Receptor
PDB id Resolution Class Description Source Keywords
5XLY 1.76 Å EC: 2.1.1.80 CRYSTAL STRUCTURE OF CHER1 IN COMPLEX WITH C-DI-GMP-BOUND MA PSEUDOMONAS AERUGINOSA (STRAIN ATCC 1522644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 /ORGANISM_TAXID: 208964 SIGNALING METHYLTRANSFERASE TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE REGULATION OF CHEMOTAXIS B THE PRESENCE OF C-DI-GMP ACTA CRYSTALLOGR D STRUCT V. 73 683 2017 BIOL
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2E B:201;
B:202;
Valid;
Valid;
none;
none;
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690.411 C20 H24 N10 O14 P2 c1nc2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5XLY 1.76 Å EC: 2.1.1.80 CRYSTAL STRUCTURE OF CHER1 IN COMPLEX WITH C-DI-GMP-BOUND MA PSEUDOMONAS AERUGINOSA (STRAIN ATCC 1522644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 /ORGANISM_TAXID: 208964 SIGNALING METHYLTRANSFERASE TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE REGULATION OF CHEMOTAXIS B THE PRESENCE OF C-DI-GMP ACTA CRYSTALLOGR D STRUCT V. 73 683 2017 BIOL
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5XLY - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5XLY - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5XLY - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: C2E; Similar ligands found: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 PCG 1 0.986111
2 35G 1 0.986111
3 C2E 1 1
4 4BW 0.806818 1
5 1YD 0.806818 1
6 5GP 5GP 0.743902 0.958904
7 4UR 0.731959 1
8 6SW 0.627907 0.944444
9 1YC 0.616162 0.972222
10 6J7 0.58427 0.934211
11 2BA 0.534091 0.916667
12 CMP 0.534091 0.902778
13 GMP 0.53012 0.828947
14 1SY 0.495575 1
15 SGP 0.483871 0.825
16 6SZ 0.483871 0.916667
17 3GP 0.478261 0.92
18 1OR 0.474747 0.741176
19 5GP 0.468085 0.933333
20 G 0.468085 0.933333
21 7CH 0.467391 0.888889
22 6SX 0.462366 0.861111
23 6JR 0.457944 0.944444
24 G2R 0.457143 0.886076
25 GPX 0.451923 0.894737
26 GP3 0.44898 0.947368
27 2GP 0.446809 0.907895
28 GDP BEF 0.445545 0.851852
29 GDP 0.444444 0.921053
30 GP2 0.444444 0.886076
31 GNH 0.44 0.909091
32 P2G 0.4375 0.881579
33 G2P 0.436893 0.886076
34 GDP MG 0.435644 0.873418
35 ALF 5GP 0.431373 0.841463
36 GTP 0.431373 0.921053
37 GMV 0.431373 0.897436
38 G1R 0.427184 0.909091
39 GCP 0.427184 0.897436
40 GNP 0.423077 0.897436
41 GSP 0.423077 0.875
42 G3D 0.423077 0.933333
43 GDP AF3 0.420561 0.841463
44 BEF GDP 0.419048 0.841463
45 GTP MG 0.419048 0.873418
46 GCP G 0.415094 0.884615
47 G4P 0.415094 0.933333
48 GAV 0.415094 0.886076
49 P1G 0.414141 0.87013
50 Y9Z 0.410714 0.833333
51 G G 0.409091 0.934211
52 GDP ALF 0.407407 0.841463
53 N6R 0.40708 0.831169
54 N6S 0.40708 0.831169
55 G3A 0.403509 0.947368
56 YGP 0.401786 0.876543
