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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:206;
A:208;
A:203;
A:207;
A:205;
A:209;
A:204;
A:202;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
GQ8 A:210;
Valid;
none;
Kd = 0.0058 uM
414.503 C24 H26 N6 O C[C@H...
SO4 A:201;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
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 1443 families.
1 6HPY - GKN C20 H23 N O3 CC(C)(C)c1....
2 6HT1 Kd = 0.26 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 1205 families.
1 6HPY - GKN C20 H23 N O3 CC(C)(C)c1....
2 6HT1 Kd = 0.26 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 ic50 = 0.26 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 1039 families.
1 6HPY - GKN C20 H23 N O3 CC(C)(C)c1....
2 6HT1 Kd = 0.26 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 ic50 = 0.26 uM PHQ GLN THR ALA ARG LYS NH2 FOA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GQ8; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 GQ8 1 1
2 GQ5 0.765957 0.935484
3 GKT 0.443396 0.772727
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: 117
This union binding pocket(no: 1) in the query (biounit: 6ht0.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3MWS 017 None
2 5T2Z 017 None
3 2P3C 3TL None
4 2FXD DR7 None
5 4EHU ANP None
6 5NII FAD None
7 1JQY A32 None
8 2BNE U5P None
9 3NWQ 2NC None
10 1TKE SER 1.29032
11 4JE7 BB2 1.29032
12 4ASJ N6A 1.29032
13 1RDL MMA 1.76991
14 3D91 REM 1.93548
15 3CTL S6P 1.93548
16 5XDT MB3 1.93548
17 3FSM 2NC 1.93548
18 3T3C 017 2.0202
19 1BAI 0Q4 2.41935
20 1U3G THF 2.58065
21 2OKL BB2 3.22581
22 4QYS PLP SEP 3.22581
23 1FL2 FAD 3.22581
24 3PPM JG1 3.22581
25 3FV3 IVA VAL VAL STA ALA STA 3.22581
26 4GJ3 0XP 3.22581
27 2QZX IVA VAL VAL STA ALA STA 3.22581
28 1MUU NAD 3.22581
29 5Y4R C2E 3.22581
30 3HIW C2X 3.22581
31 3NY4 SMX 3.22581
32 2J4K U5P 3.87097
33 1U1F 183 3.87097
34 6ALW BNV 3.87097
35 3CRZ NAP 3.87097
36 3CRZ FAD 3.87097
37 6GEH FAD 3.87097
38 4B4D FAD 3.87097
39 4A2B AGS 3.87097
40 4TXJ THM 3.87097
41 1MJT NAD 3.87097
42 4A2A ATP 3.87097
43 2ED4 FAD 4.02685
44 4BUY F37 4.51613
45 5NWD 9C8 4.51613
46 2EUG URA 4.51613
47 1N07 FMN 4.51613
48 4KQR VPP 4.51613
49 1SIV PSI 5.05051
50 5HV7 RBL 5.16129
51 4WS6 WBU 5.16129
52 3APT FAD 5.16129
53 5JVB 2PO 5.16129
54 4IP7 FBP 5.16129
55 1ZOA 140 5.16129
56 3PVW QRX 5.16129
57 1TB4 PEJ 5.16129
58 3P7G MAN 5.47945
59 5JGL SAM 5.80645
60 1P3D UMA 5.80645
61 6FNU FAD 5.80645
62 1S17 GNR 5.80645
63 2B4R NAD 5.80645
64 2B4R AES 5.80645
65 3IAE D7K 5.80645
66 6C8X BVR 6.06061
67 3S43 478 6.06061
68 6AMI TRP 6.45161
69 1KUV CA5 6.45161
70 3QPB R1P 6.45161
71 4YKG FAD 6.45161
72 3O8M BGC 6.45161
73 3O8M GLC 6.45161
74 6AM8 PLT 6.45161
75 3WSJ MK1 6.89655
76 2O4N TPV 7.07071
77 5JF2 SF7 7.09677
78 4EOX 0S5 7.09677
79 6GQM F8H 7.09677
80 1KAE NAD 7.09677
81 3GBR PRP 7.09677
82 1CS4 FOK 7.74194
83 1CS4 101 7.74194
84 1PVC ILE SER GLU VAL 7.74194
85 6A3J NAI 7.74194
86 1I1D 16G 9.03226
87 3W6X HZP 9.03226
88 1I1D COA 9.03226
89 3GGU 017 9.09091
90 4M8X KGQ 9.09091
91 4YHQ G10 9.09091
92 3VBK 0FX 9.67742
93 3VBK COA 9.67742
94 3MJY IJZ 9.67742
95 3MJY FMN 9.67742
96 1G27 BB1 9.67742
97 1Q8Y ADP 9.67742
98 5GZ9 ANP 9.67742
99 2Q16 ITT 9.67742
100 3VYK MMA MAN NAG MAN NAG NAG 10.0775
101 1U8V FAD 10.3226
102 3MAG SAH 10.9677
103 3BJE R1P 10.9677
104 1EP2 FMN 11.6129
105 1Q1Y BB2 11.6129
106 3D36 ADP 13.5484
107 4NJS G08 14.1414
108 2P3B 3TL 14.1414
109 1A8P FAD 14.1935
110 3R5W F42 15.1786
111 4UP4 GAL NAG 15.4839
112 2WL5 COA 15.4839
113 3U7S 017 16.1616
114 5IOK ACE GLN THR ALA ARG KCR SER THR 21.1268
115 5ZEC NAP 21.9355
116 1IDA 0PO 22.2222
117 5O2J 2PO 23.871
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