Receptor
PDB id Resolution Class Description Source Keywords
6HPZ 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ENL (MLLT1) IN COMPLEX WITH ACETYLLYSIN HOMO SAPIENS YEATS DOMAIN INHIBITOR COMPLEX STRUCTURAL GENOMICS STRUCTGENOMICS CONSORTIUM SGC TRANSCRIPTION
Ref.: STRUCTURE-BASED APPROACH TOWARD IDENTIFICATION OF I FRAGMENTS FOR ELEVEN-NINETEEN-LEUKEMIA PROTEIN (ENL J.MED.CHEM. V. 61 10929 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALY A:203;
 Valid;
 none;
 submit data
188.224 C8 H16 N2 O3 CC(=O...
EDO A:201;
A:202;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HT0 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MLLT1 (ENL) YEATS DOMAIN IN COMPLEXED W COMPOUND 94 HOMO SAPIENS TRANSCRIPTION YEATS DOMAIN ENL MLLT1 CHEMICAL PROBE INHSTRUCTURAL GENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC
Ref.: DISCOVERY OF AN MLLT1/3 YEATS DOMAIN CHEMICAL PROBE ANGEW. CHEM. INT. ED. ENGL. V. 57 16302 2018
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6HPY - GKN C20 H23 N O3 CC(C)(C)c1....
2 6HT1 Kd = 0.077 uM GQ5 C22 H24 N6 O C[C@H]1CCC....
3 6HPW Kd ~ 807 nM GKT C21 H23 I N4 O Cc1ccc(cc1....
4 6HPZ - ALY C8 H16 N2 O3 CC(=O)NCCC....
5 6HT0 Kd = 0.0058 uM GQ8 C24 H26 N6 O C[C@H]1CCC....
6 6HPX - GKQ C21 H23 Cl N4 O c1cc(cc(c1....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6HPY - GKN C20 H23 N O3 CC(C)(C)c1....
2 6HT1 Kd = 0.077 uM GQ5 C22 H24 N6 O C[C@H]1CCC....
3 6HPW Kd ~ 807 nM GKT C21 H23 I N4 O Cc1ccc(cc1....
4 6HPZ - ALY C8 H16 N2 O3 CC(=O)NCCC....
5 6HT0 Kd = 0.0058 uM GQ8 C24 H26 N6 O C[C@H]1CCC....
6 6HPX - GKQ C21 H23 Cl N4 O c1cc(cc(c1....
7 5YYF Kd = 0.33 uM PHQ GLN THR ALA ARG LYS NH2 FOA n/a n/a
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6HPY - GKN C20 H23 N O3 CC(C)(C)c1....
2 6HT1 Kd = 0.077 uM GQ5 C22 H24 N6 O C[C@H]1CCC....
3 6HPW Kd ~ 807 nM GKT C21 H23 I N4 O Cc1ccc(cc1....
4 6HPZ - ALY C8 H16 N2 O3 CC(=O)NCCC....
5 6HT0 Kd = 0.0058 uM GQ8 C24 H26 N6 O C[C@H]1CCC....
6 6HPX - GKQ C21 H23 Cl N4 O c1cc(cc(c1....
7 5YYF Kd = 0.33 uM PHQ GLN THR ALA ARG LYS NH2 FOA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ALY; Similar ligands found: 44
No: Ligand ECFP6 Tc MDL keys Tc
1 ALY 1 1
2 HRG 0.65 0.634146
3 9YT 0.621622 0.888889
4 MLZ 0.615385 0.763158
5 LBY 0.574468 0.688889
6 0TF 0.553191 0.815789
7 2YG 0.541667 0.815789
8 ILO 0.534884 0.717949
9 LYS 0.512821 0.742857
10 CIR 0.512195 0.74359
11 ONH 0.5 0.619048
12 MLY 0.5 0.651163
13 DLY 0.487179 0.764706
14 PYL 0.482143 0.695652
15 2YC 0.482143 0.695652
16 CCL 0.481481 0.652174
17 NMM 0.478261 0.642857
18 LYS ALA ALA ARG ALY SER ALA PRO ALA 0.477273 0.828571
19 DHH 0.475 0.621622
20 API 0.472222 0.685714
21 5D4 0.472222 0.710526
22 5CT 0.469388 0.658537
23 1J1 0.464286 0.688889
24 NPI 0.463415 0.666667
25 NLE 0.461538 0.638889
26 SHR 0.46 0.756757
27 2MR 0.44898 0.627907
28 VIO 0.44898 0.627907
29 2YF 0.448276 0.673913
