Receptor
PDB id Resolution Class Description Source Keywords
3AVR 1.8 Å EC: 1.14.11.- CATALYTIC FRAGMENT OF UTX/KDM6A BOUND WITH HISTONE H3K27ME3 N-OXYALYLGLYCINE, AND NI(II) HOMO SAPIENS CUPIN SUPERFAMILY TRI/DIMETHYLLYSINE DEMETHYLASE OXIDOREDUSTRUCTURAL PROTEIN COMPLEX
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:1402;
A:1403;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
EDO A:1;
A:2;
A:3;
A:4;
A:5;
A:6;
A:7;
A:8;
A:9;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NI A:1503;
Part of Protein;
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
3AVR 1.8 Å EC: 1.14.11.- CATALYTIC FRAGMENT OF UTX/KDM6A BOUND WITH HISTONE H3K27ME3 N-OXYALYLGLYCINE, AND NI(II) HOMO SAPIENS CUPIN SUPERFAMILY TRI/DIMETHYLLYSINE DEMETHYLASE OXIDOREDUSTRUCTURAL PROTEIN COMPLEX
Ref.: STRUCTURAL BASIS FOR HISTONE H3 LYS 27 DEMETHYLATIO UTX/KDM6A GENES DEV. V. 25 2266 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 3AVR - OGA C4 H5 N O5 C(C(=O)O)N....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3AVR - OGA C4 H5 N O5 C(C(=O)O)N....
2 4UF0 - MMK C15 H22 N4 O3 CCN(/C=C/N....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3AVR - OGA C4 H5 N O5 C(C(=O)O)N....
2 4UF0 - MMK C15 H22 N4 O3 CCN(/C=C/N....
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 : 3AVR; Ligand: OGA; Similar sites found: 188
This union binding pocket(no: 1) in the query (biounit: 3avr.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4H3Q ANP 0.02541 0.40781 1.12994
2 5MRH Q9Z 0.00404 0.40568 1.50659
3 2FCU AKG 0.001093 0.45021 1.59744
4 4TWL ASC 0.01092 0.40582 1.62602
5 3H7J PPY 0.0007593 0.47246 1.64609
6 3H9A PPY 0.01052 0.40522 1.64609
7 4M26 ZZU 0.002206 0.46664 1.69492
8 4M26 SIN 0.002206 0.46664 1.69492
9 4M26 AKG 0.002155 0.43761 1.69492
10 3S7O LBV 0.002886 0.46783 1.74927
11 1EWF PC1 0.01458 0.43901 1.75439
12 3W21 AKG 0.00006287 0.47965 1.8315
13 5H2D ERG 0.01266 0.42142 1.83908
14 5FBN 5WF 0.03888 0.40871 1.84502
15 3ZDS HMQ 0.001447 0.45413 1.84758
16 3ZDS HQ9 0.001727 0.44144 1.84758
17 3ZDS OMD 0.003722 0.43063 1.84758
18 3FW3 ETS 0.01665 0.40091 1.8797
19 1ZB6 DIN 0.01017 0.43481 1.9544
20 1ZB6 GST 0.01075 0.43481 1.9544
21 1PHK ATP 0.02319 0.40409 2.01342
22 2QCS ANP 0.03605 0.40238 2.06186
23 4B2G V1N 0.03274 0.40024 2.07156
24 5V1B 8UY 0.00176 0.44477 2.08333
25 1Y0G 8PP 0.02445 0.42774 2.09424
26 3CTL S6P 0.02257 0.40653 2.1645
27 4MLO PAM 0.008813 0.42027 2.17391
28 2C4I BTN 0.006499 0.42833 2.21402
29 5HV0 AKG 0.000005385 0.58223 2.30415
30 2X06 NAD 0.02818 0.40739 2.32558
31 3FW9 SLX 0.01231 0.41949 2.42424
32 5KOD AMP 0.01421 0.40914 2.44821
33 2XK9 XK9 0.02971 0.41712 2.48447
34 4YRD 3IT 0.0002136 0.48328 2.50696
35 3SCH TB6 0.005805 0.40324 2.52525
36 3ORK AGS 0.02625 0.40819 2.57235
37 4OCV ANP 0.009867 0.42367 2.63852
38 4D5B ACX 0.02847 0.40397 2.65487
39 5TFZ 7BC 0.0001853 0.49596 2.66667
40 1ZP9 ATP 0.02148 0.40205 2.71318