57 G5P 0.4 0.947368
58 0O2 0.4 0.933333
59 GPG 0.4 0.935065
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5XLY; Ligand: C2E; Similar sites found: 133
This union binding pocket(no: 1) in the query (biounit: 5xly.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5J8O 6GZ 0.003955 0.40665 None
2 1VJY 460 0.01546 0.40448 2.25564
3 2G30 ALA ALA PHE 0.00006463 0.50728 2.4911
4 4FE2 AIR 0.004413 0.42703 3.00752
5 3OV6 MK0 0.0003527 0.4791 3.20285
6 3FYS PLM 0.00163 0.43904 3.20285
7 4GID 0GH 0.01734 0.43997 3.7594
8 3A7R LAQ 0.0204 0.40326 3.7594
9 2C49 ADN 0.002619 0.42029 3.91459
10 1F52 ADP 0.01202 0.40211 3.91459
11 5DQ8 FLF 0.005375 0.42452 4.16667
12 4DSU BZI 0.0001021 0.52637 4.51128
13 3KYF 5GP 5GP 0.0004376 0.47628 4.51128
14 2GQS C2R 0.005381 0.41431 4.51128
15 4LRJ ANP 0.00305 0.41203 4.51128
16 5UIU 8CG 0.006241 0.4202 4.64396
17 3QXV MTX 0.004742 0.40903 4.7619
18 2RDE C2E 0.00000000008663 0.69734 5.26316
19 4WNK 453 0.003732 0.43047 5.26316
20 5J75 6GQ 0.0008751 0.42856 5.26316
21 5EOB 5QQ 0.014 0.42436 5.26316
22 2OFV 242 0.01018 0.41643 5.26316
23 4JOB TLA 0.01298 0.40447 5.26316
24 3X01 AMP 0.02468 0.40226 5.26316
25 1G51 AMO 0.01423 0.40103 5.26316
26 2XIQ MLC 0.01701 0.40009 5.26316
27 2D24 XYS XYS 0.01523 0.4009 5.69395
28 3NCQ ATP 0.001067 0.44357 5.88235
29 2QZ3 XYP XYP XYP 0.004885 0.4142 5.94595
30 4XMF HSM 0.00004523 0.53912 6.01504
31 1Y7P RIP 0.0008564 0.46028 6.01504
32 5MRH Q9Z 0.00243 0.4446 6.01504
33 3RG9 NDP 0.004692 0.43339 6.01504
34 4CS9 AMP 0.006582 0.43195 6.01504
35 3RG9 WRA 0.006196 0.43094 6.01504
36 2XMY CDK 0.0144 0.42998 6.01504
37 5N87 N66 0.006093 0.42691 6.01504
38 5H2U 1N1 0.001945 0.42593 6.01504
39 2XG5 EC5 0.01126 0.4165 6.01504
40 2XG5 EC2 0.01126 0.4165 6.01504
41 3JQ3 ADP 0.007423 0.41618 6.01504
42 3MVH WFE 0.00799 0.41525 6.01504
43 3KRR DQX 0.03476 0.41005 6.01504
44 5HCY 60D 0.02375 0.40583 6.01504
45 2YAB AMP 0.006706 0.40442 6.01504
46 4L9I 8PR 0.004783 0.40357 6.01504
47 3LXN MI1 0.003895 0.40067 6.01504
48 1V3S ATP 0.000652 0.45101 6.03448
49 1UYY BGC BGC 0.000798 0.40267 6.10687
50 2CJU PHX 0.002782 0.45361 6.19469
51 4RT1 C2E 0.00000000003203 0.74931 6.25
52 2X4Z X4Z 0.005274 0.42867 6.40569
53 3EFS BTN 0.001529 0.42298 6.43777
54 4RYV ZEA 0.0002275 0.43903 6.45161
55 5UKL SIX 0.004017 0.42614 6.76692
56 4NS0 PIO 0.009762 0.40806 6.76692
57 4YVN EBS 0.02035 0.40569 6.76692
58 3E9I XAH 0.01354 0.40468 6.76692
59 3L9R L9R 0.0004316 0.48339 7.14286
60 4USI ATP 0.001868 0.43276 7.14286
61 3L9R L9Q 0.01747 0.40429 7.14286
62 2IVD ACJ 0.0007145 0.45949 7.5188
63 3ZJX BOG 0.002826 0.45401 7.5188
64 3NKS ACJ 0.000679 0.43935 7.5188
65 4TWP AXI 0.01893 0.42463 7.5188
66 1ZB6 GST 0.005483 0.42279 7.5188
