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Receptor
PDB id Resolution Class Description Source Keywords
3AVS 1.85 Å EC: 1.14.11.- CATALYTIC FRAGMENT OF UTX/KDM6A BOUND WITH N-OXYALYLGLYCINE, NI(II) HOMO SAPIENS CUPIN SUPERFAMILY TRI/DIMETHYLLYSINE DEMETHYLASE OXIDOREDU
Ref.: STRUCTURAL BASIS FOR HISTONE H3 LYS 27 DEMETHYLATIO UTX/KDM6A GENES DEV. V. 25 2266 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1506;
Invalid;
none;
submit data
35.453 Cl [Cl-]
EDO A:1507;
A:1508;
A:1509;
A:1510;
A:1511;
A:1512;
A:1513;
A:1514;
A:1515;
A:1516;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NI A:1503;
A:1504;
A:1505;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
58.693 Ni [Ni+2...
OGA A:1501;
Valid;
none;
submit data
147.086 C4 H5 N O5 C(C(=...
ZN A:1502;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6FUL 1.65 Å EC: 1.14.11.- CRYSTAL STRUCTURE OF UTX COMPLEXED WITH 5-HYDROXY-4-KETO-1-M PICOLINATE HOMO SAPIENS JUMONJI DEMETHYLASE INHIBITOR OXIDOREDUCTASE
Ref.: IN SILICO IDENTIFICATION OF JMJD3 DEMETHYLASE INHIB J CHEM INF MODEL V. 58 2151 2018
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 6FUK - 8XQ C10 H7 N O3 c1cc2c(ccc....
2 3AVS - OGA C4 H5 N O5 C(C(=O)O)N....
3 6G8F - K0I C22 H23 N5 O2 c1ccc2c(c1....
4 6FUL ic50 = 12 uM PG0 C5 H12 O3 COCCOCCO
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 4ASK - K0I C22 H23 N5 O2 c1ccc2c(c1....
2 5FP3 ic50 = 1.259 uM 3JI C16 H17 N2 O4 c1ccc(cc1)....
3 4EYU - OGA C4 H5 N O5 C(C(=O)O)N....
4 2XUE - AKG C5 H6 O5 C(CC(=O)O)....
5 6FUK - 8XQ C10 H7 N O3 c1cc2c(ccc....
6 3AVS - OGA C4 H5 N O5 C(C(=O)O)N....
7 6G8F - K0I C22 H23 N5 O2 c1ccc2c(c1....
8 6FUL ic50 = 12 uM PG0 C5 H12 O3 COCCOCCO
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4ASK - K0I C22 H23 N5 O2 c1ccc2c(c1....
2 5FP3 ic50 = 1.259 uM 3JI C16 H17 N2 O4 c1ccc(cc1)....
3 4EYU - OGA C4 H5 N O5 C(C(=O)O)N....
4 2XUE - AKG C5 H6 O5 C(CC(=O)O)....
5 6FUK - 8XQ C10 H7 N O3 c1cc2c(ccc....
6 3AVS - OGA C4 H5 N O5 C(C(=O)O)N....
7 6G8F - K0I C22 H23 N5 O2 c1ccc2c(c1....
8 6FUL ic50 = 12 uM PG0 C5 H12 O3 COCCOCCO
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OGA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 OGA 1 1
2 AAC 0.461538 0.827586
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6FUL; Ligand: E7Z; Similar sites found with APoc: 172
This union binding pocket(no: 1) in the query (biounit: 6ful.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 4H3P ANP 1.12994
2 1UNB PN1 1.28617
3 1UNB AKG 1.28617
4 4ARU TLA 1.45278
5 1XI9 PLP 1.47783
6 2FCU AKG 1.59744
7 4TWL ASC 1.62602
8 3H7J PPY 1.64609
9 4M26 AKG 1.69492
10 1XIM XYL 1.78117
11 1Y7P RIP 1.79372
12 3W21 AKG 1.8315
13 3ZDS HQ9 1.84758
14 3ZDS HMQ 1.84758
15 3ZDS OMD 1.84758
16 3ZDS M8O 1.84758
17 2Z49 AMG 1.85185
18 5YW0 SIN 1.88679
19 2OVW CBI 1.94647
20 5V1B 8UY 2.08333
21 5XEG AKG 2.1645
22 4MLO PAM 2.17391
23 5HV0 AKG 2.30415
24 4BG1 OGA 2.32558
25 4BG1 IVL 2.32558
26 4CJN QNZ 2.44821
27 4YRD 3IT 2.50696
28 5A7V MAN 2.57732
29 1MJT ITU 2.59366
30 3KV5 OGA 2.66393
31 5TFZ 7BC 2.66667
32 5M0T AKG 2.72109
33 1W3T 3GR 2.72109
34 4JZR 4JR 2.77778
35 4CCK OGA 2.78373
36 4CCN OGA 2.78373
37 4CCO OGA 2.78373
38 4Y3O OGA 2.7897
39 1GP6 SIN 2.80899
40 1GP6 DH2 2.80899
41 1GP6 QUE 2.80899
42 5L2R MLA 2.82486
43 4OKD GLC GLC GLC 2.82486
44 5OF1 SAL 2.85714
45 3B00 16A 2.94118
46 3ZGJ RMN 2.96496
47 1ODM ASV 3.02115
48 1ZZ7 S0H 3.0303
49 1VJ7 GDP 3.05344
50 3PUA OGA 3.06122
51 4H6B 10Y 3.07692
52 4H6B 10X 3.07692
53 2JIG PD2 3.125
54 1GQG DCD 3.14286
55 4D4U FUC NDG GAL FUC 3.1746
56 4D52 GXL 3.1746
57 4D52 GIV 3.1746
58 5L9B AKG 3.1746
59 5L9V OGA 3.1746
60 3KV4 OGA 3.3557
61 4LH7 1X8 3.40557
62 2VQ5 HBA 3.48259
63 5IQT AKG 3.49206
64 5IQT 6CU 3.49206
65 5C3R AKG 3.49854
66 5C3R HMU 3.49854
67 5I0U DCY 3.5
68 5UQD AKG 3.61991
69 2Y0I AKG 3.69318
70 5JWP AKG 3.69318
71 3P3N AKG 3.72493
72 1H2K OGA 3.72493
73 2XUM OGA 3.72493
74 4B7E OGA 3.72493
75 2WA4 069 3.72493
76 1ZM1 BGC BGC BGC 3.73444
77 4OJ8 AKG 3.75427
78 5FLJ QUE 3.76344
79 5ANU 58T 3.79747
80 4BCQ TJF 3.81679
81 4N14 WR7 3.82166
82 4WUP 3UF 3.84615
83 1OS7 AKG 3.88693
84 1OS7 TAU 3.88693
85 1NX4 AKG 4.0293
86 3NNF AKG 4.06977
87 4MP8 NAD 4.12979
88 4MP8 MLI 4.12979
89 3VSV XYP 4.14313
90 4ZXA H8N 4.16667
91 5FYR INS 4.36242
92 3WV6 GAL BGC 4.39189
93 4QXB OGA 4.41176
94 4QM9 CYS 4.62428
95 1J3R 6PG 4.73684
96 4XAC AKG 4.7619
97 2RDQ AKG 4.86111
98 4WVW SLT 4.86111
99 1UPR 4IP 4.87805
100 5O9W AKG 4.90463
101 1DZT ATY 5.46448
102 1I06 TZL 5.55556
103 6FOF LAT 5.61225
104 5GLT BGC GAL NAG GAL 5.6338
105 3N9P OGA 5.64972
106 3PUR 2HG 5.64972
107 3N9O OGA 5.64972
108 3N9Q OGA 5.64972
109 6FXR AKG 5.64972
110 5HZX 2GE 5.68182
111 1ITU CIL 5.69106
112 5C5T AKG 5.70175
113 6GR0 F8W 5.74713
114 3ZW2 NAG GAL FUC 5.74713
115 2YBP 2HG 5.77428
116 2OS2 OGA 5.77428
117 3EW2 BTN 5.92593
118 2A1X AKG 6.02637
119 5F3I 5UJ 6.11111
120 6D61 4AA 6.15385
121 5D3U TRP 6.21469
122 3WW2 LPK 6.25
123 4N7C AEF 6.25
124 1DRY AAG 6.48148
125 1DRY AKG 6.48148
126 2OG7 SIN 6.72269
127 4JGP PYR 6.91244
128 2GC0 PAN 6.91489
129 2D6M LBT 6.91824
130 2UVO NDG 7.01754
131 5LUN OGA 7.10227
132 1N5S ADL 7.14286
133 3OPT AKG 7.23861
134 3WG3 A2G GAL NAG FUC 7.30337
135 6GNO XDI 7.40741
136 1I7M PUT 7.46269
137 3DZ6 PUT 7.46269
138 4FE2 AIR 7.84314
139 5EZU MYR 7.86517
140 5JSP DQY 7.9602
141 5FPX GLY SER SER HIS HIS HIS HIS HIS 7.9646
142 4NAO AKG 7.97546
143 5EPA AKG 8.24373
144 4JLS 3ZE 8.55263
145 2CBO TH2 8.69565
146 5E2N V14 8.74525
147 1C1L GAL BGC 8.75912
148 5I8T LAC 8.93855
149 2ARC ARA 9.14634
150 3NV3 GAL NAG MAN 9.42029
151 4J25 OGA 9.60699
152 6F4T OGA 9.80392
153 4NS0 PIO 12.0301
154 1GT4 UNA 12.5786
155 1LRH NLA 12.8834
156 3E2M E2M 12.973
157 4IGQ THR M3L GLN 13.0556
158 4IGQ OGA 13.0556
159 1MEX RAC 13.1455
160 2QL9 CIT 13.2948
161 5KO1 6UY 13.4276
162 1H2M OGA 13.4615
163 1OIK AKG 13.9535
164 1OIJ AKG 13.9535
165 1OIK C26 13.9535
166 4XCB AKG 15.3257
167 4XCB HY0 15.3257
168 3ZXE PGZ 18.0451
169 6EOZ 58K 18.5065
170 6EOZ AKG 18.5065
171 5IVE 6E8 19.0909
172 1I82 BGC BGC 21.164
Pocket No.: 2; Query (leader) PDB : 6FUL; Ligand: PG0; Similar sites found with APoc: 18
This union binding pocket(no: 2) in the query (biounit: 6ful.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 1CT9 AMP 0.94162
2 1Q19 APC 1.39165
3 2PZ8 APC 2.46479
4 1LDN NAD 2.8481
5 3NJ4 NAD 3.01318
6 1R6U TYM 3.43249
7 4XB2 HSE 3.58209
8 4XB2 NDP 3.58209
9 5U5G NAP 3.72881
10 4WOP CTP 4
11 1V25 ANP 4.51977
12 4E5N NAD 4.84848
13 1WLJ U5P 6.87831
14 1WPQ NAD 7.16332
15 2PHN GDP 7.87402
16 1K9J NAG MAN MAN MAN NAG 10.0719
17 3RMK BML 12.0482
18 1XNG ATP 12.6866
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