Receptor
PDB id Resolution Class Description Source Keywords
6O6Z 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CSM6 H381A IN COMPLEX WITH CA4 BY COCRYSTALLIZATION OF CA4 AND CSM6 THERMOCOCCUS ONNURINEUS (STRAIN NA1) TYPE III-A CRISPR-CAS SYSTEM; CSM6 IMMUNE SYSTEM
Ref.: CRISPR-CAS III-A CSM6 CARF DOMAIN IS A RING NUCLEAS TRIGGERING STEPWISE CA4CLEAVAGE WITH APA>P FORMATIO TERMINATING RNASE ACTIVITY. MOL.CELL V. 75 944 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LQJ B:501;
A:501;
Valid;
Valid;
none;
none;
submit data
658.412 C20 H24 N10 O12 P2 c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6O6Y 1.96 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CSM6 IN COMPLEX WITH CYCLIC-TETRAADENYL BY COCRYSTALLIZATION OF CSM6 AND CA4 THERMOCOCCUS ONNURINEUS TYPE III-A CRISPR-CAS SYSTEM; CSM6 IN COMPLEX WITH CA4 BY COCRYSTALLIZATION OF CSM6 AND CA4 IMMUNE SYSTEM
Ref.: CRISPR-CAS III-A CSM6 CARF DOMAIN IS A RING NUCLEAS TRIGGERING STEPWISE CA4CLEAVAGE WITH APA>P FORMATIO TERMINATING RNASE ACTIVITY. MOL.CELL V. 75 944 2019
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6O70 - LQJ C20 H24 N10 O12 P2 c1nc(c2c(n....
2 6O6X - A A A A n/a n/a
3 6O6Z - LQJ C20 H24 N10 O12 P2 c1nc(c2c(n....
4 6O6V - A A A A n/a n/a
5 6O6Y - LQJ C20 H24 N10 O12 P2 c1nc(c2c(n....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6O70 - LQJ C20 H24 N10 O12 P2 c1nc(c2c(n....
2 6O6X - A A A A n/a n/a
3 6O6Z - LQJ C20 H24 N10 O12 P2 c1nc(c2c(n....
4 6O6V - A A A A n/a n/a
5 6O6Y - LQJ C20 H24 N10 O12 P2 c1nc(c2c(n....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6O70 - LQJ C20 H24 N10 O12 P2 c1nc(c2c(n....
2 6O6X - A A A A n/a n/a
3 6O6Z - LQJ C20 H24 N10 O12 P2 c1nc(c2c(n....
4 6O6V - A A A A n/a n/a
5 6O6Y - LQJ C20 H24 N10 O12 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LQJ; Similar ligands found: 161
No: Ligand ECFP6 Tc MDL keys Tc
1 LQJ 1 1
2 GGZ 0.708333 0.825
3 ACK 0.604396 0.914286
4 3AM 0.593407 0.929577
5 A3P 0.556701 0.943662
6 PAP 0.554455 0.930556
7 APU 0.546219 0.92
8 PPS 0.538462 0.82716
9 25A 0.513761 0.944444
10 9BG 0.504 0.896104
11 AV2 0.490741 0.891892
12 ADP 0.490196 0.917808
13 A2D 0.49 0.944444
14 A 0.489796 0.916667
15 AMP 0.489796 0.916667
16 25L 0.486957 0.931507
17 AN2 0.485437 0.905405
18 38V 0.481203 0.839506
19 AGS 0.481132 0.87013
20 AD9 0.481132 0.893333
21 BA3 0.480392 0.944444
22 ATP 0.47619 0.917808
23 HEJ 0.47619 0.917808
24 B4P 0.475728 0.944444
25 AP5 0.475728 0.944444
26 QQY 0.474747 0.864865
27 7D5 0.474227 0.878378
28 OZV 0.473214 0.944444
29 ACQ 0.472222 0.893333
30 5FA 0.471698 0.917808
31 AQP 0.471698 0.917808
32 AT4 0.471154 0.881579
33 7D3 0.470588 0.88
34 ATR 0.46729 0.916667
35 M33 0.466667 0.905405
36 ADX 0.466667 0.82716
37 CA0 0.466667 0.893333
38 A2P 0.466019 0.929577
39 QQX 0.464646 0.853333
40 A22 0.464286 0.931507
41 UPA 0.464 0.907895
42 ACP 0.462264 0.893333
43 50T 0.462264 0.88
44 KG4 0.462264 0.893333
45 ABM 0.460784 0.891892
46 45A 0.460784 0.891892
47 ANP 0.458716 0.893333
48 AR6 0.457944 0.917808
49 PRX 0.457944 0.868421
50 2A5 0.457944 0.893333
51 APR 0.457944 0.917808
52 APC 0.457944 0.881579
53 ADQ 0.45614 0.945205
54 UCG 0.455882 0.860759
55 SRA 0.455446 0.868421
56 AMP MG 0.455446 0.902778
57 HQG 0.455357 0.905405
58 2AM 0.454545 0.916667
