Receptor
PDB id Resolution Class Description Source Keywords
1GQG 1.7 Å EC: 1.13.11.24 QUERCETIN 2,3-DIOXYGENASE IN COMPLEX WITH THE INHIBITOR DIETHYLDITHIOCARBAMATE ASPERGILLUS JAPONICUS OXIDOREDUCTASE DIOXYGENASE
Ref.: FUNCTIONAL ANALYSIS OF THE COPPER-DEPENDENT QUERCET 2,3-DIOXYGENASE.1.LIGAND-INDUCED COORDINATION CHANG PROBED BY X-RAY CRYSTALLOGRAPHY: INHIBITION, ORDERI EFFECT AND MECHANISTIC INSIGHTS BIOCHEMISTRY V. 41 7955 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CU A:1352;
B:1352;
C:1352;
D:1352;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
63.546 Cu [Cu+2...
DCD A:1351;
B:1351;
C:1351;
D:1351;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
149.278 C5 H11 N S2 CCN(C...
NAG A:1353;
A:1356;
A:1357;
B:1353;
B:1354;
B:1355;
B:1356;
C:1353;
C:1356;
C:1357;
D:1353;
D:1356;
D:1357;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG D:1354;
Part of Protein;
none;
submit data
408.404 n/a O=C(N...
NAG NAG BMA A:1354;
C:1354;
Part of Protein;
Part of Protein;
none;
none;
submit data
570.545 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GQG 1.7 Å EC: 1.13.11.24 QUERCETIN 2,3-DIOXYGENASE IN COMPLEX WITH THE INHIBITOR DIETHYLDITHIOCARBAMATE ASPERGILLUS JAPONICUS OXIDOREDUCTASE DIOXYGENASE
Ref.: FUNCTIONAL ANALYSIS OF THE COPPER-DEPENDENT QUERCET 2,3-DIOXYGENASE.1.LIGAND-INDUCED COORDINATION CHANG PROBED BY X-RAY CRYSTALLOGRAPHY: INHIBITION, ORDERI EFFECT AND MECHANISTIC INSIGHTS BIOCHEMISTRY V. 41 7955 2002
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1GQH - KOJ C6 H6 O4 C1=C(OC=C(....
2 1H1M - KMP C15 H10 O6 c1cc(ccc1C....
3 1H1I - QUE C15 H10 O7 c1cc(c(cc1....
4 1GQG - DCD C5 H11 N S2 CCN(CC)C(=....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1GQH - KOJ C6 H6 O4 C1=C(OC=C(....
2 1H1M - KMP C15 H10 O6 c1cc(ccc1C....
3 1H1I - QUE C15 H10 O7 c1cc(c(cc1....
4 1GQG - DCD C5 H11 N S2 CCN(CC)C(=....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1GQH - KOJ C6 H6 O4 C1=C(OC=C(....
2 1H1M - KMP C15 H10 O6 c1cc(ccc1C....
3 1H1I - QUE C15 H10 O7 c1cc(c(cc1....
4 1GQG - DCD C5 H11 N S2 CCN(CC)C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DCD; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DCD 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GQG; Ligand: DCD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1gqg.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1GQG; Ligand: DCD; Similar sites found: 207
This union binding pocket(no: 2) in the query (biounit: 1gqg.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4K55 H6P 0.00008469 0.52564 None
2 4NS0 PIO 0.01187 0.41292 None
3 5C5T AKG 0.009766 0.42199 1.31579
4 3ZDS HMQ 0.009397 0.41843 1.42857
5 3ACL 3F1 0.008386 0.40899 1.68919
6 3N9P OGA 0.003847 0.45062 1.71429
7 3N9Q OGA 0.003977 0.45004 1.71429
8 3PUR 2HG 0.0128 0.42275 1.71429
9 5JDA AMP 0.01932 0.41153 1.71429
10 1NSZ GLC 0.006823 0.42984 1.72911
11 2BWA GLC BGC 0.005025 0.43179 1.76211