67 5W4W 9WG 0.006191 0.42168 7.5188
68 5F3I 5UJ 0.01875 0.41883 7.5188
69 4KBA 1QM 0.01899 0.40054 7.5188
70 4X6F 3XU 0.002925 0.44644 7.61905
71 5BVE 4VG 0.004244 0.45445 7.82918
72 1RE8 BD2 0.01034 0.42507 7.82918
73 1HXD BTN 0.002286 0.42286 7.82918
74 5C9J STE 0.003181 0.42062 8.08081
75 4FFG 0U8 0.01918 0.40888 8.18505
76 2AG4 OLA 0.009333 0.43528 8.53659
77 2AG4 LP3 0.01046 0.43494 8.53659
78 3E85 BSU 0.01112 0.41884 8.86076
79 4CQE CQE 0.009083 0.42096 8.99281
80 5EW9 5VC 0.01366 0.44671 9.02256
81 5LRT ADP 0.003031 0.42859 9.02256
82 5D9G GLU ASN LEU TYR PHE GLN 0.005859 0.42578 9.02256
83 1YFS ALA 0.02213 0.41005 9.02256
84 2H8H H8H 0.005106 0.40763 9.02256
85 3G5D 1N1 0.03429 0.40579 9.02256
86 4IGQ THR M3L GLN 0.007026 0.40353 9.02256
87 5L2J 6UL 0.0005896 0.50015 9.77444
88 5L2J 70E 0.003652 0.46187 9.77444
89 2XXP DSL 0.02913 0.41747 9.77444
90 4WCX MET 0.008962 0.40693 9.77444
91 3MTX PGT 0.01128 0.41085 9.93377
92 1SBR VIB 0.003084 0.44486 10.5
93 4L3L 5FI 0.0006231 0.46619 10.5263
94 4K55 H6P 0.002597 0.45749 10.5263
95 5DEY 59T 0.009329 0.43226 10.5263
96 5A3T MMK 0.005575 0.42379 10.5263
97 2JLD AG1 0.01173 0.41125 10.5263
98 4NG2 OHN 0.007382 0.41112 10.5263
99 4YLL 4E3 0.008281 0.40568 10.5263
100 2VDF OCT 0.007681 0.40306 10.5263
101 3LXK MI1 0.01324 0.40247 10.5263
102 5KJW 53C 0.000002436 0.46492 10.6762
103 3QUZ QUV 0.01818 0.41801 11.2782
104 5LVP ATP 0.003065 0.40043 11.2782
105 4UWJ 7L5 0.01708 0.42688 12.0301
106 4UWJ MYA 0.01708 0.42688 12.0301
107 4A0M NAD 0.01019 0.41528 12.0301
108 1TZD ADP 0.02385 0.41117 12.0301
109 5MW4 5JU 0.02245 0.40611 12.0996
110 3LF0 ATP 0.0003596 0.4304 12.2807
111 1MFA GLA MMA ABE 0.01205 0.41573 12.5984
112 1DR1 NAP 0.0123 0.41574 12.782
113 1DR1 HBI 0.0123 0.41574 12.782
114 1KGI T4A 0.005971 0.4137 13.3858
115 2PNC CLU 0.012 0.41756 13.5338
116 3KYG 5GP 5GP 0.000000001196 0.67759 14.2857
117 1I7M CG 0.01016 0.41397 14.9254
118 1TT8 PHB 0.004735 0.42139 15.8537
119 4LOO SB4 0.004386 0.41051 16.0142
120 5TVF CGQ 0.006873 0.42236 16.5414
121 2J9D ADP 0.001818 0.43328 17.6471
122 2J9D AMP 0.003107 0.41705 17.6471
123 2J9C ATP 0.00651 0.41511 17.6471
124 3HKW IX6 0.03857 0.40111 18.0451
125 2RCU BUJ 0.01613 0.42206 20.3008
126 5JBE MAL 0.008009 0.41524 20.3008
127 3FW4 CAQ 0.01079 0.40513 20.3008
128 3H0L ADP 0.0009608 0.40888 21.8045
129 1H3F TYE 0.03232 0.40377 22.5564
130 1U72 MTX 0.03138 0.40701 23.1183
131 1U72 NDP 0.03138 0.40701 23.1183
132 4F7E 0SH 0.0001363 0.50961 24.0602
133 1LSH PLD 0.004171 0.42825 24.812
Pocket No.: 2; Query (leader) PDB : 5XLY; Ligand: C2E; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5xly.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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