Receptor
PDB id Resolution Class Description Source Keywords
3DJL 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ALKYLATION RESPONSE PROTEIN E. COLI AID ESCHERICHIA COLI ALPHA HELIX BETA-BARREL FAD FLAVOPROTEIN OXIDOREDUCTASE
Ref.: STRUCTURE AND DNA BINDING OF ALKYLATION RESPONSE PR AIDB. PROC.NATL.ACAD.SCI.USA V. 105 15299 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:601;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
FAD A:602;
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
3DJL 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ALKYLATION RESPONSE PROTEIN E. COLI AID ESCHERICHIA COLI ALPHA HELIX BETA-BARREL FAD FLAVOPROTEIN OXIDOREDUCTASE
Ref.: STRUCTURE AND DNA BINDING OF ALKYLATION RESPONSE PR AIDB. PROC.NATL.ACAD.SCI.USA V. 105 15299 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3DJL - 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 1068 families.
1 3DJL - 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 922 families.
1 3DJL - 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 : 3DJL; Ligand: FAD; Similar sites found: 170
This union binding pocket(no: 1) in the query (biounit: 3djl.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QV9 QV7 0.03975 0.42526 1.2024
2 3O2K QRP 0.02829 0.42057 1.26582
3 2YYJ FAD 0.0007197 0.4146 1.4553
4 3ITJ CIT 0.009658 0.45546 1.47929
5 1UGX GAL MGC 0.001736 0.42481 1.50376
6 4MOB ADP 0.002315 0.45503 1.50602
7 2C0U FAD NBT 0.00185 0.4044 1.59453
8 1V6A TRE 0.03975 0.42526 1.80723
9 1FWY UD1 0.0003976 0.43746 1.81269
10 1QS8 IVA VAL VAL STA ALA STA 0.007024 0.42941 1.82371
11 4RJK PYR 0.0294 0.46815 1.84843
12 2QF7 COA 0.04512 0.40461 1.97425
13 4G87 UD1 0.0003087 0.40774 2.03327
14 2Q1A 2KT 0.0003952 0.46774 2.04778
15 4HE2 AMP 0.001233 0.42434 2.07101
16 4Q3S X7A 0.009669 0.40667 2.07792
17 1WRA PC 0.0376 0.43592 2.27273
18 4QN6 LNV 0.0019 0.40419 2.30179
19 2GN2 C5P 0.0002709 0.49187 2.33918
20 3K3G MMU 0.00633 0.46285 2.35294
21 1RZM E4P 0.01926 0.4516 2.36686
22 1DRV A3D 0.0002248 0.40808 2.5641
23 1U5R ATP 0.04655 0.40105 2.58621
24 3I8P 840 0.02019 0.41679 2.5878
25 4QCK ASD 0.01006 0.40604 2.59067
26 1XX4 BAM 0.004921 0.46826 2.68199
27 1V8K ANP 0.0004978 0.43719 2.68293
28 1HDG NAD 0.01287 0.40218 2.71084
29 3SIX GDP 0.009118 0.43924 2.72727
30 4FUA PGH 0.008749 0.40573 2.7907
31 1A5Z OXM 0.0007586 0.53514 2.82132
32 1A5Z FBP 0.0002255 0.4857 2.82132
33 1A5Z NAD 0.0004175 0.40142 2.82132
34 1TV5 N8E 0.0001252 0.50074 2.93454
35 1TV5 ORO 0.006054 0.43738 2.93454
36 1TV5 A26 0.006959 0.42014 2.93454