12 1JG0 DDT 0.01766 0.40899 1.89394
13 5LVP ATP 0.01332 0.4033 1.92926
14 5I0U DCY 0.0001183 0.51153 2
15 5CAD PCA 0.004371 0.43862 2
16 4QCK ASD 0.002702 0.43573 2
17 1YKD CMP 0.002036 0.43293 2
18 2R5V HHH 0.009746 0.41354 2
19 4OJ8 AKG 0.00354 0.41492 2.04778
20 5W10 CMP 0.006808 0.40604 2.05128
21 4P7X YCP 0.004298 0.41843 2.05479
22 3URB DPF 0.002353 0.45986 2.14067
23 4JH6 FCN 0.005039 0.43646 2.17391
24 5IFK HPA 0.02565 0.40105 2.24359
25 4OCT AKG 0.01784 0.40472 2.25225
26 3Q60 ATP 0.000453 0.46688 2.28571
27 5F3I 5UJ 0.008902 0.4223 2.28571
28 3OPT AKG 0.01981 0.41206 2.28571
29 2YBP 2HG 0.02902 0.4017 2.28571
30 2Q8E OGA 0.03091 0.40004 2.28571
31 2OS2 OGA 0.03255 0.40003 2.28571
32 2WKQ FMN 0.0009351 0.44375 2.40964
33 2V5K OXM 0.003743 0.44873 2.43902
34 3NNT DQA 0.007928 0.42206 2.53623
35 2OG7 SIN 0.007239 0.43936 2.57143
36 3T7V MD0 0.007121 0.43377 2.57143
37 4WOE ADP 0.01104 0.42728 2.57143
38 3FW9 SLX 0.004203 0.41521 2.57143
39 1Q19 SSC 0.0298 0.40354 2.57143
40 2WQN ADP 0.01563 0.40368 2.58065
41 4R78 AMP 0.02433 0.40194 2.589
42 4J25 OGA 0.02367 0.40746 2.62009
43 4IAW LIZ 0.01073 0.4156 2.65957
44 5LDQ NAP 0.02824 0.40359 2.82486
45 4GCZ FMN 0.0003858 0.46056 2.85714
46 5UQD AKG 0.00365 0.44795 2.85714
47 4M26 AKG 0.01338 0.42126 2.85714
48 4AZT LY2 0.009856 0.41741 2.85714
49 3H9A PPY 0.0002259 0.51107 2.88066
50 3H7J PPY 0.0001014 0.50229 2.88066
51 2R09 4IP 0.02235 0.408 2.88184
52 2R0D 4IP 0.0207 0.40549 2.88184
53 2YIP YIO 0.02709 0.40546 2.89855
54 1KTG AMP 0.03615 0.40044 2.89855
55 3T4L ZEA 0.0006474 0.45516 2.96296
56 4KBA 1QM 0.01373 0.41451 3.02115
57 4MLN ODV 0.02461 0.40582 3.06122
58 2YMZ LAT 0.002749 0.43292 3.07692
59 3AVR OGA 0.008376 0.43034 3.14286
60 4B1L FRU 0.01478 0.40597 3.14286
61 1FAO 4IP 0.023 0.40735 3.1746
62 4NPL AKG 0.01639 0.41598 3.2
63 3IWD M2T 0.01856 0.40577 3.22581
64 4RYV ZEA 0.01792 0.40463 3.22581
65 2YKL NLD 0.002214 0.44436 3.30189
66 1I06 TZL 0.009097 0.42826 3.33333
67 2W5P CL8 0.01007 0.42965 3.3557
68 1G0C CBI 0.004323 0.44378 3.42857
69 4FFG 0U8 0.006298 0.4346 3.42857
70 1OJJ GLC GAL 0.0141 0.41394 3.42857
71 1QY1 PRZ 0.000322 0.4552 3.44828
72 5DKK FMN 0.001546 0.43421 3.44828
73 2HZQ STR 0.02667 0.40555 3.44828
74 4AFH L0B 0.002732 0.41625 3.47826
75 5SVV FMN 0.0003515 0.45786 3.64964
76 2ARC ARA 0.0006313 0.48179 3.65854
77 5DG2 GAL GLC 0.003956 0.4172 3.7037
78 4Y3O OGA 0.003759 0.45001 3.71429
79 4CCK OGA 0.004541 0.44321 3.71429
80 4CCN OGA 0.007849 0.43138 3.71429
81 4CCO OGA 0.009134 0.42817 3.71429
82 1S5O 152 0.01265 0.42333 3.71429
83 2INV FRU FRU 0.01481 0.41824 3.71429
84 1TT8 PHB 0.001019 0.41181 3.71429
85 5DA3 58V 0.01772 0.40487 3.77358
86 5D48 L96 0.0006019 0.42224 3.94737
87 2C91 TLA 0.01575 0.42482 4
88 2ZMF CMP 0.003665 0.41781 4
89 2I4O ATP 0.01295 0.41158 4
90 5TQZ GLC 0.02146 0.41127 4
91 2BP1 FLC 0.02725 0.40407 4
92 1GVE CIT 0.03152 0.40116 4
93 1Y7P RIP 0.001489 0.44127 4.03587
