Receptor
PDB id Resolution Class Description Source Keywords
5FLJ 1.82 Å EC: 1.13.11.24 ENZYME-SUBSTRATE-DIOXYGEN COMPLEX OF NI-QUERCETINASE STREPTOMYCES SP. OXIDOREDUCTASE DIOXYGENASE NICKEL STREPTOMYCES NI-QUERCEDIOXYGEN
Ref.: QUERCETIN 2,4-DIOXYGENASE ACTIVATES DIOXYGEN IN A S O2 -NI COMPLEX. ANGEW.CHEM.INT.ED.ENGL. V. 55 3281 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NI F:300;
C:300;
D:300;
H:300;
K:300;
E:300;
G:300;
I:300;
B:300;
L:300;
J:300;
A:300;
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;
submit data
58.693 Ni [Ni+2...
DMS D:1186;
L:1186;
G:1186;
F:1186;
K:1186;
A:1185;
H:1186;
D:1188;
D:1187;
B:1186;
J:1186;
H:1187;
I:1186;
E:1186;
E:1187;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
QUE D:301;
C:301;
B:301;
E:301;
A:301;
G:301;
I:301;
H:301;
F:301;
J:301;
K:301;
L:301;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
302.236 C15 H10 O7 c1cc(...
OXY C:302;
F:302;
Invalid;
Invalid;
none;
none;
submit data
31.999 O2 O=O
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FLJ 1.82 Å EC: 1.13.11.24 ENZYME-SUBSTRATE-DIOXYGEN COMPLEX OF NI-QUERCETINASE STREPTOMYCES SP. OXIDOREDUCTASE DIOXYGENASE NICKEL STREPTOMYCES NI-QUERCEDIOXYGEN
Ref.: QUERCETIN 2,4-DIOXYGENASE ACTIVATES DIOXYGEN IN A S O2 -NI COMPLEX. ANGEW.CHEM.INT.ED.ENGL. V. 55 3281 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5FLJ - QUE C15 H10 O7 c1cc(c(cc1....
2 5FLI - QUE C15 H10 O7 c1cc(c(cc1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5FLJ - QUE C15 H10 O7 c1cc(c(cc1....
2 5FLI - QUE C15 H10 O7 c1cc(c(cc1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5FLJ - QUE C15 H10 O7 c1cc(c(cc1....
2 5FLI - QUE C15 H10 O7 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: QUE; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 QUE 1 1
2 KMP 0.678571 0.967742
3 MYC 0.649123 1
4 MYU 0.57377 1
5 MRI 0.557377 0.967742
6 FSE 0.52459 0.967742
7 6JM 0.516129 0.967742
8 CC6 0.515625 0.967742
9 QCT 0.481013 0.885714
10 LU2 0.454545 1
11 NRA 0.40625 0.903226
12 RUT 0.402062 0.738095
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FLJ; Ligand: QUE; 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: 5flj.bio5) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5FLJ; Ligand: QUE; Similar sites found: 103
This union binding pocket(no: 2) in the query (biounit: 5flj.bio5) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4DSU BZI 0.01624 0.41482 1.6129
2 4XCB AKG 0.02266 0.40611 2.15054
3 1I82 BGC BGC 0.02388 0.40754 2.68817
4 4RFR RHN 0.008491 0.40014 2.68817
5 3T4L ZEA 0.001888 0.43255 3.22581
6 5EPA AKG 0.01708 0.41247 3.22581
7 5KR7 6X9 0.01555 0.40604 3.22581
