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 (2)
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 5EWK Kd = 14 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
70% Homology Family (2)
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 5EWK Kd = 14 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
50% Homology Family (2)
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 5EWK Kd = 14 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
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: 131
This union binding pocket(no: 1) in the query (biounit: 5ewk.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1MJH ATP 0.002627 0.4561 None
2 3NCQ ATP 0.008282 0.43103 None
3 3KVY R2B 0.01232 0.40165 None
4 3KMR EQN 0.01603 0.41183 1
5 3ESS 18N 0.0000813 0.49227 2.5
6 1U1F 183 0.01534 0.44313 2.5
7 1SBR VIB 0.001219 0.43849 2.5
8 3LGS SAH 0.007382 0.43023 2.5
9 3LGS ADE 0.007382 0.43023 2.5
10 2G30 ALA ALA PHE 0.002031 0.42063 2.5
11 4JWH SAH 0.03703 0.40145 2.5
12 2J9D ADP 0.005627 0.43976 2.52101
13 2J9D AMP 0.006486 0.43091 2.52101
14 2J9C ATP 0.02954 0.40829 2.52101
15 1DTP APU 0.01633 0.4156 2.63158
16 2V3B FAD 0.02043 0.42863 2.86458
17 3ZNN 4WL 0.009597 0.46207 3
18 3ZNN FAD 0.009597 0.46207 3
19 4J36 1HR 0.01201 0.44884 3
20 4YJK URA 0.0004193 0.44517 3
21 2CDU FAD 0.01381 0.43762 3
22 4TXJ THM 0.01273 0.43341 3
23 4C3Y ANB 0.02797 0.42909 3
24 4C3Y FAD 0.02368 0.42909 3
25 3G5S FAD 0.02007 0.42792 3
26 2ICK DMA 0.006578 0.42439 3
27 4QAR ADE 0.02038 0.40218 3
28 5MX4 HPA 0.001833 0.4448 3.00429
29 4FXQ G9L 0.0000004025 0.62227 3.5
30 5FJN FAD 0.01571 0.43883 3.5
31 5FJN BE2 0.01742 0.43883 3.5
32 5G3U FDA 0.01485 0.43877 3.5
33 3ICR FAD 0.01845 0.43152 3.5
34 3ICS FAD 0.02202 0.4281 3.5
35 4PAB THG 0.01127 0.41719 3.5
36 1Q19 APC 0.01487 0.41711 3.5
37 4EIP FAD 0.04712 0.41433 3.5
38 2CUL FAD 0.03911 0.41183 3.5
39 4E5N NAD 0.04373 0.40489 3.5
40 4F0E 0RU 0.008868 0.41002 4
41 3EUF BAU 0.01705 0.40585 4
42 3HGM ATP 0.002075 0.46177 4.08163
43 1N07 ADP 0.01209 0.42131 4.29448
44 1N07 FMN 0.02421 0.42039 4.29448
45 5H04 NAI 0.0000005204 0.64006 4.5
46 4GV4 MEJ 0.0002375 0.50547 4.5
47 4I54 1C1 0.01413 0.42937 4.5
48 3KLJ FAD 0.02873 0.41596 4.5
49 2WET FAD 0.04937 0.41075 4.5
50 1EFY BZC 0.0003485 0.40069 4.5
51 1E6E FAD 0.006879 0.45463 5
52 5ECP ATP 0.03002 0.42204 5
53 5ECP JAA 0.03321 0.41913 5
54 5ECP MET 0.03321 0.41913 5
55 2A8Y MTA 0.02835 0.40188 5
56 2Z3U CRR 0.04477 0.40148 5
57 1V3S ATP 0.01997 0.40887 5.17241
58 4Y24 TD2 0.006725 0.42133 5.19481