94 3ZJX BOG 0.0241 0.4094 4.15225
95 4BVA T3 0.003438 0.42913 4.1791
96 2GC0 PAN 0.0007238 0.45299 4.25532
97 3VY6 BGC BGC 0.002967 0.43478 4.25532
98 4EES FMN 0.000707 0.44488 4.34783
99 1GT4 UNA 0.002879 0.43022 4.40252
100 5IQT AKG 0.005628 0.40629 4.44444
101 1N5S ADL 0.005355 0.4179 4.46429
102 3WG3 A2G GAL NAG FUC 0.0004917 0.49669 4.49438
103 2Y0I AKG 0.0004501 0.4984 4.54545
104 3ITA AIC 0.007637 0.43153 4.57143
105 4QDF 30Q 0.004236 0.42256 4.57143
106 5DBX ANP 0.007225 0.41978 4.57317
107 2WA4 069 0.0001498 0.50027 4.58453
108 3P3N AKG 0.0003988 0.50008 4.58453
109 2XUM OGA 0.0004675 0.496 4.58453
110 4B7E OGA 0.0006553 0.48976 4.58453
111 3KP6 SAL 0.007013 0.43404 4.63576
112 1OIK AKG 0.01173 0.42469 4.65116
113 1ULE GLA GAL NAG 0.01847 0.41202 4.66667
114 2WT9 NIO 0.01334 0.4205 4.68085
115 1I82 BGC BGC 0.006486 0.43709 4.7619
116 4ZXA H8N 0.01164 0.41814 4.7619
117 2OVW CBI 0.01576 0.41149 4.85714
118 3G58 988 0.01854 0.40389 4.85714
119 3V1S 0LH 0.02719 0.40554 4.96894
120 5T7I LAT NAG GAL 0.007237 0.4355 5.16129
121 2Z6D FMN 0.001142 0.43996 5.38462
122 4BXF AKG 0.006889 0.4357 5.42857
123 5KJW 53C 0.01119 0.42399 5.42857
124 1YFS ALA 0.008968 0.42035 5.42857
125 3E7S AT2 0.01676 0.41973 5.42857
126 3T50 FMN 0.002952 0.42192 5.46875
127 5EFW FMN 0.001085 0.44094 5.51724
128 1LRH NLA 0.0005329 0.40515 5.52147
129 4Q0K GA3 0.004539 0.4252 5.55556
130 3SAO DBH 0.002224 0.47412 5.625
131 3GM5 CIT 0.01143 0.42424 5.66038
132 4CJN QNZ 0.01251 0.42351 5.71429
133 5JSP DQY 0.0001617 0.52279 5.97015
134 1MDC PLM 0.004032 0.40595 6.06061
135 4WUJ FMN 0.002986 0.42171 6.12245
136 1Y9Q MED 0.001184 0.47218 6.25
137 3NKT 1HN 0.001568 0.46769 6.28571
138 3RGA LSB 0.001686 0.44084 6.36042
139 4GJY OGA 0.001361 0.47107 6.38298
140 2XG5 EC2 0.01596 0.40479 6.42202
141 2XG5 EC5 0.01596 0.40479 6.42202
142 1C1L GAL BGC 0.005125 0.43697 6.56934
143 1EPB REA 0.001139 0.4486 6.70732
144 4CNO 9PY 0.009498 0.42799 6.74603
145 4YRD 3IT 0.0002437 0.50889 6.85714
146 4QM9 CYS 0.003178 0.44903 6.93642
147 5TVF CGQ 0.01511 0.41242 7.05882
148 4CPH LH4 0.0148 0.40114 7.08661
149 1UNQ 4IP 0.03352 0.40082 7.2
150 1H2K OGA 0.0004015 0.50009 7.31707
151 5TFZ 7BC 0.00004103 0.54138 7.33333
152 5VNF VAL THR SER VAL VAL 0.008958 0.42388 7.42857
153 1O4T OXL 0.001154 0.46123 7.5188
154 2PR5 FMN 0.0006457 0.45078 7.57576
155 3HQR OGA 0.01513 0.40436 7.72358
156 2Z6C FMN 0.0005265 0.45465 7.75194
157 1FHX 4IP 0.0279 0.40298 7.75194
158 3TAY MN0 0.0008169 0.41319 7.97546
159 2AGC DAO 0.01247 0.41662 8.02469
160 2D6M LBT 0.002536 0.44785 8.1761
161 1N9L FMN 0.000594 0.45237 8.25688
162 4XT2 43L 0.004018 0.40601 8.26446
163 3CBC DBS 0.02103 0.4126 8.28571
164 4WVW SLT 0.001824 0.45526 8.33333
165 5BVB DOG 0.005246 0.41831 8.33333
166 5I8T LAC 0.01341 0.41954 8.37989
167 4D1J DGJ 0.02123 0.40883 8.57143
168 3NZ1 3NY 0.02309 0.40672 8.85714
169 5OO5 UUA 0.002071 0.43676 8.87097
170 5NFB 8VT 0.01583 0.41435 9.09091
