Receptor
PDB id Resolution Class Description Source Keywords
1F0X 1.9 Å EC: 1.1.1.28 CRYSTAL STRUCTURE OF D-LACTATE DEHYDROGENASE, A PERIPHERAL MEMBRANE RESPIRATORY ENZYME. ESCHERICHIA COLI OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURE OF D-LACTATE DEHYDROGENASE, A PERIPHERAL MEMBRANE RESPIRATORY ENZYME. PROC.NATL.ACAD.SCI.USA V. 97 9413 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:600;
B:1600;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1F0X 1.9 Å EC: 1.1.1.28 CRYSTAL STRUCTURE OF D-LACTATE DEHYDROGENASE, A PERIPHERAL MEMBRANE RESPIRATORY ENZYME. ESCHERICHIA COLI OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURE OF D-LACTATE DEHYDROGENASE, A PERIPHERAL MEMBRANE RESPIRATORY ENZYME. PROC.NATL.ACAD.SCI.USA V. 97 9413 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1F0X - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1F0X - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1F0X - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD; Similar ligands found: 119
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 6FA 0.794118 0.987654
6 DAL FAD PER 0.772414 0.951807
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 62F 0.572327 0.939024
12 F2N 0.566265 0.886364
13 FMN 0.543307 0.876543
14 FA9 0.526316 0.939759
15 6YU 0.516304 0.860215
16 CNV FAD 0.511905 0.908046
17 P6G FDA 0.511628 0.908046
18 FAD NBT 0.508876 0.83871
19 A2D 0.504065 0.875
20 P5F 0.491329 0.941176
21 FAD CNX 0.488506 0.8125
22 APR 0.488372 0.851852
23 AR6 0.488372 0.851852
24 AGS 0.484615 0.811765
25 SAP 0.484615 0.811765
26 M33 0.484375 0.864198
27 BA3 0.484127 0.875
28 FAD NBA 0.480663 0.802083
29 ATP 0.48062 0.851852
30 B4P 0.480315 0.875
31 ADP 0.480315 0.851852
32 AP5 0.480315 0.875
33 ANP 0.477273 0.831325
34 AQP 0.476923 0.851852
35 5FA 0.476923 0.851852
36 48N 0.469388 0.902439
37 OAD 0.467626 0.876543
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AD9 0.462121 0.831325
41 3OD 0.460993 0.876543
42 RBF 0.460938 0.790123
43 FB0 0.460606 0.835165
44 139 0.460526 0.858824
45 AP0 0.46 0.835294
46 A22 0.459854 0.864198
47 ACP 0.458015 0.853659
48 8QN 0.456522 0.864198
49 PRX 0.454545 0.831325
50 A1R 0.453237 0.86747
51 G3A 0.452055 0.902439
52 T5A 0.45098 0.872093
53 G5P 0.44898 0.902439
54 ATF 0.448529 0.821429
55 50T 0.44697 0.819277
56 ACQ 0.444444 0.853659
57 PAJ 0.442857 0.847059
58 ADQ 0.442857 0.853659
59 5AL 0.441176 0.864198
60 ADX 0.439394 0.775281
61 CA0 0.439394 0.853659
62 A4P 0.437909 0.831461
63 25L 0.4375 0.864198
64 P33 FDA 0.436464 0.817204
65 5SV 0.435714 0.793103
66 TXE 0.434211 0.890244
67 OMR 0.434211 0.818182
68 ABM 0.434109 0.829268
69 A 0.433071 0.82716
70 AMP 0.433071 0.82716
71 4AD 0.432624 0.855422
72 ADJ 0.432258 0.818182
73 BIS 0.430556 0.802326
74 SRA 0.429688 0.788235
75 AFH 0.42953 0.825581
76 TXD 0.427632 0.890244
77 NXX 0.427632 0.865854
78 UP5 0.427632 0.878049
79 DND 0.427632 0.865854
80 6V0 0.427632 0.857143
81 SRP 0.42446 0.843373
82 PR8 0.423611 0.837209
83 TAT 0.423358 0.821429
84 AMO 0.422535 0.865854
85 PTJ 0.42069 0.835294
86 FYA 0.42069 0.864198
87 TXA 0.42069 0.865854
88 CNA 0.420382 0.865854
89 00A 0.41958 0.823529
90 AHX 0.41958 0.835294
91 MAP 0.41844 0.811765
92 NAI 0.418301 0.845238
93 AU1 0.41791 0.831325
94 AP2 0.416667 0.843373
95 A12 0.416667 0.843373
96 25A 0.415493 0.851852
97 AMP MG 0.415385 0.785714
98 COD 0.415094 0.842697
99 ADP BEF 0.414815 0.77907
100 BEF ADP 0.414815 0.77907
101 4TC 0.412903 0.879518
102 APC 0.411765 0.843373
103 NB8 0.410959 0.835294
104 ME8 0.410959 0.806818
105 1ZZ 0.410959 0.806818
106 4UW 0.409091 0.825581
107 NAX 0.409091 0.837209
108 RBY 0.408759 0.843373
109 ADV 0.408759 0.843373
110 ADP MG 0.407407 0.797619
111 P1H 0.405882 0.818182
112 OOB 0.405594 0.864198
113 A A 0.40411 0.829268
114 LAD 0.40411 0.825581
115 UPA 0.403846 0.86747
116 4UU 0.401316 0.833333
117 A3D 0.401235 0.876543
118 DLL 0.4 0.864198
119 XAH 0.4 0.806818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1F0X; Ligand: FAD; Similar sites found: 79
This union binding pocket(no: 1) in the query (biounit: 1f0x.bio2) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1WUW TSU 0.01824 0.44501 None
2 2UUU PL3 0.00000000139 0.63668 1.40105
3 2UUU FAD 0.00000000139 0.63668 1.40105
4 1E8G FCR 0.000006817 0.47166 1.42857
5 1E8G FAD 0.00000745 0.46621 1.42857
6 4P8K 38C 0.00000001148 0.51936 1.45833
7 4P8K FAD 0.00000001148 0.51936 1.45833
8 2IVD ACJ 0.02673 0.41026 1.46444
9 2F2U M77 0.04454 0.40217 1.99005
10 2CYB TYR 0.02066 0.43059 2.16718
11 2X1L ADN 0.01794 0.42291 2.48092
12 2I0K FAD 0.00000001925 0.58742 2.49554
13 3SQP 3J8 0.03788 0.41315 2.51046
14 3B9Z CO2 0.02367 0.42002 2.57732
15 4EZD SEY 0.0129 0.422 2.60417
16 4JB1 FAD 0.000002989 0.51114 2.64706
17 4JB1 NAP 0.000002845 0.51068 2.64706
18 5OFW 9TW 0.02058 0.42144 2.69058
19 4BHN BH9 0.01826 0.4026 2.69461
20 2Z9V PXM 0.04961 0.40691 2.80612
21 3FIU AMP 0.04237 0.40332 2.81124
22 5LX9 OLB 0.01842 0.41496 2.9316
23 3M0J OAF 0.04234 0.40334 2.9316
24 3SBD GNP 0.01152 0.40068 3.20856
25 5DMZ ADP 0.02138 0.40527 3.28767
26 4UX9 ANP 0.01688 0.40416 3.2967
27 1PZM 5GP 0.04563 0.40515 3.31754
28 5DNC ASN 0.03297 0.41278 3.3275
29 5G5G FAD 0.00002044 0.4728 3.49345
30 4P6G 2FZ 0.03272 0.40924 3.53982