8 3H7J PPY 0.0001973 0.48671 3.76344
9 5JSP DQY 0.0009501 0.47876 3.76344
10 3AVR OGA 0.004585 0.4428 3.76344
11 2Z5Y HRM 0.008254 0.42398 3.76344
12 3HQP OXL 0.01383 0.41992 3.76344
13 2R0D 4IP 0.01156 0.41663 3.76344
14 3H9A PPY 0.0002289 0.41094 3.76344
15 2AXR ABL 0.01602 0.41013 3.76344
16 4YZC STU 0.01527 0.40026 3.76344
17 5A5W GUO 0.009865 0.41285 4.30108
18 4OEV OXL 0.02847 0.40245 4.30108
19 3MPB FRU 0.00001464 0.53914 4.83871
20 4YRD 3IT 0.0002668 0.50775 4.83871
21 3OPT AKG 0.004186 0.44524 4.83871
22 2JIG PD2 0.009934 0.41995 4.83871
23 3MA0 XYP 0.02044 0.4102 4.83871
24 5HZX 2GE 0.01877 0.40202 5.11364
25 4QM9 CYS 0.001382 0.46817 5.20231
26 3WXL ADP 0.006832 0.41599 5.37634
27 4GLW NMN 0.02267 0.40419 5.37634
28 5A3T MMK 0.009542 0.40348 5.37634
29 1FHX 4IP 0.02297 0.40581 5.42636
30 5LDQ NAP 0.02685 0.40247 5.64972
31 2XUM OGA 0.00191 0.45823 5.91398
32 5TVF CGQ 0.002358 0.44124 5.91398
33 4L77 CNL 0.02349 0.4053 5.91398
34 5TFZ 7BC 0.00006637 0.52869 6
35 5BVB DOG 0.01159 0.42209 6.06061
36 3VMG 9CA 0.01488 0.40308 6.08696
37 4HIA FMN 0.00955 0.40823 6.25
38 3OQJ 3CX 0.01785 0.41148 6.45161
39 1S3K FUC GAL NDG FUC 0.0132 0.40557 6.45161
40 2Q8E OGA 0.00974 0.42675 6.98925
41 5F3I 5UJ 0.008862 0.42531 6.98925
42 2P5B OGA 0.01009 0.41524 6.98925
43 4AFH L0B 0.002828 0.41382 6.98925
44 5U98 1KX 0.005123 0.43942 7.07071
45 5L2J 70E 0.006165 0.4404 7.14286
46 5L2J 6UL 0.005787 0.4404 7.14286
47 1FAO 4IP 0.01474 0.41577 7.14286
48 2ARC ARA 0.000248 0.5001 7.31707
49 4WCX MET 0.002519 0.44184 7.52688
50 4P7X YCP 0.004802 0.41453 7.52688
51 4P7X AKG 0.004802 0.41453 7.52688
52 4KAX 4IP 0.01217 0.42007 7.69231
53 4OIT MAN 0.004979 0.44319 7.9646
54 4OIT BMA 0.009219 0.415 7.9646
55 3H0L ADP 0.008818 0.42254 8.51064
56 1LRH NLA 0.00003414 0.53567 8.58896
57 1M5W DXP 0.02493 0.40395 8.60215
58 3P2H NOO 0.009455 0.40143 8.60215
59 2CJU PHX 0.01222 0.42264 8.84956
60 1I7M CG 0.001593 0.45974 8.95522
61 3KV5 OGA 0.01494 0.41599 9.13978
62 4QXB OGA 0.0179 0.41141 9.13978
63 2YBP 2HG 0.009726 0.42734 9.67742
64 2OS2 OGA 0.01032 0.42566 9.67742
65 2WBP SIN 0.001494 0.41964 9.67742
66 2WBP ZZU 0.001494 0.41964 9.67742
67 5UR1 YY9 0.01751 0.40253 9.67742
68 3VOT ADP 0.002533 0.44456 10.2151
69 1OIJ AKG 0.007412 0.43167 10.2151
70 5UQD AKG 0.008397 0.42529 10.2151
71 1I1E DM2 0.01812 0.41114 10.2151
72 4M26 AKG 0.005415 0.44047 10.7527
73 5OO5 UUA 0.0005592 0.46073 11.2903
74 3N9Q OGA 0.007839 0.43064 11.2903
75 4XAC AKG 0.0089 0.4287 11.2903
76 3N9O OGA 0.009903 0.42488 11.2903
77 3PUR 2HG 0.01314 0.4179 11.2903
78 3NZ1 3NY 0.001706 0.46365 12.3656