37 1JQN DCO 0.003567 0.40466 2.94451
38 1I2L DCS 0.01772 0.41003 2.97398
39 2F2U M77 0.005422 0.45381 2.98507
40 2Y6P CTP 0.03704 0.41509 2.99145
41 2J5S KTA 0.00571 0.43309 3.04183
42 1YBQ BDH 0.001045 0.41649 3.07692
43 1ONX ASP 0.00624 0.41091 3.07692
44 2JBH 5GP 0.03378 0.42067 3.11111
45 3VGL BGC 0.002848 0.41753 3.11526
46 4K30 NLG 0.03276 0.41759 3.125
47 2P2V CSF 0.0003096 0.40068 3.125
48 3UXL CFI 0.0001134 0.4295 3.13316
49 2PP3 LGT 0.0009542 0.41295 3.26633
50 1Y1A GSH 0.03104 0.46596 3.27869
51 1KYQ NAD 0.03618 0.40015 3.28467
52 3HPF GAE 0.001402 0.41261 3.32481
53 1BGV GLU 0.001071 0.40924 3.34076
54 3TKA CTN 0.01622 0.46859 3.45821
55 2XDQ MGX 0.03762 0.44722 3.47826
56 2QLU ADE 0.01886 0.43619 3.50318
57 2OFE NAG 0.03655 0.43166 3.52113
58 2IVD ACJ 0.03862 0.40356 3.55649
59 4M5P MLA 0.01079 0.48645 3.6855
60 2EB5 OXL 0.04177 0.42861 3.74532
61 2Z5Y HRM 0.003732 0.41355 3.89864
62 1F5F DHT 0.01666 0.41713 3.90244
63 1SS4 GSH 0.009335 0.50418 3.92157
64 1NHZ 486 0.01722 0.40504 3.92857
65 2W24 LYS 0.007468 0.40332 4
66 3SHR CMP 0.0151 0.43324 4.01338
67 1J2Z SOG 0.04142 0.40182 4.07407
68 2Z9V PXM 0.04521 0.41835 4.08163
69 4P4T GDP 0.01362 0.41764 4.16667
70 2IZ1 ATR 0.01836 0.44728 4.21941
71 1SQ5 ADP 0.01468 0.42991 4.22078
72 1SQ5 PAU 0.04148 0.4202 4.22078
73 1O9U ADZ 0.02786 0.4548 4.28571
74 4B9E FAH 0.004674 0.48453 4.31894
75 1G8S MET 0.04682 0.42599 4.34783
76 1F7K UMP 0.002459 0.42377 4.41176
77 1S8F GDP 0.004545 0.41577 4.51977
78 2ZO9 MLI 0.02092 0.42478 4.74453
79 1A8S PPI 0.008551 0.44255 4.7619
80 1MXI SAH 0.006447 0.43094 5
81 1MVQ MMA 0.001192 0.42482 5.08475
82 1WKL ADP 0.01086 0.42167 5.10949
83 2WLT ASP 0.00257 0.41904 5.12048
84 4KCT PYR 0.04701 0.41374 5.21042
85 1JH7 UVC 0.001597 0.40424 5.29101
86 2HFK E4H 0.02225 0.43355 5.32915
87 1GXU 2HP 0.003146 0.43333 5.49451
88 1I52 CTP 0.007847 0.40031 5.50847
89 3TI8 LNV 0.0007555 0.41134 5.56962
90 3QDT A2G GAL 0.005834 0.48627 5.59441
91 3QDY A2G GAL 0.02312 0.45311 5.59441
92 1I0Z OXM 0.01051 0.47921 5.70571
93 2FH5 GTP 0.006324 0.42795 5.73013
94 3NOJ PYR 0.02468 0.42265 5.88235
95 3A1I UNU 0.02499 0.42308 5.9501
96 3NKT 1HN 0.008234 0.40666 5.97826
97 2C2A ADP 0.02491 0.40978 6.20155
98 1Z44 FMN 0.04105 0.40644 6.21302
99 1QD0 RR6 0.03877 0.41076 6.25
100 2DDH FAD 0.00000005151 0.55271 6.28466
101 2DDH HXD 0.00006523 0.40685 6.28466
102 2V5E SCR 0.005397 0.50439 6.5
103 1RYH GNP 0.02901 0.40316 6.89655
104 2NVK NAP 0.03558 0.42351 6.96721
105 1E4E ADP 0.02125 0.40969 6.99708
106 4C81 CDP 0.02563 0.40222 7.06522
