-->
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 with APoc: 195
This union binding pocket(no: 1) in the query (biounit: 5flj.bio5) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5TPV TYD None
2 6GKV F2W 1.6129
3 5EO8 TFU 1.6129
4 5DEQ ARA 1.6129
5 5LXB 7A9 1.6129
6 6FA4 D1W 1.7341
7 2ET1 GLV 2.15054
8 4XCB AKG 2.15054
9 4XCB HY0 2.15054
10 5OES ADP 2.68817
11 5Y4K AKR 3.22581
12 1OS7 AKG 3.22581
13 6F6J CUW 3.22581
14 3T4L ZEA 3.22581
15 6F6J SIN 3.22581
16 5EPA AKG 3.22581
17 5KR7 6X9 3.22581
18 2VD9 EPC 3.22581
19 5K21 6QF 3.5461
20 3H9A PPY 3.76344
21 5JSP DQY 3.76344
22 1NX4 AKG 3.76344
23 3AVR OGA 3.76344
24 4OJ8 AKG 3.76344
25 3ZDS HMQ 3.76344
26 3H7J PPY 3.76344
27 2R09 4IP 3.76344
28 4OJ8 2TQ 3.76344
29 6FUL E7Z 3.76344
30 2R0D 4IP 3.76344
31 5IVE 6E8 3.76344
32 4YZC STU 3.76344
33 3W8X FTK 3.76344
34 1S68 AMP 3.76344
35 3ZDS OMD 3.76344
36 6F9G PUT 3.76344
37 2YMZ LAT 3.84615
38 1Y9Q MED 4.16667
39 5NW7 9C2 4.30108
40 2VL1 GLY GLY 4.30108
41 5BVE 4VG 4.30108
42 5YBN AKG 4.30108
43 4IE6 UN9 4.30108
44 5VX5 FUC GAL NAG GAL BGC 4.32099
45 1IS3 LAT 4.44444
46 3ZXE PGZ 4.51128
47 4YRD 3IT 4.83871
48 3MPB FRU 4.83871
49 4RF7 ARG 4.83871
50 3OPT AKG 4.83871
51 2OG7 SIN 4.83871
52 6EOZ 58K 4.83871
53 3MA0 XYP 4.83871
54 3RWP ABQ 4.83871
55 5KJW 53C 4.83871
56 2JIG PD2 4.83871
57 6EOZ AKG 4.83871
58 5IHE D5M 4.83871
59 5DNU KKN 4.83871
60 3QDY A2G GAL 4.8951
61 3QDW A2G 4.8951
62 2OFD NGA 4.92958
63 6GG9 FMN 4.93827
64 4QM9 CYS 5.20231
65 4LED XXR 5.37634
66 5A3T MMK 5.37634
67 3N75 G4P 5.37634
68 5JKG 6LF 5.37634
69 1U29 I3P 5.42636
70 1FHX 4IP 5.42636
71 5LDQ NAP 5.64972
72 5JWP AKG 5.91398
73 3P3N AKG 5.91398
74 1H2M OGA 5.91398
75 1H2K OGA 5.91398
76 2XUM OGA 5.91398
77 4B7E OGA 5.91398
78 2Y0I AKG 5.91398
79 5TVF CGQ 5.91398
80 4GN8 ASO 5.91398
81 2WA4 069 5.91398
82 6B9R 2HE 5.91398
83 2G30 ALA ALA PHE 5.91398
84 1UA4 GLC 5.91398
85 1UA4 BGC 5.91398
86 1B09 PC 5.91398
87 3OID TCL 5.91398
88 2V58 LZJ 5.91398
89 4ZXA H8N 5.91398
90 5TFZ 7BC 6
91 2AG4 LP3 6.09756
92 2AG4 OLA 6.09756
93 1QKQ MAN 6.33803
94 1KJ1 MAN 6.42202
95 6EXF LYS 6.45161
96 5HCY 60D 6.45161
97 5KD6 LBU 6.45161
98 3OQJ 3CX 6.45161
99 5VM6 9EG 6.56934
100 5F3I 5UJ 6.98925
101 3FXU TSU 6.98925
102 2P5B OGA 6.98925
103 2Q8E OGA 6.98925
104 4AFH L0B 6.98925
