Receptor
PDB id Resolution Class Description Source Keywords
3NKT 2.35 Å EC: 1.13.11.4 CRYSTAL STRUCTURE OF SALICYLATE 1,2-DIOXYGENASE FROM PSEUDOA SALICYLATOXIDANS ADDUCTS WITH NAPHTHOATE PSEUDAMINOBACTER SALICYLATOXIDANS BETA-SANDWICH OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF SALICYLATE 1,2-DIOXYGENASE-SU ADDUCTS: A STEP TOWARDS THE COMPREHENSION OF THE ST BASIS FOR SUBSTRATE SELECTION IN CLASS III RING CLE DIOXYGENASES. J.STRUCT.BIOL. V. 177 431 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1HN A:370;
Valid;
none;
submit data
188.179 C11 H8 O3 c1ccc...
FE2 A:369;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
GOL A:371;
A:372;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3NKT 2.35 Å EC: 1.13.11.4 CRYSTAL STRUCTURE OF SALICYLATE 1,2-DIOXYGENASE FROM PSEUDOA SALICYLATOXIDANS ADDUCTS WITH NAPHTHOATE PSEUDAMINOBACTER SALICYLATOXIDANS BETA-SANDWICH OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF SALICYLATE 1,2-DIOXYGENASE-SU ADDUCTS: A STEP TOWARDS THE COMPREHENSION OF THE ST BASIS FOR SUBSTRATE SELECTION IN CLASS III RING CLE DIOXYGENASES. J.STRUCT.BIOL. V. 177 431 2012
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3NL1 - GTQ C7 H6 O4 c1cc(c(cc1....
2 3NJZ - SAL C7 H6 O3 c1ccc(c(c1....
3 3NKT - 1HN C11 H8 O3 c1ccc2c(c1....
4 4FAG - GTQ C7 H6 O4 c1cc(c(cc1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3NL1 - GTQ C7 H6 O4 c1cc(c(cc1....
2 3NJZ - SAL C7 H6 O3 c1ccc(c(c1....
3 3NKT - 1HN C11 H8 O3 c1ccc2c(c1....
4 4FAG - GTQ C7 H6 O4 c1cc(c(cc1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3NL1 - GTQ C7 H6 O4 c1cc(c(cc1....
2 3NJZ - SAL C7 H6 O3 c1ccc(c(c1....
3 3NKT - 1HN C11 H8 O3 c1ccc2c(c1....
4 4FAG - GTQ C7 H6 O4 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1HN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1HN 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3NKT; Ligand: 1HN; Similar sites found: 175
This union binding pocket(no: 1) in the query (biounit: 3nkt.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ME8 RVP 0.0004317 0.45177 1.3587
2 1Q3Q ANP 0.0003269 0.44271 1.3587
3 1GR0 NAD 0.0005112 0.44659 1.3624
4 1RP0 AHZ 0.001346 0.42933 1.40845
5 1WKL ATP 0.00231 0.41017 1.45985
6 4LCQ URQ 0.00003782 0.44099 1.63043
7 2YYJ FAD 0.001745 0.43158 1.63043
8 2YYJ 4HP 0.001745 0.43158 1.63043
9 1RSD PSB 0.009938 0.42878 1.65289
10 2ZI8 SDT 0.0007188 0.40263 1.66667
11 4JP3 CIT 0.000005739 0.47279 1.67364
12 1LGT BP3 0.003994 0.43344 1.6835
13 1DXY NAD 0.002577 0.42986 1.8018
14 2P8B NSK 0.001228 0.44736 1.90217
15 4AF0 IMP 0.000817 0.42234 1.90217
16 4AF0 MOA 0.0003725 0.40071 1.90217
17 2X61 CH 0.0006146 0.41796 1.93798
18 2X61 NGA GAL SIA 0.002983 0.41044 1.93798
19 4GLJ RHB 0.0009289 0.4036 2.0202
20 1KW6 BPY 0.0008075 0.43266 2.05479
21 4FR3 0V4 0.003246 0.41675 2.13675
22 1DRY AAG 0.006536 0.4419 2.16049
23 1TV5 N8E 0.000384 0.43488 2.17391