79 3KV4 OGA 0.006907 0.43462 12.3656
80 5FUI APY 0.000008121 0.58431 12.8788
81 3PUA OGA 0.002908 0.45362 12.9032
82 4MZU TYD 0.007935 0.43245 12.9032
83 3IWD M2T 0.001308 0.46987 13.2353
84 2W5P CL8 0.007659 0.42851 13.4228
85 5IQT AKG 0.004104 0.4104 13.4409
86 1YQC GLV 0.005943 0.4052 13.5294
87 2OVD DAO 0.006874 0.43667 13.7363
88 3VV1 GAL FUC 0.02257 0.40581 13.75
89 5I0U DCY 0.000578 0.41327 13.9785
90 1UYY BGC BGC 0.002928 0.4519 14.5038
91 2PA7 TYD 0.03033 0.40086 14.8936
92 1DZK PRZ 0.009829 0.40415 15.9236
93 2GC0 PAN 0.00001194 0.53017 16.6667
94 2FVK DUC 0.03038 0.40025 17.7419
95 5DW1 5GD 0.01526 0.41565 18.5841
96 4Y3O OGA 0.01585 0.41313 19.3548
97 1O4T OXL 0.0001316 0.53172 19.5489
98 5LUN OGA 0.02617 0.40286 21.5054
99 4ZU4 4TG 0.002 0.4356 22.973
100 1J3R 6PG 0.00002652 0.54101 23.6559
101 5FQ0 FLC 0.0002175 0.50974 25.4386
102 4GJY OGA 0.003318 0.44722 25.8065
103 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.0009204 0.44213 30.0885
Pocket No.: 3; Query (leader) PDB : 5FLJ; Ligand: QUE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5flj.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5FLJ; Ligand: QUE; Similar sites found: 14
This union binding pocket(no: 4) in the query (biounit: 5flj.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3UB7 ACM 0.02332 0.40272 2.20994
2 2BD0 BIO 0.01277 0.41928 2.68817
3 2VD9 EPC 0.003692 0.41961 3.22581
4 4OYA 1VE 0.03751 0.40109 3.22581
5 3KDM TES 0.02406 0.40435 3.76344
6 1KTG AMP 0.01093 0.42858 4.34783
7 4J8T DOG 0.01225 0.40713 4.37956
8 5KJW 53C 0.01669 0.41407 4.83871
9 5X7Q GLC GLC 0.02265 0.40527 5.37634
10 3N75 G4P 0.02958 0.40015 5.37634
11 2G30 ALA ALA PHE 0.005526 0.41524 5.91398
12 3E7S AT2 0.02152 0.40904 7.52688
13 4RHS SIA SIA GAL 0.03785 0.40237 8.19672
14 4YVN EBS 0.02974 0.40249 13.9785
Pocket No.: 5; Query (leader) PDB : 5FLJ; Ligand: QUE; Similar sites found: 15
This union binding pocket(no: 5) in the query (biounit: 5flj.bio4) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2D6M LBT 0.01276 0.41085 3.14465
2 5K21 6QF 0.006719 0.42388 3.5461
3 2YMZ LAT 0.01601 0.40538 3.84615
4 4G9N NGA 0.03748 0.40082 4.8951
5 4GQP B40 0.01555 0.41531 5.37634
6 1ZM1 BGC BGC BGC 0.01013 0.40356 5.37634
7 4ZXA H8N 0.02248 0.40209 5.91398
8 4BXF AKG 0.02358 0.40691 6.45161
9 4ZU5 THM 0.001459 0.40806 7.63889
10 2VPN 4CS 0.02024 0.40969 10.2151
11 4IGQ THR M3L GLN 0.003251 0.40315 11.828
12 3TTY GLA 0.01922 0.40553 12.9032
13 4K55 H6P 0.00958 0.42505 13.7097
14 4JIE BMA 0.0197 0.4075 13.9785
15 4AZT LY2 0.01712 0.40398 15.0538