59 1NFS DED 0.02007 0.40192 5.46448
60 1KOR ARG 0.02475 0.45088 5.5
61 1KOR SIN 0.02475 0.45088 5.5
62 1KOR ANP 0.02518 0.45088 5.5
63 3NTA FAD 0.01638 0.43541 5.5
64 3MVH WFE 0.02573 0.41494 5.5
65 3NTD FAD 0.02804 0.42218 6
66 4USR FAD 0.0269 0.41895 6
67 2E5V FAD 0.04574 0.41483 6
68 4XV1 904 0.04357 0.40478 6
69 3GIQ G01 0.02067 0.40417 6
70 4CQE CQE 0.03211 0.40001 6
71 5AHW CMP 0.01818 0.40696 6.12245
72 4Z9D NAD 0.000005696 0.59491 6.28571
73 4FK7 P34 0.000000007725 0.61854 6.5
74 3KJD 78P 0.0001699 0.52157 6.5
75 1QO8 FAD 0.01768 0.4384 6.5
76 4UUG PXG 0.007664 0.43587 6.5
77 4IV9 FAD 0.034 0.41873 6.5
78 1VJY 460 0.02618 0.41683 6.5
79 1LSH PLD 0.03503 0.40761 6.5
80 5O4J SAH 0.04601 0.40727 6.5
81 5O4J 9KH 0.04601 0.40727 6.5
82 4I53 1C1 0.0239 0.40376 6.5
83 5LYH 7B8 0.004048 0.46139 6.73575
84 5LX6 78P 0.0001245 0.50231 6.80628
85 4BUY F37 0.0003347 0.51717 7
86 4MSG 2C6 0.001311 0.49165 7
87 4J3L AJ5 0.0006987 0.48157 7
88 1OJZ NAD 0.000004113 0.46849 7
89 2XG5 EC2 0.01247 0.40511 7
90 2XG5 EC5 0.01247 0.40511 7
91 1JG3 ADN 0.02353 0.40345 7
92 4XSH NAI 0.000001175 0.44033 7.26257
93 4Q0K GA3 0.007335 0.42476 7.40741
94 4L2I NAD 0.008075 0.457 7.5
95 4L2I FAD 0.005589 0.457 7.5
96 4CE5 PDG 0.008244 0.43495 7.5
97 2WTX VDO 0.02869 0.41903 7.5
98 2WTX UDP 0.02754 0.41903 7.5
99 1M2K APR 0.03693 0.40555 7.5
100 1KGI T4A 0.02512 0.40761 7.87402
101 5F7N NAG GAL FUC FUC A2G 0.01737 0.41695 8
102 1VJ7 GPX 0.001594 0.40767 8
103 2A9K NAD 0.0000002527 0.66957 8.02139
104 1EFV AMP 0.02568 0.43681 8.5
105 1EFV FAD 0.02777 0.4349 8.5
106 2Y6Q FAD 0.01455 0.43217 8.5
107 2Y6Q I7T 0.02504 0.43217 8.5
108 1UA4 AMP 0.0169 0.40517 8.5
109 1XK9 P34 0.0004862 0.49688 8.83721
110 4EMI FAD 0.04704 0.4103 9.5
111 2FTB OLA 0.02193 0.42294 9.6
112 1O94 AMP 0.001426 0.46703 10
113 5BUK FAD 0.01208 0.44881 10
114 1O94 ADP 0.008555 0.4359 10
115 1P9P SAH 0.01959 0.41039 10
116 1COY FAD 0.01812 0.43538 10.5
117 1COY AND 0.02777 0.43538 10.5
118 4WKB TDI 0.01274 0.42039 11
119 2BRY FAD 0.02084 0.42405 11.5
120 2XIQ MLC 0.02354 0.4165 11.5
121 5EOW FAD 0.01849 0.42955 12
122 4POO SAM 0.02395 0.4105 12.5
123 4ZH7 FUC GAL NAG GAL FUC 0.004792 0.42889 13.5
124 1REQ DCA 0.02492 0.42687 14.5
125 1GZF NIR 0.00002073 0.51969 16.5
126 1GZF NAD 0.000002893 0.4505 16.5
127 1GZF ADP 0.00003627 0.43546 16.5
128 2WN6 NDP 0.000001936 0.49982 17.5
129 5K3W PLP 0.01685 0.40573 18
130 4DM8 REA 0.01237 0.42259 24
131 2A5F NAD 0.000001934 0.50418 27.4611
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