24 4IVG ANP 0.0003953 0.43458 2.17391
25 1TV5 ORO 0.001427 0.42105 2.17391
26 3O9P MHI 0.002849 0.4161 2.17391
27 2F2U M77 0.005902 0.41272 2.17391
28 1TV5 A26 0.001084 0.4075 2.17391
29 2BLE 5GP 0.0000276 0.48065 2.17984
30 1SAY PYR 0.0009808 0.45498 2.21607
31 4TMK T5A 0.001519 0.44533 2.34742
32 2GGH NLQ 0.0001738 0.43012 2.44565
33 1F8F NAD 0.001132 0.42296 2.44565
34 4B7J G39 0.0007187 0.40837 2.44565
35 2Y0I AKG 0.0011 0.44129 2.55682
36 1O9U ADZ 0.01276 0.43686 2.57143
37 3P3N AKG 0.0006653 0.46705 2.5788
38 4B7E OGA 0.001205 0.45273 2.5788
39 1H2K OGA 0.0005138 0.44355 2.5788
40 2XUM OGA 0.0005744 0.44155 2.5788
41 2WA4 069 0.001443 0.4177 2.5788
42 3CL7 HYN 0.0001124 0.4158 2.5974
43 4QN7 G39 0.0002478 0.42534 2.71739
44 1Y9Q MED 0.007065 0.41204 2.71739
45 3O03 NAP 0.0002267 0.44804 2.74914
46 3FPZ AHZ 0.0007977 0.44239 2.76074
47 1ZK4 NAP 0.0008522 0.44138 2.78884
48 1ZK4 AC0 0.0008522 0.44138 2.78884
49 3OIG NAD 0.0004762 0.43887 2.98913
50 3MMR ABH 0.0009283 0.42584 2.98913
51 3OIG IMJ 0.0003307 0.41872 2.98913
52 1G6O ADP 0.0009158 0.42604 3.0303
53 1AL8 FMN 0.0001989 0.4444 3.06407
54 1AL8 DHP 0.005249 0.40634 3.06407
55 1LTH NAD 0.0007885 0.42649 3.1348
56 3UC5 ATP 0.0005195 0.43678 3.18471
57 1I9G SAM 0.002138 0.40684 3.21429
58 1BDB NAD 0.0009083 0.43658 3.2491
59 3M0J OAF 0.0005607 0.40886 3.25733
60 2RDT 2RD 0.0001467 0.46104 3.26087
61 2RDT FMN 0.0002142 0.4471 3.26087
62 1V5F TPP 0.003512 0.44131 3.26087
63 1V5F FAD 0.003512 0.44131 3.26087
64 4KCF AKM 0.001242 0.41821 3.26087
65 3HPF GAE 0.0005453 0.41471 3.26087
66 1WL4 COA 0.001209 0.4129 3.26087
67 1ZFJ IMP 0.002508 0.40269 3.26087
68 1DRV A3D 0.0003364 0.43494 3.2967
69 4GJY OGA 0.0001712 0.46368 3.40426
70 1YBH FAD 0.0006474 0.44917 3.53261
71 2XD9 XD9 0.001974 0.44872 3.59281
72 1LDM NAD 0.0003957 0.44474 3.64742
73 4CMF PXG 0.001149 0.41931 3.72671
74 3V91 UPG 0.003378 0.40217 3.78007
75 2TOH HBI 0.00004891 0.42725 3.79009
76 2NLI FMN 0.0007803 0.43002 3.80435
77 1N6B DMZ 0.0003437 0.4235 3.80435
78 2IMP NAI 0.004459 0.41606 3.80435
79 2NLI LAC 0.004229 0.4068 3.80435
80 3VGL ANP 0.001787 0.40105 3.80435
81 4HPP GLU 0.001533 0.40076 3.80435
82 3Q3C NAD 0.00117 0.42081 4.01338
83 1P4C FMN 0.001097 0.43102 4.07609
84 4HZX G39 0.001121 0.4097 4.07609
85 3D2M COA 0.0122 0.40819 4.07609
86 4QN6 LNV 0.001864 0.40047 4.07609
87 5A2J ALA PRO ASP THR ARG PRO 0.04521 0.40521 4.09836
88 1RM4 NDP 0.002984 0.41192 4.1543
89 1EXB NDP 0.001141 0.43314 4.21687
90 4Q0P 0MK 0.004337 0.42269 4.23077
91 3EAU NDP 0.001306 0.43485 4.28135
92 3EAU PDN 0.001306 0.43485 4.28135
93 4A3R CIT 0.0002956 0.42296 4.34783
94 2C5S AMP 0.01208 0.40437 4.34783
95 1Z4V DAN 0.001311 0.40035 4.34783
96 2FWP ICR 0.0001818 0.42951 4.37158
97 2FWP CIT 0.0004171 0.41277 4.37158
98 1C1L GAL BGC 0.008569 0.43199 4.37956
99 1I2B NAD 0.01474 0.41217 4.45545
100 1I2B UPG 0.01474 0.41217 4.45545
