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Receptor
PDB id Resolution Class Description Source Keywords
5EWK 1.6 Å EC: 2.4.2.31 SCABIN TOXIN FROM STREPTOMYCES SCABIES IN COMPLEX WITH INHIB STREPTOMYCES SCABIEI 87.22 TRANSFERASE INHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR CO
Ref.: SCABIN, A NOVEL DNA-ACTING ADP-RIBOSYLTRANSFERASE F STREPTOMYCES SCABIES. J.BIOL.CHEM. V. 291 11198 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P34 A:301;
Valid;
none;
Kd = 14 uM
295.336 C17 H17 N3 O2 CN(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EWK 1.6 Å EC: 2.4.2.31 SCABIN TOXIN FROM STREPTOMYCES SCABIES IN COMPLEX WITH INHIB STREPTOMYCES SCABIEI 87.22 TRANSFERASE INHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR CO
Ref.: SCABIN, A NOVEL DNA-ACTING ADP-RIBOSYLTRANSFERASE F STREPTOMYCES SCABIES. J.BIOL.CHEM. V. 291 11198 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5EWY Kd = 50 uM 5TQ C16 H17 F N2 O3 c1cc2c(cc1....
2 5TLB Kd = 70 uM NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
3 5EWK Kd = 14 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5EWY Kd = 50 uM 5TQ C16 H17 F N2 O3 c1cc2c(cc1....
2 5TLB Kd = 70 uM NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
3 5EWK Kd = 14 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
4 5ZJ5 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5EWY Kd = 50 uM 5TQ C16 H17 F N2 O3 c1cc2c(cc1....
2 5TLB Kd = 70 uM NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
3 5EWK Kd = 14 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
4 5ZJ5 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: P34; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 P34 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EWK; Ligand: P34; Similar sites found with APoc: 144
This union binding pocket(no: 1) in the query (biounit: 5ewk.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3KVY R2B None
2 3KVY URA None
3 3K6V CIT 2
4 5HZ9 5M8 2.22222
5 6BHV DQV 2.5
6 1SBR VIB 2.5
7 2ZE3 AKG 2.5
8 3ESS 18N 2.5
9 2G30 ALA ALA PHE 2.5
10 3LGS ADE 2.5
11 2RGO FAD 2.5
12 6GAS FAD 2.5
13 3WGT FAD 2.5
14 3WGT QSC 2.5
15 1U1F 183 2.5
16 4ZCC FAD 2.67857
17 4YJK URA 3
18 2CDU FAD 3
19 5JCA FAD 3
20 5JCA NDP 3
21 5ZYN FAD 3
22 4A59 AMP 3
23 5T67 JHZ 3
24 4C3Y ANB 3
25 4C3Y FAD 3
26 6F4W FMC 3.00429
27 3CBC DBS 3.0303
28 4FXQ G9L 3.5
29 4RF7 ARG 3.5
30 3X0V FAD 3.5
31 4YRY FAD 3.5
32 1RZM E4P 3.5
33 5G3U ITW 3.5
34 5G3U FDA 3.5
35 2UXR ICT 3.5
36 5FJN FAD 3.5
37 5FJN BE2 3.5
38 3ICT FAD 3.5
39 6EK3 OUL 4
40 1TOX NAD 4
41 2P69 PLP 4
42 1VQW FAD 4
43 2GVC FAD 4
44 2GV8 FAD 4
45 6F97 FAD 4
46 2YN4 39J 4
47 5H04 NAI 4.5
48 4GV4 MEJ 4.5
49 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 4.5
50 1EFY BZC 4.5
51 5MZI FYK 4.5
52 5MZI FAD 4.5
53 5TWB FAD 4.5
54 5Y77 FAD 4.5
55 5TS5 FAD 4.5
56 5LY1 PPI 4.5
57 2AJH MET 4.59184
58 2F5Z FAD 4.6875
59 3Q9O NAD 5
60 1E6E FAD 5
61 1E1M NAP 5
62 1E1M FAD 5
63 2NPX NAD 5
64 2NPX FAD 5
65 2Z3U CRR 5
66 4PJT 2YQ 5.5
67 3NTA FAD 5.5
68 1XHC FAD 5.5
69 2YG3 FAD 5.5
70 3WG6 NDP 5.5
71 4OKE AMP 5.95238
72 1YY5 FAD 6
73 1RSG FAD 6
74 3NTD FAD 6
75 1ELI PYC 6
76 5TTJ FAD 6
77 5F7J ADE 6
78 4Z9D NAD 6.28571
79 3H9R TAK 6.42202
80 4FK7 P34 6.5
81 3KJD 78P 6.5
82 4IV9 FAD 6.5
83 3QPB URA 6.5
84 2B56 U5P 6.5
85 1QO8 FAD 6.5
86 4ZA8 FZZ 6.5
87 4ZA8 4LU 6.5
88 4ZA8 F5C 6.5
89 4UUG PXG 6.5
90 5LYH 7B8 6.73575
91 5LX6 78P 6.80628
92 1OJZ NAD 7
93 4MSG 2C6 7
94 4J3L AJ5 7
95 5W75 SUC 7
96 4BUY F37 7
97 1RYI FAD 7
98 1RYI GOA 7
99 2XG5 EC5 7
100 2XG5 EC2 7
101 3BJE URA 7
102 4XSH NAI 7.26257
103 5NWD 9C8 7.32984
104 4L2I NAD 7.5
105 2Z3Y F2N 7.5
106 4CE5 PDG 7.5
107 1REO FAD 7.5
108 1VJ7 GPX 8
109 2RCU BUJ 8
110 2A9K NAD 8.02139
111 2Y6Q FAD 8.5
112 2Y6Q I7T 8.5
113 1UA4 AMP 8.5
114 1XK9 P34 8.83721
115 3B82 NAD 9.17874
116 1YXM ADE 9.5
117 3FPZ AHZ 9.5
118 1NW4 IMH 9.5
119 5BUK FAD 10
120 4J56 FAD 10.5
121 3E1T FAD 10.5
122 1KDK DHT 10.7345
123 2BRY FAD 11.5
124 5YSI NCA 11.8421
125 3CGD FAD 12
126 3CGD COA 12
127 3CGD NAD 12
128 3CGB FAD 12
129 4ZH7 FUC GAL NAG GAL FUC 13.5
130 3SAO DBH 13.75
131 1D4D FAD 15.5
132 1GZF NAD 16.5
133 1GZF ADP 16.5
134 1GZF NIR 16.5
135 2WN6 NDP 17.5
136 4HSU FAD 17.7419
137 4GUS FAD 17.7419
138 3AYI FAD 18.5
139 3AYI HCI 18.5
140 1NAA 6FA 18.5
141 1NAA ABL 18.5
142 2Q3M MLA 19.5
143 1ODJ GMP 20.5
144 2A5F NAD 27.4611
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