41 5M0T AKG 0.006712 0.41625 2.72109
42 4JZR 4JR 0.001423 0.45325 2.77778
43 4CCN OGA 0.00001847 0.53859 2.78373
44 4CCK OGA 0.000008868 0.53463 2.78373
45 4CCO OGA 0.00003435 0.52873 2.78373
46 4Y3O OGA 0.000008185 0.53654 2.7897
47 1GP6 SIN 0.001562 0.47338 2.80899
48 1GP6 QUE 0.001676 0.47338 2.80899
49 1GP6 DH2 0.001562 0.47338 2.80899
50 4R38 RBF 0.02976 0.40114 2.85714
51 3MF2 AMP 0.01757 0.41519 3.01318
52 2XMY CDK 0.03623 0.4305 3.02013
53 1ODM ASV 0.000064 0.5457 3.02115
54 5JSD 1GN ACY GAL ACY 1GN BGC GAL BGC 0.01596 0.41076 3.05981
55 3PUA OGA 0.0003245 0.4766 3.06122
56 4H6B 10X 0.01158 0.41074 3.07692
57 4H6B 10Y 0.01119 0.40908 3.07692
58 2JIG PD2 0.00003163 0.53314 3.125
59 1GQG DCD 0.008376 0.43034 3.14286
60 1ZOA 140 0.0194 0.42744 3.17125
61 5L9B AKG 0.001068 0.46106 3.1746
62 5L9V OGA 0.0007144 0.43076 3.1746
63 2YGN PCF 0.04269 0.40183 3.20513
64 5EQU AKG 0.02471 0.40124 3.27869
65 1WOR RED 0.03583 0.40585 3.2967
66 2DIO EOD 0.006114 0.42763 3.38983
67 5IQT 6CU 0.00006292 0.54656 3.49206
68 5IQT AKG 0.00004976 0.54502 3.49206
69 4QA8 PJZ 0.02864 0.40436 3.49345
70 5C3R AKG 0.0004274 0.41435 3.49854
71 5C3R HMU 0.0004274 0.41435 3.49854
72 5I0U DCY 0.00002328 0.5437 3.5
73 3MAX LLX 0.03647 0.40005 3.54223
74 5UQD AKG 0.000001663 0.57024 3.61991
75 4H2V AMP 0.01449 0.4182 3.63636
76 1ZHX HC3 0.01892 0.41657 3.65297
77 2Y0I AKG 0.00001354 0.54379 3.69318
78 1H2K OGA 0.000005224 0.54526 3.72493
79 3P3N AKG 0.000005733 0.54328 3.72493
80 4B7E OGA 0.00001448 0.54237 3.72493
81 2XUM OGA 0.000007016 0.53921 3.72493
82 2WA4 069 0.000002878 0.51603 3.72493
83 4JR7 GNP 0.01055 0.41977 3.74332
84 5FLJ QUE 0.004585 0.4428 3.76344
85 4N1T 2GD 0.004835 0.45688 3.77358
86 2Q8Z NUP 0.01598 0.41874 3.80117
87 4YLL 4E3 0.03205 0.40055 3.87812
88 1OS7 TAU 0.0000329 0.55408 3.88693
89 1OS7 AKG 0.0000329 0.55408 3.88693
90 3FHI ANP 0.0369 0.40192 3.8961
91 2B9H ADP 0.02376 0.40274 3.96601
92 1QY1 PRZ 0.01092 0.42516 4.02299
93 1NX4 AKG 0.0007881 0.45887 4.0293
94 1MJJ HAL 0.03807 0.40069 4.10959
95 4ZXA H8N 0.0001313 0.47293 4.16667
96 4OCJ NDG 0.01468 0.43621 4.22164
97 3SAO NKN 0.0174 0.40153 4.375
98 4YZC STU 0.04015 0.41047 4.44444
99 5D48 L96 0.03387 0.40436 4.51977
100 4ZS4 ATP 0.02309 0.40327 4.56026
101 1FDQ HXA 0.01209 0.42794 4.58015
102 3Q8G PEE 0.03715 0.4242 4.6875
103 1J3R 6PG 0.002242 0.44474 4.73684
104 4XAC AKG 0.0002004 0.48517 4.7619
105 2RDQ AKG 0.00001985 0.56717 4.86111
106 4QDF 30Q 0.01753 0.40635 5.12821
107 4K2G 1OQ 0.03235 0.41437 5.29412
108 4WB7 ATP 0.04992 0.40387 5.4321
109 1I06 TZL 0.004537 0.42502 5.55556
110 4ZU5 THM 0.01574 0.40833 5.55556
111 3PUR 2HG 0.000275 0.47981 5.64972
112 3N9O OGA 0.0002454 0.46829 5.64972
113 1LBF 137 0.03057 0.40822 5.66802
114 5HZX 2GE 0.0006737 0.47063 5.68182
115 3P3G 3P3 0.01626 0.42351 6
116 3P3G UKW 0.01626 0.42351 6
117 2A1X AKG 0.001671 0.4069 6.02637
118 1DMY AZM 0.0098 0.41011 6.04839
119 5F3I 5UJ 0.0000001001 0.74563 6.11111
120 2RHW C0E 0.0449 0.4011 6.36042
121 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 0.02982 0.40531 6.38298
122 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.04892 0.40491 6.38298
123 4BCS BTN 0.004171 0.43713 6.4
124 2WBP SIN 0.001069 0.47755 6.42458
125 2WBP ZZU 0.001069 0.47755 6.42458
126 5A65 TPP 0.01186 0.42263 6.45161
127 1DRY AKG 0.0007527 0.49255 6.48148
128 1DRY AAG 0.0007527 0.49255 6.48148
129 2OG7 SIN 0.002157 0.415 6.72269
130 4JGP PYR 0.01127 0.40158 6.91244
131 2GC0 PAN 0.001855 0.45833 6.91489
132 4WW7 AMP 0.02183 0.40907 6.95187
133 5LUN OGA 0.0003851 0.47661 7.10227
134 5LUN ARG 0.001538 0.47536 7.10227
135 3OPT AKG 0.00000006325 0.66028 7.23861
136 2A4W BLM 0.03425 0.40719 7.24638
137 5BYZ 4WE 0.04761 0.40204 7.75862
138 5JSP DQY 0.003737 0.41401 7.9602
139 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.000233 0.50593 7.9646
140 4NAO AKG 0.002179 0.41396 7.97546
141 2YGO PCF 0.04393 0.40127 7.97872
142 5EPA AKG 0.0004642 0.47162 8.24373
143 3AMN CBI 0.01078 0.42754 8.67924
144 3AMN CBK 0.01078 0.42754 8.67924
145 4QJP V1F 0.01538 0.42167 8.74525
146 4GJY OGA 0.000001279 0.57326 8.93617
147 5I8T LAC 0.0001809 0.49297 8.93855
148 1URX AAL GAL AAL GLA 0.006327 0.42747 9.09091
149 5EYP GDP 0.0452 0.40097 9.21348
150 1WUB OTP 0.008498 0.45388 9.55056
151 5KEW 6SB 0.002192 0.44369 9.57447
152 4J25 OGA 0.00003295 0.52552 9.60699
153 4CYI ATP 0.004388 0.44324 10.0457
154 2UZ2 BTN 0.01463 0.40997 10.7692
155 3RUG DB6 0.02657 0.42974 10.9272
156 4NST ADP 0.01292 0.41477 11.9403
157 5EFQ ADP 0.01813 0.40685 11.9403
158 1GT4 UNA 0.009195 0.42195 12.5786
159 1LRH NLA 0.0002693 0.49049 12.8834
160 3E2M E2M 0.01239 0.42585 12.973
161 4IGQ THR M3L GLN 0.0000004123 0.65248 13.0556
162 4IGQ OGA 0.000000001046 0.65248 13.0556
163 1H2M OGA 0.000005184 0.56638 13.4615
164 5HA0 LTD 0.002815 0.463 13.4615
165 3KV5 OGA 0.0001626 0.49104 13.6364
166 3NNF AKG 0.001482 0.43136 13.6364
167 1NCQ W11 0.02109 0.40589 14.7059
168 4XCB AKG 0.0003163 0.47984 15.3257
169 4XCB HY0 0.001827 0.47022 15.3257
170 4BG1 IVL 0.001312 0.47427 18.1818
171 2XIQ MLC 0.03804 0.40472 18.1818
172 2NNQ T4B 0.01935 0.42957 18.3206
173 5IVE 6E8 0.0000001574 0.69903 19.0909
174 1I82 BGC BGC 0.01219 0.40088 21.164
175 4QM9 CYS 0.0002825 0.46593 22.7273
176 4ZU4 4TG 0.01701 0.40659 22.7273
177 4IDT T28 0.02077 0.40318 22.7273
178 1OIK C26 0.0004837 0.48554 27.2727
179 1OIK AKG 0.0001043 0.48499 27.2727
180 1OIJ AKG 0.0005313 0.43887 27.2727
181 5LXT GTP 0.03492 0.43632 27.2727
182 3MTX PGT 0.03503 0.40967 27.2727
183 2ET1 GLV 0.0007763 0.45859 31.8182
184 1N5S ADL 0.004732 0.43596 31.8182
185 4L2I NAD 0.04731 0.41492 31.8182
186 1CBF SAH 0.04912 0.40679 31.8182
187 3KV4 OGA 0.00005923 0.5128 36.3636
188 5C5T AKG 0.0002141 0.49206 40.9091
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