Pocket No.: 6; Query (leader) PDB : 5FLJ; Ligand: QUE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5flj.bio4) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5FLJ; Ligand: QUE; Similar sites found: 24
This union binding pocket(no: 7) in the query (biounit: 5flj.bio6) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2XIG CIT 0.01015 0.40663 None
2 3W9R A8S 0.01603 0.40315 1.07527
3 5U83 ZN8 0.02451 0.40591 2.15054
4 1YC4 43P 0.01065 0.4117 3.0303
5 4GCZ FMN 0.007227 0.4049 3.22581
6 2SFP PPI 0.01207 0.40173 3.76344
7 2HFK E4H 0.03078 0.40074 3.76344
8 2HZQ STR 0.008926 0.43168 4.02299
9 1QMG DMV 0.02436 0.40991 4.83871
10 4DS8 A8S 0.007376 0.41533 5.37634
11 3LXN MI1 0.006122 0.40472 5.66038
12 4R38 RBF 0.004745 0.40946 5.71429
13 2RIO ADP 0.009059 0.40745 5.91398
14 1OGX EQU 0.00143 0.44864 6.10687
15 3NMV PYV 0.009621 0.40625 6.17978
16 5M0T AKG 0.007767 0.43371 6.98925
17 2PR5 FMN 0.008903 0.40093 7.57576
18 5C1P ADP 0.01476 0.40487 9.13978
19 1DTL BEP 0.01614 0.403 9.31677
20 1LNM DTX 0.005099 0.40812 9.78261
21 3SHR CMP 0.01878 0.40362 11.2903
22 3T50 FMN 0.009112 0.40048 11.7188
23 1QY1 PRZ 0.003525 0.4116 12.069
24 1GT4 UNA 0.00432 0.42216 18.239
Pocket No.: 8; Query (leader) PDB : 5FLJ; Ligand: QUE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 5flj.bio6) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 5FLJ; Ligand: QUE; Similar sites found: 1
This union binding pocket(no: 9) in the query (biounit: 5flj.bio3) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3R1Z ALA GLU 0.007491 0.41732 5.37634
Pocket No.: 10; Query (leader) PDB : 5FLJ; Ligand: QUE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 5flj.bio3) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 5FLJ; Ligand: QUE; Similar sites found: 18
This union binding pocket(no: 11) in the query (biounit: 5flj.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3CZG GLC 0.02108 0.40933 2.15054
2 4XCB HY0 0.002503 0.40051 2.15054
3 5C03 AGS 0.007576 0.40741 3.22581
4 3PLS ANP 0.01195 0.40193 3.22581
5 4JDI ANP 0.003872 0.41325 3.76344
6 3B00 16A 0.01869 0.40371 3.76344
7 5C5T AKG 0.02425 0.402 4.82456
8 5A2B MAL 0.009441 0.42273 5.37634
9 3R1Z ALA DGL 0.01242 0.40472 5.37634
10 4UTW RFW 0.01555 0.40014 5.37634
11 1H8S AIC 0.02603 0.40044 5.55556
12 5FWJ MMK 0.02137 0.40479 6.45161
13 2Z6C FMN 0.009211 0.40028 6.97674
14 4J25 OGA 0.0256 0.40617 6.98925
15 1ZB6 GST 0.005957 0.408 8.60215
16 3ITA AIC 0.02207 0.4027 9.67742
17 2XVL PXN 0.02713 0.40379 10.7527
18 5FP3 3JI 0.005464 0.40051 11.2903
Pocket No.: 12; Query (leader) PDB : 5FLJ; Ligand: QUE; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 5flj.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback