Receptor
PDB id Resolution Class Description Source Keywords
6CGN 2.26 Å EC: 1.17.4.1 X-RAY CRYSTAL STRUCTURE OF BACILLUS SUBTILIS RIBONUCLEOTIDE NRDE ALPHA SUBUNIT DAMP-BOUND (PH 7) BACILLUS SUBTILIS RIBONUCLEOTIDE REDUCTASE ALLOSTERY NUCLEOTIDE METABOLISM OXIDOREDUCTASE DAMP
Ref.: AN ENDOGENOUS DAMP LIGAND INBACILLUS SUBTILISCLASS PROMOTES ASSEMBLY OF A NONCANONICAL DIMER FOR REGUL DATP. PROC. NATL. ACAD. SCI. V. 115 E4594 2018 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:804;
A:805;
A:803;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
PO4 A:802;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
DA A:801;
Valid;
none;
submit data
331.222 C10 H14 N5 O6 P c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6CGN 2.26 Å EC: 1.17.4.1 X-RAY CRYSTAL STRUCTURE OF BACILLUS SUBTILIS RIBONUCLEOTIDE NRDE ALPHA SUBUNIT DAMP-BOUND (PH 7) BACILLUS SUBTILIS RIBONUCLEOTIDE REDUCTASE ALLOSTERY NUCLEOTIDE METABOLISM OXIDOREDUCTASE DAMP
Ref.: AN ENDOGENOUS DAMP LIGAND INBACILLUS SUBTILISCLASS PROMOTES ASSEMBLY OF A NONCANONICAL DIMER FOR REGUL DATP. PROC. NATL. ACAD. SCI. V. 115 E4594 2018 U.S.A.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 6CGN - DA C10 H14 N5 O6 P c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 6CGN - DA C10 H14 N5 O6 P c1nc(c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 6CGN - DA C10 H14 N5 O6 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DA; Similar ligands found: 142
No: Ligand ECFP6 Tc MDL keys Tc
1 DA 1 1
2 D5M 1 1
3 DAT 0.816901 0.971831
4 AS 0.808824 0.945205
5 DTP 0.773333 0.971831
6 3L1 0.707692 0.833333
7 3D1 0.707692 0.833333
8 DOI 0.68 0.916667
9 5F1 0.661765 0.816901
10 101 0.613333 0.943662
11 CPA 0.585859 0.860759
12 7D5 0.581081 0.890411
13 6OG 0.580247 0.932432
14 103 0.578947 0.849315
15 AMP 0.558442 0.902778
16 A 0.558442 0.902778
17 A3P 0.54321 0.902778
18 DDS 0.528736 0.916667
19 A2P 0.52439 0.915493
20 DG 0.511905 0.894737
21 DGP 0.511905 0.894737
22 HF7 0.511111 0.958333
23 ZDA 0.505747 0.826667
24 ABM 0.5 0.853333
25 3AT 0.494382 0.90411
26 7D3 0.493976 0.866667
27 DA DT DA DA 0.491379 0.82716
28 ADP 0.482353 0.878378
29 A2D 0.481928 0.853333
30 V3L 0.477778 0.878378
31 DI 0.476744 0.893333
32 2AM 0.475 0.902778
33 PPS 0.472527 0.792683
34 PAP 0.47191 0.890411
35 7D4 0.471264 0.866667
36 ADX 0.471264 0.771084
37 BA3 0.470588 0.853333
38 A12 0.470588 0.893333
39 AP2 0.470588 0.893333
40 3AM 0.469136 0.888889
41 MDR 0.467532 0.780822
42 HEJ 0.465909 0.878378
43 ATP 0.465909 0.878378
44 AP5 0.465116 0.853333
45 B4P 0.465116 0.853333
46 PRX 0.460674 0.855263
47 APC 0.460674 0.893333
48 5FA 0.460674 0.878378
49 2A5 0.460674 0.905405
50 AQP 0.460674 0.878378
51 3AD 0.460526 0.791667
52 AN2 0.45977 0.866667