107 1LSS NAD 0.01351 0.41186 7.14286
108 3NGU ADP 0.02033 0.41999 7.28477
109 2D2I NAP 0.01134 0.40668 7.36842
110 3P7I P7I 0.01558 0.44114 7.47664
111 1HV9 UD1 0.00216 0.41392 7.67544
112 1F74 NAY 0.02791 0.40081 7.84983
113 1T0S BML 0.01228 0.46837 7.87879
114 1SJD NPG 0.006104 0.41657 7.88043
115 1QDS PGA 0.01508 0.43328 7.96813
116 1ZJ6 G3D 0.03015 0.41574 8.02139
117 1MZV AMP 0.04642 0.41049 8.08511
118 2NZ2 ASP 0.0002083 0.53236 8.23245
119 2NZ2 CIR 0.000461 0.45077 8.23245
120 2ZWS PLM 0.00567 0.51278 8.31793
121 1SJW NGV 0.0347 0.40661 8.33333
122 3DER ALA LYS 0.02183 0.40366 8.4058
123 2ET1 GLV 0.0004632 0.41972 8.45771
124 4IMG NGF 0.003312 0.43917 8.53242
125 4IEN COA 0.002341 0.40925 8.58896
126 4IEN GDP 0.00916 0.40382 8.58896
127 5RHN 8BR 0.02884 0.41009 8.69565
128 1FNZ A2G 0.001934 0.44141 8.86076
129 2IYG FMN 0.04429 0.40811 8.87097
130 3MKH FAD 0.000732 0.41989 9.13242
131 4JP3 CIT 0.001369 0.41775 9.20502
132 3IB1 IMN 0.02025 0.42643 9.27536
133 1JN2 SFP 0.002243 0.46202 9.2827
134 1PEA ACM 0.01104 0.47095 9.35065
135 1QO0 BMD 0.0244 0.44085 9.69388
136 2QV7 ADP 0.008474 0.43299 9.79228
137 1NNS ASP 0.04604 0.41065 9.81595
138 2GNK ATP 0.00372 0.40989 9.82143
139 4E13 NAD 0.00207 0.44372 10.6007
140 3VOZ 04A 0.005611 0.43694 10.7937
141 1N9L FMN 0.0276 0.40501 11.0092
142 3S9K CIT 0.02864 0.47438 11.0169
143 1W07 FAD 0.000902 0.41423 12.0148
144 3F81 STT 0.0225 0.46017 13.1148
145 1ULE GLA GAL NAG 0.03057 0.43573 14
146 1CKM GTP 0.01628 0.43583 14.2424
147 43CA NPO 0.00257 0.53815 15.0442
148 3CH5 GDP 0.0007653 0.42569 15.3846
149 1NU4 MLA 0.03703 0.41875 17.5258
150 1CFV E3G 0.01476 0.40003 17.6471
151 2WL9 MBD 0.005421 0.41847 17.7049
152 4KCF FMN 0.00003797 0.53901 19.6035
153 5D6C 57S 0.02672 0.45585 20.0893
154 3B96 FAD 0.000000000001822 0.72301 21.9963
155 5AHS FAD 0.03127 0.44296 26.4339
156 3GQT UFO 0.0184 0.41657 27.0677
157 2R0N FAD 0.000000001517 0.6176 28.1726
158 2R0N TGC 0.00000001488 0.50069 28.1726
159 1EGD FAD 0.0000005438 0.53598 30.0505
160 1UDY CS8 0.000002621 0.42009 30.0505
161 1RX0 FAD 0.000005046 0.48625 30.5344
162 4L1F FAD 0.000009254 0.49131 31.3316
163 3MPI GRA 0.000000005806 0.62407 32.7456
164 3MPI FAD 0.000000001236 0.61666 32.7456
165 1R2J FAD 0.00000007026 0.67048 32.7869
166 1JQI FAD 0.00000009166 0.55487 34.5361
167 1UKW FAD 0.000000001795 0.70924 34.5646
168 3PFD FDA 0.0000008426 0.50928 35.369
169 1BUC FAD 0.00000000007358 0.67006 36.2924
170 1BUC CAA 0.008121 0.40505 36.2924
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