101 1I2B USQ 0.01474 0.41217 4.45545
102 3MPB FRU 0.001801 0.40669 4.47154
103 3RO7 TDR 0.003818 0.42517 4.5283
104 3UXL CFI 0.001607 0.43618 4.61957
105 3MB5 SAM 0.0004979 0.43128 4.70588
106 4C25 13P 0.0001621 0.42203 4.71698
107 2P2V CSF 0.0004212 0.43367 4.86111
108 1PJ6 FOL 0.001116 0.41402 4.8913
109 2RHW C0E 0.0001947 0.45365 4.947
110 2GJ3 FAD 0.0002146 0.46111 5
111 1ZZ7 S0H 0.008987 0.40726 5.05051
112 1K97 ASP 0.009669 0.40524 5.16304
113 1K97 CIR 0.009669 0.40524 5.16304
114 4NVP 7CH 0.001078 0.40551 5.26316
115 2BGM NAJ 0.0005741 0.43449 5.43478
116 4G1V FAD 0.01609 0.40252 5.43478
117 1OMZ UD2 0.001349 0.41137 5.46075
118 2ZO9 MLI 0.003178 0.42123 5.47445
119 1T26 NAI 0.001791 0.43656 5.59006
120 1T26 GBD 0.001791 0.43656 5.59006
121 4Q3S X7A 0.0007635 0.40705 5.70652
122 1JQN DCO 0.00005997 0.40514 5.70652
123 1X1T NAD 0.003188 0.41764 5.76923
124 1WVC CTP 0.001234 0.43806 5.79151
125 2ET1 GLV 0.005186 0.41107 5.97015
126 3DJL FAD 0.008234 0.40666 5.97826
127 2HMT NAI 0.00002868 0.4699 6.25
128 3FSJ D7K 0.00509 0.40936 6.25
129 1A5Z FBP 0.00002115 0.41862 6.26959
130 1A5Z NAD 0.001541 0.41332 6.26959
131 1GQG DCD 0.001568 0.46769 6.28571
132 1GSA ADP 0.00007498 0.45625 6.32911
133 1GSA GSH 0.0001906 0.43645 6.32911
134 1LO8 4CA 0.00161 0.42247 6.38298
135 1D09 PAL 0.01174 0.41132 6.45161
136 4A8T PAO 0.001014 0.42929 6.48968
137 1EDO NAP 0.001884 0.42428 6.55738
138 4N02 FNR 0.0003367 0.43874 6.72269
139 1TUV VK3 0.04086 0.41049 7.01754
140 3K37 BCZ 0.00009216 0.47397 7.33696
141 1JA9 NDP 0.002811 0.41828 7.66423
142 1JA9 PYQ 0.0003697 0.41129 7.66423
143 2C1Q BTN 0.0003547 0.42552 7.93651
144 2R7K AMZ 0.004103 0.42404 8.03324
145 2R7K ACP 0.004103 0.42404 8.03324
146 1JQ5 NAD 0.001516 0.45077 8.15217
147 1N9L FMN 0.003011 0.40342 8.25688
148 1SS4 GSH 0.004208 0.48345 8.49673
149 4IAE 1DX 0.0001322 0.44974 8.99471
150 4GQB 0XU 0.00006039 0.46349 9.09091
151 4TSK NDP 0.003253 0.40918 9.14286
152 3MAG 3MA 0.00226 0.48517 9.44625
153 1SAZ ACP 0.001694 0.42968 9.44882
154 3CXO 1N5 0.00000856 0.46401 10.0543
155 3CXO 3LR 0.0001079 0.42733 10.0543
156 2OWZ F6P 0.0007274 0.41564 10.241
157 1RZM E4P 0.01621 0.41872 10.355
158 1VQ2 DDN 0.0006359 0.43618 10.8808
159 1OFH ADP 0.00303 0.41096 11.4943
160 3H9A PPY 0.0003756 0.47413 11.5226
161 1H2M OGA 0.0004697 0.47493 11.5385
162 2V5E SCR 0.0215 0.43229 11.8812
163 3H7J PPY 0.0006951 0.47271 12.3457
164 2BNF UTP 0.002037 0.40039 12.4481
165 4EKV BTN 0.0006769 0.40916 13.2075
166 1NVV GNP 0.0006723 0.43052 13.253
167 1NVU GTP 0.0001953 0.44844 13.8554
168 2FH5 GTP 0.003037 0.40001 14.0541
169 2QLX RM4 0.02268 0.41169 14.8148
170 4F8L GAL 0.04193 0.42384 16.5517
171 3WSJ MK1 0.001359 0.41511 18.9655
172 1OD6 PNS 0.003464 0.40434 19.375
173 4QM9 CYS 0.002038 0.41799 19.6532
174 4CCO OGA 0.01026 0.40446 25
175 3BY8 MLT 0.01698 0.41775 33.8028
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