30 VUR 0.446809 0.619048
31 4JK 0.446809 0.642857
32 9VC 0.440678 0.666667
33 JM2 0.44 0.6
34 WT2 0.4375 0.692308
35 ORN 0.435897 0.735294
36 2YJ 0.431373 0.815789
37 8WS 0.428571 0.769231
38 LN6 0.423077 0.666667
39 2YH 0.42 0.810811
40 REZ 0.42 0.810811
41 9U9 0.419355 0.625
42 JM7 0.415094 0.636364
43 UN1 0.414634 0.638889
44 11C 0.414634 0.638889
Similar Ligands (3D)
Ligand no: 1; Ligand: ALY; Similar ligands found: 154
No: Ligand Similarity coefficient
1 DNN 0.9609
2 EXY 0.9505
3 9J6 0.9341
4 KAP 0.9330
5 ARG 0.9308
6 NOT 0.9297
7 2NP 0.9291
8 G3M 0.9240
9 NFZ 0.9235
10 19N 0.9216
11 3KJ 0.9193
12 DA2 0.9186
13 XRX 0.9185
14 KPV 0.9170
15 S2C 0.9170
16 MGB 0.9168
17 LPA 0.9133
18 OJD 0.9117
19 HAR 0.9110
20 LPB 0.9100
21 KNA 0.9095
22 9OD 0.9094
23 8AC 0.9077
24 DKA 0.9074
25 IAR 0.9070
26 DAR 0.9060
27 OKP 0.9058
28 XI7 0.9042
29 E8U 0.9040
30 GGB 0.9031
31 6HN 0.9029
32 26P 0.9024
33 GGG 0.9004
34 TEG 0.9002
35 SB7 0.9001
36 NNH 0.8997
37 AHL 0.8991
38 4DI 0.8983
39 PML 0.8982
40 7XA 0.8978
41 N8C 0.8976
42 Z70 0.8962
43 J9Y 0.8960
44 CLT 0.8959
45 3CX 0.8958
46 GC7 0.8958
47 PHQ DAL 0.8956
48 DTB 0.8954
49 RGP 0.8949
50 5KJ 0.8944
51 U4G 0.8937
52 5UF 0.8936
53 2J3 0.8933
54 IJ6 0.8924
55 1N5 0.8922
56 S0B 0.8919
57 BSC 0.8904
58 4KJ 0.8901
59 GVA 0.8900
60 ABH 0.8895
61 1KJ 0.8893
62 L06 0.8893
63 REG 0.8892
64 M3L 0.8891
65 M5P 0.8883
66 6C8 0.8880
67 N9M 0.8876
68 XOG 0.8871
69 5PV 0.8869
70 XRS 0.8861
71 KLS 0.8855
72 SPD 0.8851
73 3GZ 0.8845
74 HL6 0.8845
75 EEK 0.8844
76 OKS 0.8837
77 D53 0.8837
78 SX2 0.8825
79 ZE7 0.8819
80 S0A 0.8819
81 5TO 0.8812
82 P93 0.8811
83 SB9 0.8811
84 OCA 0.8810
85 JX7 0.8809
86 JF5 0.8797
87 HSA 0.8796
88 0XR 0.8793
89 FB6 0.8789
90 6XA 0.8783
91 ZZU 0.8780
92 HPX 0.8778
93 BTN 0.8775
94 0V7 0.8775
95 T03 0.8774
96 ODI 0.8770
97 6CL 0.8765
98 58X 0.8763
99 0QA 0.8761
100 FXY 0.8758
101 6C4 0.8755
102 NRG 0.8754
103 HJD 0.8753
104 GLY GLY GLY 0.8753
105 PMV 0.8748
106 DE1 0.8741
107 1PS 0.8741
108 TPM 0.8737
109 FZ3 0.8732
110 DIA 0.8723
111 TBJ 0.8722
112 EGV 0.8714
113 4Z0 0.8710
114 BZM 0.8708
115 DI9 0.8702
116 37E 0.8697
117 D10 0.8696
118 CT0 0.8688
119 8CV 0.8687
120 ENV 0.8684
121 6C5 0.8682
122 IJ1 0.8681
123 0V8 0.8681
124 OGY 0.8680
125 D1G 0.8680
126 4ZD 0.8680
127 011 0.8679
128 KPC 0.8678
129 HPK 0.8678
130 PHQ ALA 0.8672
131 HPO 0.8670
132 IMI 0.8664
133 JGY 0.8649
134 MFY 0.8631
135 5OY 0.8631
136 ENW 0.8628
137 6C9 0.8622
138 JKK 0.8622
139 3S9 0.8619
140 PZX 0.8614
141 PUW 0.8612
142 8YH 0.8603
143 11A 0.8594
144 ZIP 0.8589
145 BSA 0.8578
146 RPI 0.8572
147 1EB 0.8570
148 11X 0.8558
149 IJ4 0.8558
150 FHV 0.8551
151 BVS 0.8549
152 DAO 0.8541
153 JVD 0.8540
154 MF3 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HT0; Ligand: GQ8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6ht0.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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