105 5WL1 D3D 7.07071
106 5WL1 CUY 7.07071
107 1FAO 4IP 7.14286
108 2ARC ARA 7.31707
109 6E1Q CFA 7.52688
110 2Z49 AMG 7.52688
111 4P7X AKG 7.52688
112 4P7X YCP 7.52688
113 3E7S AT2 7.52688
114 2Z48 NGA 7.52688
115 4ZU5 THM 7.63889
116 4KAX 4IP 7.69231
117 5EZU MYR 7.86517
118 5D48 L96 7.89474
119 4OIT MAN 7.9646
120 4OIT BMA 7.9646
121 2WSA MYA 8.06452
122 2WSA 646 8.06452
123 4MNS 2AX 8.1761
124 1LRH NLA 8.58896
125 5C9P FUC 8.60215
126 1I7M CG 8.95522
127 4NPT 017 9.09091
128 1BGQ RDC 9.13978
129 3KV5 OGA 9.13978
130 4QXB OGA 9.13978
131 4Q0P 0MK 9.61539
132 2WBP ZZU 9.67742
133 2WBP SIN 9.67742
134 2YBP 2HG 9.67742
135 2OS2 OGA 9.67742
136 4NPL AKG 9.67742
137 5UR1 YY9 9.67742
138 4D52 GXL 9.67742
139 4D52 GIV 9.67742
140 3VOT ADP 10.2151
141 1OIJ AKG 10.2151
142 3E3U NVC 10.2151
143 5UQD AKG 10.2151
144 1OIK AKG 10.2151
145 1A78 TDG 10.4478
146 3SCH TB6 10.7527
147 4M26 AKG 10.7527
148 4M26 ZZU 10.7527
149 1DRY AKG 10.7527
150 1DRY AAG 10.7527
151 4M26 SIN 10.7527
152 3NKT 1HN 10.7527
153 1ZZ7 S0H 10.7527
154 1JQN DCO 10.7527
155 6F6D AKG 11.2903
156 4XAC AKG 11.2903
157 3N9Q OGA 11.2903
158 3N9O OGA 11.2903
159 3N9P OGA 11.2903
160 5OO5 UUA 11.2903
161 3PUR 2HG 11.2903
162 4IGQ THR M3L GLN 11.828
163 3KV4 OGA 12.3656
164 5U55 S0H 12.3656
165 1NMB NAG NAG BMA MAN MAN MAN MAN 12.844
166 5FUI APY 12.8788
167 4MZU TYD 12.9032
168 3IWD M2T 13.2353
169 2W5P CL8 13.4228
170 6B9T 2HE 13.4409
171 3VV1 GAL FUC 13.75
172 5I0U DCY 13.9785
173 3X27 TRP 13.9785
174 4UYG 73B 14.0127
175 1UYY BGC BGC 14.5038
176 3WW2 SF6 14.8438
177 3WW2 LPK 14.8438
178 2PA7 TYD 14.8936
179 2GC0 PAN 16.6667
180 5YJS SAL 16.6667
181 5KBE IPH 16.6667
182 6GNO XDI 17.037
183 4LIT AKG 19.3548
184 4Y3O OGA 19.3548
185 4CCN OGA 19.3548
186 4CCK OGA 19.3548
187 1O4T OXL 19.5489
188 5LUN OGA 21.5054
189 4ZU4 4TG 22.973
190 1J3R 6PG 23.6559
191 6D61 4AA 25.2688
192 5FQ0 FLC 25.4386
193 6F4T OGA 25.8065
194 6FXR AKG 29.5699
195 5FPX GLY SER SER HIS HIS HIS HIS HIS 30.0885
Pocket No.: 2; Query (leader) PDB : 5FLJ; Ligand: QUE; Similar sites found with APoc: 87
This union binding pocket(no: 2) in the query (biounit: 5flj.bio5) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
2 4MLO PAM 1.6129
3 4ONA UW1 1.6129
4 1TT8 PHB 1.82927
5 5HV0 AKG 2.15054
6 5TZO 7V7 2.15054
