pocket(no: 3) in the query (biounit: 4o8a.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 4ONA UW1 1.44628
2 3BWN PMP PHE 1.53453
3 3BWN PMP 1.53453
4 3E7O 35F 1.66667
5 1AJS PLA 1.94175
6 5MRH Q9Z 2.03785
7 3B1M KRC 2.12014
8 5EEH SAH 2.12766
9 5EEH P9P 2.12766
10 5G5W R8C 2.14286
11 6ADI 9UO 2.14797
12 4A6D SAM 2.32897
13 4P7X YCP 2.39726
14 4P7X AKG 2.39726
15 5OSW CIT 2.40137
16 4DK7 0KS 2.42915
17 3NNF AKG 2.61628
18 1CX4 CMP 2.62295
19 1JJE BYS 2.7027
20 5VC5 96M 2.76817
21 4QWT ACD 2.87356
22 2XUA SHF 3.00752
23 5TZ6 7OD 3.24675
24 4LZJ 22H 3.30033
25 4AQ0 DMJ 3.34789
26 2OBD PCW 3.57143
27 4C12 ADP 3.59281
28 5TPU TYD 3.59712
29 5W8E SXZ 3.61991
30 5W8E ADE 3.61991
31 3STD MQ0 3.63636
32 5W19 9TD 3.85439
33 3UYK 0CX 3.87597
34 3EMY IVA VAL VAL STA ALA STA 3.95137
35 2EVL GAL SPH EIC 4.30622
36 2ZC0 PMP 4.4226
37 1BC5 SAH 4.46097
38 5DLY 5D7 4.51128
39 6ECG PM9 4.61538
40 4QOM PYG 4.68432
41 2YOO K2B 5.15971
42 2EIX FAD 5.34979
43 6C6O ENG 5.38574
44 3QP8 HL0 5.43478
45 3W54 RNB 5.47112
46 3RK0 AMP 5.48523
47 5EJ2 NAD 6.16883
48 2RIF AMP 6.38298
49 1FP2 HMO 6.81818
50 2ZYJ PGU 7.30479
51 2GAG FAD 8.08081
52 2IUW AKG 8.40336
53 3R1V AZB 9.44882
54 3EWC MCF 10.5121
55 5FTW SAH 10.5469
56 2ZFZ ARG 11.3924
57 2F59 INI 11.465
58 6A5Y 9CR 12.2807
59 4NMC FAD 33.4789
60 4NMC 2OP 33.4789
61 4HEE 14R 40
62 4H6Q TFB 42.6282
63 4H6Q FAD 42.6282
64 2G37 FAD 44.6483
Pocket No.: 4; Query (leader) PDB : 4O8A; Ligand: 2OP; 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: 4o8a.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4O8A; Ligand: FAD; Similar sites found with APoc: 8
This union binding pocket(no: 5) in the query (biounit: 4o8a.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 2YPI PGA 3.64372
2 4OUJ LBT 4.23453
3 3UWB BB2 4.54545
4 1OFZ FUC 4.80769
5 1QB7 ADE 5.08475
6 3HQP FDP 6.41283
7 5F1V 3VN 6.73401
8 4LO2 GAL BGC 11.5646
Pocket No.: 6; Query (leader) PDB : 4O8A; Ligand: 2OP; Similar sites found with APoc: 1
This union binding pocket(no: 6) in the query (biounit: 4o8a.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3HX3 RET 4.74684
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