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
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
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 3AVS - OGA C4 H5 N O5 C(C(=O)O)N....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 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 3AVS - OGA C4 H5 N O5 C(C(=O)O)N....
50% Homology Family (5)
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 3AVS - OGA C4 H5 N O5 C(C(=O)O)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 : 3AVS; Ligand: OGA; Similar sites found: 129
This union binding pocket(no: 1) in the query (biounit: 3avs.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UNB AKG 0.00005617 0.40112 1.28617
2 3IES M24 0.0229 0.41727 1.31827
3 2FCU AKG 0.0003316 0.48353 1.59744
4 4TWL ASC 0.008783 0.41329 1.62602
5 3H7J PPY 0.002095 0.41149 1.64609
6 4M26 AKG 0.002522 0.44026 1.69492
7 1Y7P RIP 0.01037 0.40915 1.79372
8 3W21 AKG 0.00005597 0.45781 1.8315
9 3ZDS HQ9 0.0009361 0.46031 1.84758
10 3ZDS HMQ 0.001254 0.43767 1.84758
11 3ZDS OMD 0.002906 0.4286 1.84758
12 3ZDS M8O 0.003227 0.42644 1.84758
13 2CWH PYC 0.01521 0.42555 2.04082
14 5V1B 8UY 0.003344 0.43101 2.08333
15 2OFV 242 0.02682 0.41363 2.16606
16 5UIU 8CG 0.00397 0.45094 2.16718
17 4MLO PAM 0.002247 0.44174 2.17391
18 5HV0 AKG 0.00001557 0.54658 2.30415
19 4CJN QNZ 0.01356 0.40787 2.44821
20 4WOE ADP 0.01329 0.40535 2.44821
21 4YRD 3IT 0.0002363 0.48868 2.50696
22 3HX3 RET 0.005155 0.42852 2.53165
23 5FQK 6NT 0.01372 0.40211 2.60223
24 5HES 032 0.02312 0.40148 2.60586
25 3KV5 OGA 0.0002425 0.4886 2.66393
26 5TFZ 7BC 0.0004921 0.46525 2.66667
27 2X4Z X4Z 0.01453 0.42661 2.7027
28 5M0T AKG 0.00822 0.41702 2.72109
29 3OV6 MK0 0.02783 0.40834 2.77078
30 4JZR 4JR 0.003272 0.42616 2.77778
31 4CCK OGA 0.000008829 0.56374 2.78373
32 4CCN OGA 0.00001711 0.54903 2.78373
33 4CCO OGA 0.00006214 0.51554 2.78373
34 4Y3O OGA 0.000008612 0.56507 2.7897
35 1GP6 QUE 0.003162 0.4516 2.80899
36 1GP6 SIN 0.002942 0.4516 2.80899
37 4XZ6 TMO 0.005557 0.41857 2.94985
38 2ET1 GLV 0.0006881 0.46799 2.98507
39 1ODM ASV 0.0002176 0.40231 3.02115
40 3PUA OGA 0.0008732 0.46163 3.06122
41 2JIG PD2 0.00005403 0.51081 3.125
42 1RYA GDP 0.02857 0.40269 3.125
43 1ZOA 140 0.02482 0.41646 3.17125
44 5L9V OGA 0.001882 0.42872 3.1746
45 4D4U FUC NDG GAL FUC 0.004095 0.42802 3.1746
46 5L9B AKG 0.002722 0.42174 3.1746
47 3KV4 OGA 0.0001305 0.50284 3.3557
48 2VQ5 HBA 0.001149 0.40811 3.48259
49 5IQT AKG 0.00001538 0.45745 3.49206
50 5IQT 6CU 0.0001734 0.40146 3.49206
51 5C3R HMU 0.0006936 0.41951 3.49854
52 5C3R AKG 0.0006936 0.41951 3.49854
53 5I0U DCY 0.00008062 0.49115 3.5
54 4H69 10Y 0.007027 0.40327 3.60825
55 5UQD AKG 0.0000001322 0.66185 3.61991
56 4B1L FRU 0.02435 0.40215 3.63636
57 2Y0I AKG 0.00002744 0.53696 3.69318
58 1H2K OGA 0.00001195 0.55571 3.72493