7 1OUK 084 2.68817
8 1I82 BGC BGC 2.68817
9 5NC1 NAG 2.68817
10 4RFR RHN 2.68817
11 2P7Q GG6 3.00752
12 2A1X AKG 3.22581
13 2FCU AKG 3.22581
14 5YBL AKG 3.22581
15 2GTF P1R 3.33333
16 5L2R MLA 3.76344
17 2Z5Y HRM 3.76344
18 3HQP OXL 3.76344
19 2AXR ABL 3.76344
20 1NIU DCS 3.76344
21 6AP6 TLF 3.76344
22 6HL8 GUA 3.96601
23 5DBX ANP 4.30108
24 5A5W GUO 4.30108
25 4BG1 OGA 4.30108
26 4BG1 IVL 4.30108
27 4OEV OXL 4.30108
28 4J8T DOG 4.37956
29 4YLZ LAT NAG GAL 4.57516
30 3X01 AMP 4.58015
31 4RD0 GDP 4.83871
32 5YXC CIT 4.83871
33 5O0J GLC 4.83871
34 3QDX A2G GAL 4.8951
35 3QDT A2G GAL 4.8951
36 3QDV A2G 4.8951
37 5UR6 8KM 4.97238
38 5O3Q CMP 5
39 5EW9 5VC 5.37634
40 3WXL ADP 5.37634
41 4GLW NMN 5.37634
42 3NNF AKG 5.37634
43 6DZN AE3 5.37634
44 4L77 CNL 5.91398
45 5AE2 FYC 5.91398
46 5AE2 FAD 5.91398
47 5BVB DOG 6.06061
48 3VMG 9CA 6.08696
49 1OGX EQU 6.10687
50 1S3K FUC GAL NDG FUC 6.45161
51 5WHT SIA GAL 6.52174
52 2XCG XCG 6.98925
53 5U98 1KX 7.07071
54 6CZI 38E 7.14286
55 4WCX MET 7.52688
56 5KWW 6YA 7.52688
57 4MOB ADP 7.52688
58 2J83 BAT 8.06452
59 3IU9 T07 8.06452
60 5DYO FLU 8.49057
61 3H0L ADP 8.51064
62 4WUP 3UF 8.60215
63 1M5W DXP 8.60215
64 3P2H NOO 8.60215
65 2CJU PHX 8.84956
66 2NNQ T4B 9.16031
67 5O9W AKG 10.2151
68 1I1E DM2 10.2151
69 5ZFJ 9BF 10.2151
70 3UW4 MAA CHG PRO 0DQ 10.8696
71 5OF1 SAL 11.2903
72 5FPE 3TR 11.2903
73 3SHR CMP 11.2903
74 5DRB 5FJ 11.2903
75 3NZ1 3NY 12.3656
76 3PUA OGA 12.9032
77 1LSH PLD 12.9032
78 5IQT AKG 13.4409
79 1YQC GLV 13.5294
80 2OVD DAO 13.7363
81 1Q19 SSC 14.5161
82 2Z3U CRR 15.5914
83 3DZ6 M8E 15.5914
84 1DZK PRZ 15.9236
85 2FVK DUC 17.7419
86 5I8T LAC 24.581
87 4HSJ 6PC 27.0115
Pocket No.: 3; Query (leader) PDB : 5FLJ; Ligand: QUE; Similar sites found with APoc: 33
This union binding pocket(no: 3) in the query (biounit: 5flj.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2BYS LOB None
2 5Y02 MXN None
3 4JH6 FCN 1.44928
4 6BU0 IHP 2.29008
5 3Q60 ATP 3.22581
6 2VD9 IN5 3.22581
7 3L5R 47X 3.27869
8 4RYV ZEA 4.51613
9 1Q11 TYE 4.83871
10 3E85 BSU 5.06329
11 4GC1 MAN MAN 5.37634
12 4OCT AKG 5.37634
13 1H8S AIC 5.55556
14 1ZUA NAP 5.91398
15 5KD6 6C7 6.45161
16 2XG5 EC5 8.06452
17 2XG5 EC2 8.06452
18 3K4Z CBI 8.60215
19 3ZNN 4WL 9.67742
20 3ZNN FAD 9.67742
21 2YNE NHW 9.67742
22 2YNE YNE 9.67742