59 8LE 0.454545 0.87013
60 7D4 0.45283 0.88
61 GPX 0.452174 0.844156
62 AP2 0.451923 0.881579
63 A12 0.451923 0.881579
64 8LQ 0.451327 0.881579
65 ATF 0.45045 0.881579
66 NA7 0.448276 0.881579
67 5SV 0.447368 0.825
68 6YZ 0.446429 0.893333
69 T99 0.445455 0.881579
70 TAT 0.445455 0.881579
71 ADP BEF 0.443396 0.916667
72 ADP MG 0.443396 0.916667
73 A2R 0.442478 0.905405
74 ATP A A A 0.441667 0.930556
75 ATP A 0.441667 0.930556
76 5AL 0.441441 0.905405
77 OVE 0.441176 0.88
78 ADN 0.44086 0.819444
79 XYA 0.44086 0.819444
80 RAB 0.44086 0.819444
81 DLL 0.439655 0.931507
82 AU1 0.439252 0.893333
83 OOB 0.434783 0.931507
84 SRP 0.433628 0.906667
85 8LH 0.433628 0.906667
86 12D 0.432 0.785714
87 0WD 0.431818 0.871795
88 PAJ 0.431034 0.860759
89 4AD 0.431034 0.87013
90 BIS 0.428571 0.858974
91 1ZZ 0.428571 0.817073
92 3OD 0.428571 0.893333
93 00A 0.42735 0.883117
94 ADV 0.427273 0.881579
95 RBY 0.427273 0.881579
96 QA7 0.426087 0.87013
97 OAD 0.423729 0.893333
98 3UK 0.423729 0.918919
99 9X8 0.423729 0.87013
100 8QN 0.422414 0.905405
101 WAQ 0.420168 0.858974
102 B5V 0.420168 0.906667
103 V3L 0.419643 0.917808
104 DCA 0.419118 0.781609
105 A1R 0.418803 0.883117
106 A3R 0.418803 0.883117
107 AMO 0.418803 0.881579
108 B5M 0.418033 0.894737
109 FYA 0.416667 0.905405
110 SON 0.416667 0.881579
111 ZZB 0.416667 0.817073
112 TXA 0.416667 0.881579
113 PTJ 0.416667 0.848101
114 PUA 0.416058 0.860759
115 ANZ 0.416 0.822785
116 V2G 0.415929 0.871795
117 AHX 0.415254 0.871795
118 JNT 0.415254 0.918919
119 7D7 0.414894 0.767123
120 ADP PO3 0.414414 0.916667
121 ATP MG 0.414414 0.916667
122 APC MG 0.414414 0.891892
123 128 0.414062 0.776471
124 NAX 0.414062 0.85
125 MAP 0.413793 0.87013
126 TM1 0.413223 0.795181
127 DQV 0.412698 0.931507
128 ALF ADP 0.412281 0.846154
129 ADP BMA 0.411765 0.918919
130 V1N 0.41129 0.917808
131 4UV 0.41129 0.894737
132 CMP 0.411215 0.928571
133 2BA 0.411215 0.942857
134 BEF ADP 0.410714 0.891892
135 9SN 0.409836 0.871795
136 LAQ 0.409449 0.817073
137 NPW 0.409091 0.839506
138 CUU 0.409091 0.917808
139 ETB 0.408759 0.790698
140 LAD 0.408333 0.860759
141 J4G 0.408333 0.87013
142 PR8 0.408333 0.85
143 G3A 0.408 0.871795
144 GAP 0.40708 0.893333
145 FA5 0.406504 0.906667
146 B5Y 0.406504 0.894737
147 KMQ 0.406504 0.881579
148 NB8 0.404959 0.848101
149 ME8 0.404959 0.817073
150 4UU 0.404762 0.894737
151 G5P 0.404762 0.871795
152 LMS 0.403846 0.804878
153 COA 0.402878 0.781609
154 0T1 0.402878 0.781609
155 5N5 0.402062 0.794521
156 GTA 0.401575 0.839506
157 CMX 0.401408 0.781609
158 1HE 0.401361 0.747253
159 VO4 ADP 0.4 0.893333
160 ANP MG 0.4 0.905405
161 TYM 0.4 0.906667
Similar Ligands (3D)
Ligand no: 1; Ligand: LQJ; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6O6Y; Ligand: ACK; 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: 6o6y.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6O6Y; Ligand: ACK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6o6y.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6O6Y; Ligand: LQJ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6o6y.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6O6Y; Ligand: LQJ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6o6y.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
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