59 3P3N AKG 0.00001347 0.55297 3.72493
60 2WA4 069 0.000001847 0.54966 3.72493
61 2XUM OGA 0.0000162 0.5485 3.72493
62 4B7E OGA 0.00003551 0.53115 3.72493
63 1OS7 AKG 0.0001009 0.43098 3.88693
64 1OS7 TAU 0.0001009 0.43098 3.88693
65 1NX4 AKG 0.000979 0.43336 4.0293
66 3NNF AKG 0.00141 0.41937 4.06977
67 4ZXA H8N 0.0002889 0.47624 4.16667
68 5FYR INS 0.009368 0.41023 4.36242
69 4QXB OGA 0.0000221 0.52925 4.41176
70 2BOS GLA GAL 0.01 0.41181 4.41176
71 1V9N NDP 0.01181 0.43017 4.44444
72 5IXJ THR 0.03368 0.40399 4.54545
73 4QM9 CYS 0.0004199 0.47967 4.62428
74 3DOO SKM 0.008343 0.42239 4.69314
75 1J3R 6PG 0.003858 0.42544 4.73684
76 4XAC AKG 0.0001342 0.50051 4.7619
77 2RDQ AKG 0.00002532 0.44574 4.86111
78 4WVW SLT 0.006696 0.43046 4.86111
79 3M3E GAL A2G NPO 0.0111 0.40588 4.96894
80 1O7N IND 0.005975 0.41632 5.15464
81 3JRS A8S 0.02226 0.40231 5.28846
82 1MDC PLM 0.0114 0.41861 5.30303
83 2HK9 SKM 0.006798 0.42173 5.45455
84 1I06 TZL 0.01178 0.40421 5.55556
85 3N9Q OGA 0.0003997 0.48186 5.64972
86 3N9O OGA 0.0004375 0.48026 5.64972
87 3N9P OGA 0.0004521 0.47953 5.64972
88 3PUR 2HG 0.0004948 0.47387 5.64972
89 5HZX 2GE 0.0003639 0.46194 5.68182
90 5C5T AKG 0.0004723 0.4661 5.70175
91 3ZW2 NAG GAL FUC 0.01006 0.41006 5.74713
92 3ZW2 GAL FUC 0.009301 0.40948 5.74713
93 2OS2 OGA 0.0000000002182 0.7943 5.77428
94 2YBP 2HG 0.0000000002194 0.79405 5.77428
95 2GQS C2R 0.002281 0.40758 5.90717
96 5F3I 5UJ 0.00000003466 0.75025 6.11111
97 2OG7 SIN 0.001671 0.4521 6.72269
98 1WBI BTN 0.003477 0.40376 6.97674
99 5LUN OGA 0.0005328 0.46998 7.10227
100 3OPT AKG 0.000000002644 0.73825 7.23861
101 5JSP DQY 0.01079 0.40779 7.9602
102 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.0004552 0.41917 7.9646
103 4NAO AKG 0.001845 0.44621 7.97546
104 5EPA AKG 0.0001546 0.49622 8.24373
105 4C1K PEP 0.009433 0.40426 8.39695
106 3AMN CBK 0.02173 0.40595 8.67924
107 2CBO TH2 0.005001 0.42444 8.69565
108 4GJY OGA 0.000003067 0.58522 8.93617
109 5I8T LAC 0.0003863 0.4768 8.93855
110 2ARC ARA 0.001595 0.441 9.14634
111 5KEW 6SB 0.007916 0.41635 9.57447
112 4J25 OGA 0.00003742 0.53048 9.60699
113 4K55 H6P 0.008929 0.41026 11.2903
114 5UKL SIX 0.02298 0.40891 11.2903
115 1LRH NLA 0.0008124 0.45785 12.8834
116 4IGQ THR M3L GLN 0.0000001562 0.65388 13.0556
117 4IGQ OGA 0.000000001215 0.5996 13.0556
118 2QL9 CIT 0.01143 0.40673 13.2948
119 1H2M OGA 0.00001219 0.55521 13.4615
120 1OIK AKG 0.0001073 0.50495 13.9535
121 1OIK C26 0.0008008 0.42333 13.9535
122 1OIJ AKG 0.0008791 0.41609 13.9535
123 1NCQ W11 0.002375 0.44717 14.7059
124 4XCB AKG 0.0003213 0.48071 15.3257
125 4GGZ BTN 0.007616 0.40092 15.6522
126 2QZT PLM 0.0124 0.42406 16.2162
127 5JO1 6LM 0.02107 0.40185 17.8378
128 5IVE 6E8 0.000001 0.42203 19.0909
129 4YEF 4CQ 0.01405 0.40022 23.5955
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