23 4POJ 2VP 10.2151
24 1PVS 7HP 11.2903
25 5MU6 MYA 12.3656
26 5MU6 KFK 12.3656
27 3KP6 SAL 13.245
28 4YVN EBS 13.9785
29 4UWJ MYA 15.0538
30 4UWJ 7L5 15.0538
31 5UPK ANP 16.6667
32 1GT4 UNA 18.239
33 5LUN ARG 21.5054
Pocket No.: 4; Query (leader) PDB : 5FLJ; Ligand: QUE; Similar sites found with APoc: 21
This union binding pocket(no: 4) in the query (biounit: 5flj.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3UB7 ACM 2.20994
2 2BD0 BIO 2.68817
3 3PE2 E1B 2.68817
4 4H53 SLB 3.22581
5 4OYA 1VE 3.22581
6 3KDM TES 3.76344
7 3ZDS HQ9 3.76344
8 5JCJ 6JM 4.30108
9 1KTG AMP 4.34783
10 5C5T AKG 4.82456
11 1Q23 FUA 4.83871
12 5X7Q GLC GLC 5.37634
13 4UTW RFW 5.37634
14 1VRP ADP 5.91398
15 5WHT SIA GAL GLC 6.52174
16 6GN6 MAL 6.98925
17 4RHS SIA SIA GAL 8.19672
18 4WOE ADP 8.60215
19 5VNF VAL THR SER VAL VAL 9.67742
20 1MJT ITU 10.2151
21 5NEA 8V8 15.0538
Pocket No.: 5; Query (leader) PDB : 5FLJ; Ligand: QUE; Similar sites found with APoc: 22
This union binding pocket(no: 5) in the query (biounit: 5flj.bio4) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1OGZ EQU None
2 2D6M LBT 3.14465
3 1SGJ OAA 3.76344
4 1T9D PYD 4.30108
5 1T9D P25 4.30108
6 1T9D 1MM 4.30108
7 1T9D FAD 4.30108
8 1M0W ANP 4.30108
9 3K0T BGC 4.8951
10 4G9N NGA 4.8951
11 4GQP B40 5.37634
12 5HC0 NPO 5.91398
13 4BXF AKG 6.45161
14 3NV3 GAL NAG MAN 6.52174
15 3KJQ B94 8.42105
16 1DQN IMU 9.67742
17 2VPN 4CS 10.2151
18 3TTY GLA 12.9032
19 4K55 H6P 13.7097
20 4JIE BMA 13.9785
21 4AZW ATP 15.0538
22 4CCO OGA 19.3548
Pocket No.: 6; Query (leader) PDB : 5FLJ; Ligand: QUE; Similar sites found with APoc: 6
This union binding pocket(no: 6) in the query (biounit: 5flj.bio4) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1DQE BOM None
2 5Z4T BMA BMA 3.76344
3 5OD2 GLC 4.30108
4 4M8E 29V 10.2151
5 4CC6 L5Y 10.7527
6 3PPQ CHT 12.9032
Pocket No.: 7; Query (leader) PDB : 5FLJ; Ligand: QUE; Similar sites found with APoc: 35
This union binding pocket(no: 7) in the query (biounit: 5flj.bio6) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2XIG CIT None
2 3W9R A8S 1.07527
3 2QX0 PH2 1.88679
4 5U83 ZN8 2.15054
5 1YC4 43P 3.0303
6 4GCZ FMN 3.22581
7 1SDW IYT 3.76344
8 2HFK E4H 3.76344
9 2HZQ STR 4.02299
10 5LVP ATP 4.83871
11 1QMG DMV 4.83871
12 5XEG AKG 4.83871
13 5HZX 2GE 5.11364