171 5JOP GAL BGC NAG GAL 0.01693 0.40992 9.13242
172 2QL9 CIT 0.002693 0.44589 9.27835
173 2WDQ CBE 0.02949 0.40176 9.30233
174 2VDF OCT 0.004429 0.40555 9.48617
175 3MPB FRU 0.00006101 0.51258 9.7561
176 3KFF XBT 0.001018 0.47736 9.87654
177 3KFF ZBT 0.001018 0.47736 9.87654
178 4REI 3MV 0.01696 0.41462 9.93377
179 4L4J NAG NAG BMA MAN NAG 0.01486 0.40516 9.95475
180 1DZK PRZ 0.00004928 0.51084 10.1911
181 2BOS GLA GAL 0.002496 0.46168 10.2941
182 2BOS GLA GAL GLC 0.003057 0.45325 10.2941
183 1GZW GAL BGC 0.005782 0.44021 10.4478
184 3P7N FMN 0.0006459 0.45078 10.8527
185 1ZZ7 S0H 0.003845 0.4476 11.1111
186 5DJT FMN 0.0008874 0.44475 11.4754
187 5DJU FMN 0.001201 0.43503 11.4754
188 1H2M OGA 0.0004231 0.49867 11.5385
189 5FUI APY 0.002477 0.42857 12.1212
190 1BHX ASP PHE GLU GLU ILE 0.002298 0.44845 12.381
191 2E27 AB0 0.008086 0.41743 13.4454
192 4YEF 4CQ 0.002733 0.47034 13.4831
193 4ZU4 4TG 0.001162 0.44821 14.1892
194 5H9Q TD2 0.01699 0.41792 14.1935
195 1J3R 6PG 0.0003236 0.40239 14.7368
196 1QKQ MAN 0.001351 0.42791 14.7887
197 2ET1 GLV 0.0001831 0.51978 15.9204
198 5FU3 BGC BGC BGC 0.03123 0.40303 16.9811
199 3LGS ADE 0.03008 0.40212 17.1429
200 3K3K A8S 0.007297 0.40144 18.4834
201 4R38 RBF 0.005338 0.40727 18.5714
202 1SLT NDG GAL 0.01111 0.41794 18.6567
203 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.0001103 0.4843 22.1239
204 5FQ0 FLC 0.00006745 0.54154 27.193
205 4YEE 4CQ 0.02324 0.4084 30
206 2G30 ALA ALA PHE 0.0001047 0.52976 31.25
207 2Q8C AKG 0.02885 0.40055 46.6667
Pocket No.: 3; Query (leader) PDB : 1GQG; Ligand: DCD; Similar sites found: 29
This union binding pocket(no: 3) in the query (biounit: 1gqg.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5A61 3PO 0.01014 0.41106 1.71429
2 3O2K DST 0.0264 0.40266 1.71429
3 1UA4 AMP 0.009422 0.40868 2
4 5DYO FLU 0.02937 0.40243 2.35849
5 1SZ0 M6P 0.01334 0.41427 2.57143
6 3A16 PXO 0.01112 0.40763 2.57143
7 3KV4 OGA 0.02703 0.40309 2.57143
8 1YHM AHD 0.01927 0.40976 2.85714
9 5FQK 6NT 0.004557 0.44517 2.97398
10 2DW7 SRT 0.01374 0.40867 3.14286
11 4GQP B40 0.02546 0.40233 3.21285
12 1I7E IBS 0.00131 0.47576 3.39623
13 5MX4 HPA 0.01838 0.40892 3.43348
14 4XCB AKG 0.003946 0.44525 3.44828
15 5NBW 8SK 0.003167 0.43514 3.73832
16 3PA8 IHP 0.01606 0.40946 3.93701
17 4Z3E GAL NGA GLA BGC GAL 0.02944 0.40081 4.0404
18 3WV6 GAL BGC 0.002304 0.43758 4.72973
19 3WV6 GAL GLC 0.005463 0.40553 4.72973
20 3H0L ADP 0.02051 0.40014 4.81172
21 5LUN OGA 0.02895 0.40058 4.85714
22 1WW5 SGA BGC 0.01119 0.42497 5
23 1M6P M6P 0.02661 0.40249 5.26316
24 2V0U FMN 0.001256 0.43627 5.47945
25 5L6G XYP 0.008731 0.42279 6
26 5KEW 6SB 0.002345 0.45973 6.25
27 2OFV 242 0.008824 0.40976 6.57143
28 4RJD TFP 0.02678 0.40282 7.57576
29 3MTX PGT 0.01179 0.40071 12.5828
Pocket No.: 4; Query (leader) PDB : 1GQG; Ligand: DCD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1gqg.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback