Receptor
PDB id Resolution Class Description Source Keywords
2Q4W 1.7 Å EC: 1.5.99.12 ENSEMBLE REFINEMENT OF THE PROTEIN CRYSTAL STRUCTURE OF CYTO OXIDASE/DEHYDROGENASE (CKX) FROM ARABIDOPSIS THALIANA AT5G2 ARABIDOPSIS THALIANA ENSEMBLE REFINEMENT REFINEMENT METHODOLOGY DEVELOPMENT AT5CYTOKININ OXIDASE/DEHYDROGENASE CKX STRUCTURAL GENOMICS STRUCTURE INITIATIVE PSI CENTER FOR EUKARYOTIC STRUCTURALGENOMICS CESG OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF ARABIDOPSIS THALIANA CYTOKININ DEHYDROGENASE. PROTEINS V. 70 303 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:701;
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
2Q4W 1.7 Å EC: 1.5.99.12 ENSEMBLE REFINEMENT OF THE PROTEIN CRYSTAL STRUCTURE OF CYTO OXIDASE/DEHYDROGENASE (CKX) FROM ARABIDOPSIS THALIANA AT5G2 ARABIDOPSIS THALIANA ENSEMBLE REFINEMENT REFINEMENT METHODOLOGY DEVELOPMENT AT5CYTOKININ OXIDASE/DEHYDROGENASE CKX STRUCTURAL GENOMICS STRUCTURE INITIATIVE PSI CENTER FOR EUKARYOTIC STRUCTURALGENOMICS CESG OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF ARABIDOPSIS THALIANA CYTOKININ DEHYDROGENASE. PROTEINS V. 70 303 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2Q4W - 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 2Q4W - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4OAL - 245 C12 H10 Cl N3 O c1ccc(cc1)....
2 5HMR ic50 = 35 uM FDZ C10 H7 F3 N4 O2 S c1cc(cc(c1....
3 5HHZ - ZME C10 H9 N5 Cc1ccn(c1)....
4 5HQX ic50 = 120 uM EDZ C11 H12 N4 O2 S c1ccc(c(c1....
5 4O95 - 245 C12 H10 Cl N3 O c1ccc(cc1)....
6 2Q4W - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 1W1Q - ZIP C10 H13 N5 CC(=CCNc1c....
8 2QKN ic50 = 18 uM 245 C12 H10 Cl N3 O c1ccc(cc1)....
9 2QPM ic50 = 42 uM 246 C13 H12 Cl N3 O c1ccc(cc1)....
10 3KJM ic50 = 1.5 uM 245 C12 H10 Cl N3 O c1ccc(cc1)....
11 1W1S - EMU C12 H11 N5 c1ccc(cc1)....
12 1W1R - ZEA C10 H13 N5 O C/C(=CCNc1....
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 : 2Q4W; Ligand: FAD; Similar sites found: 109
This union binding pocket(no: 1) in the query (biounit: 2q4w.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2X1L ADN 0.04766 0.40031 1.14504
2 4PPF FLC 0.008759 0.45684 1.71429
3 2MBR FAD 0.00006201 0.48191 1.76471
4 2MBR EPU 0.0001349 0.46797 1.76471
5 3LRE ADP 0.02569 0.42169 1.97183
6 2TOH HBI 0.04492 0.4063 2.04082
7 2WPW ACO 0.023 0.40285 2.0649
8 2F2U M77 0.009782 0.43239 2.23881
9 1WD4 AHR 0.02128 0.41896 2.28216
10 1XX4 BAM 0.02078 0.42138 2.29885
11 2Z48 NGA 0.007882 0.4339 2.31481
12 4JB1 FAD 0.00001183 0.50318 2.35294
13 4JB1 NAP 0.00001126 0.50285 2.35294
14 1JI0 ATP 0.0243 0.42006 2.5
15 1I7E IBS 0.03076 0.41742 2.64151
16 1XTT U5P 0.0257 0.40051 2.77778
17 1U59 STU 0.01051 0.41579 2.78746
18 3L6C MLI 0.02686 0.41488 2.94985
19 5AHS SIN 0.02572 0.41544 2.99252
20 4AU8 Z3R 0.004553 0.44942 3.04054
21 1PZM 5GP 0.0128 0.43062 3.05344
22 4IEE AGS 0.03631 0.40663 3.06122
23 4Q3S X7A 0.02968 0.40064 3.11688
24 3HMO STU 0.01755 0.40852 3.21637
25 3UN3 G16 0.001925 0.42669 3.25815
26 3NHB ADP 0.04777 0.40625 3.26797
27 1HGX 5GP 0.003519 0.46009 3.27869
28 3M89 GSP 0.03219 0.40219 3.27869
29 4P83 U5P 0.00691 0.44014 3.2967
30 2CBZ ATP 0.008896 0.44484 3.37553
31 1G6H ADP 0.01756 0.43154 3.50195
32 4NZ6 DGL 0.04139 0.40843 3.51438
33 4AG5 ADP 0.04184 0.40882 3.57143
34 2O2C G6Q 0.02261 0.40321 3.62595
35 2I0K FAD 0.0000000003643 0.63761 3.81679
36 2GN3 MMA 0.04897 0.40291 3.96825
37 2PS1 ORO 0.001946 0.47358 3.9823
38 2PS1 PRP 0.009722 0.41091 3.9823
39 1F0X FAD 0.0000006661 0.50748 4.00763
40 2BES RES 0.03295 0.40168 4.06977
41 3LGS ADE 0.04088 0.40829 4.11985
42 2VZ6 FEF 0.02852 0.40842 4.15335
43 1GOJ ADP 0.02358 0.42441 4.22535
44 1V0O INR 0.01137 0.41093 4.51389
45 4K79 GAL A2G 0.0448 0.40554 4.54545
46 2HY0 306 0.02274 0.40983 4.65839
47 1FUI FOC 0.03602 0.41073 5.15267
48 2JBH 5GP 0.01173 0.4326 5.33333
49 5G5G FAD 0.00008229 0.46336 5.34591
50 1T3Q FAD 0.0001277 0.43483 5.35714
51 3BPX SAL 0.04143 0.4043 5.40541
52 1N62 FAD 0.00007834 0.46034 5.42169
53 1XXR MAN 0.0185 0.42343 5.59006
54 3HRD FAD 0.00004986 0.47141 5.625
55 4Y8D 49J 0.02046 0.40214 5.71429
56 3TY3 GGG 0.03427 0.4112 5.7377
57 2HXW FLC 0.0252 0.41919 5.90717
58 4YMJ 4EJ 0.0224 0.4226 5.92105
59 3MBI HSX 0.04572 0.40128 5.92335
60 3LL5 IP8 0.01398 0.43069 6.0241
61 1G6O ADP 0.02783 0.40203 6.06061
62 3NRZ FAD 0.0001884 0.43665 6.09756
63 1JJ7 ADP 0.0207 0.42701 6.15385
64 3RE4 TO1 0.02256 0.4137 6.20155
65 1RM6 FAD 0.000008833 0.45903 6.21118
66 1MZV AMP 0.002415 0.46352 6.38298
67 2OX9 GAL NAG FUC 0.03352 0.40291 6.42857
68 2WGH DTP 0.00319 0.45265 6.48855
69 4BCN T9N 0.01445 0.41977 6.48855
70 4CFU 2WC 0.01824 0.41109 6.48855
71 2X2T GAL NGA 0.02915 0.4077 7.18954
72 2W58 ADP 0.01541 0.43337 7.42574
73 2AWN ADP 0.007188 0.45313 7.61155
74 1X9I G6Q 0.03095 0.40306 7.61589
75 3EUF BAU 0.01437 0.4162 7.62195
76 3GGF GVD 0.01068 0.42253 7.6412
77 1FFU FAD 0.0002099 0.4311 7.97546
78 4O48 ASP 0.0137 0.43387 8.13253
79 1DQN IMU 0.02501 0.41524 8.26087
80 2PW0 TRC 0.03146 0.41361 8.31234
81 1FIQ FAD 0.000131 0.44675 8.6758
82 3B6C SDN 0.02636 0.41813 8.97436
83 3F81 STT 0.04613 0.40808 9.28962
84 1WAP TRP 0.02401 0.4052 9.33333
85 2F5X ASP 0.01073 0.44031 9.9359
86 3B9Q MLI 0.006627 0.4323 10.2649
87 4PU6 ASP 0.01274 0.43525 10.6599
88 4WZ6 ATP 0.02177 0.42449 10.6897
89 2HYR BGC GLC 0.01607 0.41244 11.4754
90 2GUC MAN 0.01492 0.41236 11.4754
91 2NU5 NAG 0.02174 0.40102 11.4754
92 2GQT FAD 0.000001842 0.53742 11.5672
93 1E8G FCR 0.0001251 0.42146 13.3588
94 1E8G FAD 0.0001248 0.41833 13.3588
95 5IDB BMA 0.0323 0.40057 13.3803
96 5IDB MAN 0.0323 0.40057 13.3803
97 4P8K 38C 0.0000000004125 0.67383 14.375
98 4P8K FAD 0.0000000004125 0.54439 14.375
99 2UUU FAD 0.00000004415 0.60073 14.5038
100 2UUU PL3 0.00000004415 0.60073 14.5038
101 1HSK FAD 0.0000005532 0.52523 15.6442
102 1J2Z SOG 0.02324 0.41694 15.9259
103 5AE2 FAD 0.00000006017 0.61284 16.0305
104 5AE2 FYC 0.00000006017 0.61284 16.0305
105 4AUT FAD 0.0000000004149 0.65343 16.2393
106 3W8X FAD 0.0000002597 0.56048 17.9487
107 4RL4 PPV 0.03562 0.41345 18.8679
108 1GXU 2HP 0.001908 0.4673 23.0769
109 1LNX URI 0.008135 0.44763 40.7407
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