14 4DS8 A8S 5.37634
15 1VBH PEP 5.37634
16 3LXN MI1 5.66038
17 4R38 RBF 5.71429
18 2RIO ADP 5.91398
19 4LA7 A1O 5.91398
20 1PHK ATP 5.91398
21 1ODJ GMP 5.91398
22 3NMV PYV 6.17978
23 4HIA FMN 6.25
24 5H9P TD2 6.32911
25 5M0T AKG 6.98925
26 2PR5 FMN 7.57576
27 4WVO 3UZ 8.28729
28 5C1P ADP 9.13978
29 1DTL BEP 9.31677
30 5GP0 GPP 10.7383
31 2IRY DGT 11.2903
32 3T50 FMN 11.7188
33 1QY1 PRZ 12.069
34 5FP4 YC8 19.3548
35 1ZY5 ANP 27.4194
Pocket No.: 8; Query (leader) PDB : 5FLJ; Ligand: QUE; Similar sites found with APoc: 9
This union binding pocket(no: 8) in the query (biounit: 5flj.bio6) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 2GU8 796 2.68817
2 5DG2 GAL GLC 4.44444
3 3QDV NDG 4.8951
4 1ZUA TOL 5.91398
5 5WHT SIA 6.52174
6 4J25 OGA 6.98925
7 4D4U FUC GAL NAG 9.67742
8 3URB DPF 11.2903
9 4FFG 0U8 11.828
Pocket No.: 9; Query (leader) PDB : 5FLJ; Ligand: QUE; Similar sites found with APoc: 6
This union binding pocket(no: 9) in the query (biounit: 5flj.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4B7J G39 4.30108
2 3JQ7 DX2 4.30108
3 3R1Z ALA GLU 5.37634
4 5OM2 DXT 5.37634
5 2R0H CTO 7.92683
6 2HZY DHJ 8.60215
Pocket No.: 10; Query (leader) PDB : 5FLJ; Ligand: QUE; Similar sites found with APoc: 1
This union binding pocket(no: 10) in the query (biounit: 5flj.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 5TVF PUT 5.91398
Pocket No.: 11; Query (leader) PDB : 5FLJ; Ligand: QUE; Similar sites found with APoc: 18
This union binding pocket(no: 11) in the query (biounit: 5flj.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3CZG GLC 2.15054
2 6EWZ APC 2.68817
3 5C03 AGS 3.22581
4 3PLS ANP 3.22581
5 3B00 16A 3.76344
6 5VGS 9A4 3.82166
7 5A2B MAL 5.37634
8 3R1Z ALA DGL 5.37634
9 1OFL ASG GCD 5.91398
10 5FWJ MMK 6.45161
11 2Z6C FMN 6.97674
12 1ZB6 GST 8.60215
13 3GL0 HXX 9.13978
14 5NCJ HL5 9.13978
15 3ITA AIC 9.67742
16 2JLD AG1 9.67742
17 2XVL PXN 10.7527
18 4IGQ OGA 11.828
Pocket No.: 12; Query (leader) PDB : 5FLJ; Ligand: QUE; Similar sites found with APoc: 5
This union binding pocket(no: 12) in the query (biounit: 5flj.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1GPM AMP 3.76344
2 1LDN FBP 5.37634
3 3II1 BGC 6.45161
4 1SLT NDG GAL 10.4478
5 3B99 U51 10.7527
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