31 1TV5 ORO 0.04553 0.41153 3.61174
32 1FIQ FAD 0.00001419 0.46184 3.65297
33 3NRZ FAD 0.00002424 0.47566 3.65854
34 4XDY HIO 0.04103 0.41274 3.67776
35 4XPL ACO 0.007545 0.42687 3.68098
36 5JZJ AN2 0.02527 0.40486 3.7037
37 2Q4W FAD 0.0000006661 0.50748 4.00763
38 5AE2 FAD 0.000000002331 0.46696 4.02802
39 5AE2 FYC 0.000000002331 0.46696 4.02802
40 3HRD FAD 0.000006165 0.49098 4.05405
41 3W8X FAD 0.0001587 0.44512 4.05983
42 5HTX ADP 0.04603 0.40142 4.32802
43 3PA8 621 0.04377 0.40993 4.33071
44 1ZN7 HSX 0.02154 0.41876 4.44444
45 4JWF SAH 0.004853 0.41953 4.60829
46 1VBO MAN MAN MAN 0.01604 0.43063 4.69799
47 3CQL NAG 0.02389 0.42723 4.93827
48 2DVZ GLU 0.0322 0.40961 5.41401
49 4UXM BE7 0.0219 0.4184 6.06061
50 3LL5 IP8 0.02366 0.42451 6.4257
51 1LOB MMA 0.04375 0.40614 6.62983
52 5LWY OLB 0.0273 0.40641 7.47664
53 4AUT FAD 0.00000001213 0.58007 7.47863
54 4P83 U5P 0.01502 0.42694 7.69231
55 4CFU 2WC 0.02103 0.41208 7.92079
56 1FFU FAD 0.0000121 0.47061 7.97546
57 1TLG GAL 0.02772 0.40667 8
58 4BCN T9N 0.04075 0.40084 8
59 4I67 G G G RPC 0.02831 0.41255 8.04598
60 5FBK TCR 0.03823 0.41319 8.27465
61 1N62 FAD 0.000005483 0.48846 8.43373
62 2FT0 ACO 0.03018 0.40107 8.51064
63 4Y8D 49J 0.04985 0.40679 8.57143
64 1XTT U5P 0.0163 0.41418 8.7963
65 2VZ6 FEF 0.01206 0.4279 9.26518
66 4RW3 SHV 0.03488 0.40448 9.27152
67 4AUA 4AU 0.01908 0.41083 9.63222
68 2GQT FAD 0.00006238 0.46696 9.70149
69 1LNX URI 0.001958 0.48682 9.87654
70 4Q5H ANP 0.0187 0.40806 10.3448
71 1D8C GLV 0.03922 0.40848 11.0333
72 1T3Q FAD 0.00001056 0.47555 11.1111
73 1HSK FAD 0.000001262 0.52193 11.3497
74 1RM6 FAD 0.00000197 0.49356 11.8012
75 5X8I SQZ 0.003302 0.45204 12.1387
76 3VPB ADP 0.006541 0.41114 12.5
77 2MBR FAD 0.00005044 0.47324 12.6471
78 2MBR EPU 0.00006958 0.46719 12.6471
79 4YVN EBS 0.04796 0.40834 13.0604
Pocket No.: 2; Query (leader) PDB : 1F0X; Ligand: FAD; Similar sites found: 15
This union binding pocket(no: 2) in the query (biounit: 1f0x.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4TO8 FLC 0.02098 0.40755 1.71233
2 4XFR CIT 0.02205 0.42268 2.10773
3 1U4J MAN 0.04189 0.41049 3.38983
4 4BQS ADP 0.04876 0.40009 3.40909
5 5U83 ZN8 0.036 0.41464 3.77358
6 4N14 WR7 0.01557 0.43659 3.82166
7 2F5X ASP 0.03224 0.41728 4.80769
8 3UEC ALA ARG TPO LYS 0.04126 0.41379 6.84932
9 4JBL MET 0.02801 0.42065 7.66962
10 4Y85 499 0.02902 0.40191 8.13253
11 4X7Q 3YR 0.03421 0.40148 11.5385
12 1I7A PHE 0.007806 0.42652 12.6126
13 1YZN GNP 0.009126 0.40241 18.3784
14 1M2Z BOG 0.0392 0.43569 19.0476
15 3OGN 3OG 0.02737 0.40013 25
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