53 AT4 0.45977 0.844156
54 SRA 0.457831 0.855263
55 OVE 0.457831 0.866667
56 ATR 0.455556 0.902778
57 M33 0.454545 0.842105
58 AU1 0.454545 0.855263
59 CA0 0.454545 0.831169
60 2FD 0.45 0.802632
61 ACP 0.449438 0.88
62 50T 0.449438 0.866667
63 25A 0.447917 0.878378
64 7D7 0.445946 0.753425
65 ACQ 0.445652 0.88
66 T99 0.445652 0.844156
67 TAT 0.445652 0.844156
68 AR6 0.444444 0.853333
69 APR 0.444444 0.853333
70 A1R 0.443299 0.894737
71 A3R 0.443299 0.894737
72 RAB 0.44 0.756757
73 XYA 0.44 0.756757
74 ADN 0.44 0.756757
75 AGS 0.43956 0.833333
76 RBY 0.43956 0.868421
77 SAP 0.43956 0.833333
78 AD9 0.43956 0.855263
79 ADV 0.43956 0.868421
80 CL9 0.4375 0.802632
81 AV2 0.43617 0.853333
82 NA7 0.434343 0.918919
83 6YZ 0.431579 0.88
84 ANP 0.430108 0.855263
85 ADS THS THS THS 0.42735 0.767442
86 A2R 0.427083 0.866667
87 SON 0.426966 0.893333
88 5AL 0.425532 0.842105
89 ANZ 0.424528 0.7875
90 ADP PO3 0.423913 0.851351
91 GGZ 0.42268 0.768293
92 A22 0.42268 0.866667
93 3DH 0.421687 0.714286
94 TM1 0.421569 0.741176
95 DG DA DC DG 0.421053 0.819277
96 ALF ADP 0.421053 0.7875
97 ATF 0.421053 0.844156
98 ADP ALF 0.421053 0.7875
99 A A A 0.42 0.891892
100 5SV 0.418367 0.835443
101 ARJ 0.417722 0.712329
102 SRP 0.416667 0.868421
103 GAP 0.414894 0.807692
104 DGI 0.414894 0.883117
105 MTA 0.414634 0.714286
106 4AD 0.414141 0.857143
107 ADQ 0.414141 0.831169
108 ZZB 0.412281 0.761905
109 LMS 0.411765 0.75
110 PTJ 0.411765 0.8125
111 QQY 0.411765 0.802632
112 FYA 0.411765 0.917808
113 NB8 0.411765 0.835443
114 ACK 0.411765 0.847222
115 5N5 0.410256 0.733333
116 DLL 0.41 0.842105
117 MAP 0.408163 0.833333
118 CC5 0.407895 0.777778
119 3UK 0.405941 0.831169
120 DA DC DG DA 0.405797 0.851852
121 A4D 0.405063 0.733333
122 5CD 0.405063 0.743243
123 8QN 0.40404 0.842105
124 9ZD 0.40404 0.822785
125 OOB 0.40404 0.842105
126 9ZA 0.40404 0.822785
127 9SN 0.403846 0.790123
128 DTA 0.402439 0.75
129 A3G 0.402299 0.763158
130 NEC 0.402299 0.688312
131 2VA 0.402174 0.717949
132 5X8 0.402174 0.75
133 ADP VO4 0.402062 0.842105
134 VO4 ADP 0.402062 0.842105
135 B5V 0.401961 0.820513
136 WAQ 0.401961 0.87013
137 PR8 0.401961 0.860759
138 QQX 0.4 0.792208
139 PAJ 0.4 0.780488
140 AFX 0.4 0.625
141 5AS 0.4 0.727273
142 AMO 0.4 0.868421
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6CGN; Ligand: DA; 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: 6cgn.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6CGN; Ligand: DA; 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: 6cgn.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6CGN; Ligand: DA; 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: 6cgn.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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