Receptor
PDB id Resolution Class Description Source Keywords
6LTV 1.87 Å EC: 2.5.1.6 CRYSTAL STRUCTURE OF I122A/I330A VARIANT OF S-ADENOSYLMETHIO SYNTHETASE FROM CRYPTOSPORIDIUM HOMINIS IN COMPLEX WITH ONBN ITRO BENZYME S-ADENOSYL-METHIONINE) CRYPTOSPORIDIUM HOMINIS TRIPHOSPHATE S-ADENOSYLMETHIONINE SYNTHETASE TRANSFERASE
Ref.: ENGINEERED SAM SYNTHETASES FOR ENZYMATIC GENERATION ADOMET ANALOGS WITH PHOTOCAGING GROUPS AND REVERSIB MODIFICATION IN CASCADE REACTIONS. ANGEW.CHEM.INT.ED.ENGL. 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EU9 A:503;
B:503;
 Valid;
Valid;
 none;
none;
 submit data
520.539 C21 H26 N7 O7 S c1ccc...
3PO B:501;
A:501;
 Valid;
Valid;
 none;
none;
 submit data
257.955 H5 O10 P3 OP(=O...
MG B:502;
A:502;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6LTV 1.87 Å EC: 2.5.1.6 CRYSTAL STRUCTURE OF I122A/I330A VARIANT OF S-ADENOSYLMETHIO SYNTHETASE FROM CRYPTOSPORIDIUM HOMINIS IN COMPLEX WITH ONBN ITRO BENZYME S-ADENOSYL-METHIONINE) CRYPTOSPORIDIUM HOMINIS TRIPHOSPHATE S-ADENOSYLMETHIONINE SYNTHETASE TRANSFERASE
Ref.: ENGINEERED SAM SYNTHETASES FOR ENZYMATIC GENERATION ADOMET ANALOGS WITH PHOTOCAGING GROUPS AND REVERSIB MODIFICATION IN CASCADE REACTIONS. ANGEW.CHEM.INT.ED.ENGL. 2020
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 6LTV - 3PO H5 O10 P3 OP(=O)(O)O....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5A1G - PPK H6 N O9 P3 N(P(=O)(O)....
2 5A19 - PPK H6 N O9 P3 N(P(=O)(O)....
3 6FBP - PPK H6 N O9 P3 N(P(=O)(O)....
4 6G6R - SAM C15 H22 N6 O5 S C[S@@+](CC....
5 6FCD - ADN C10 H13 N5 O4 c1nc(c2c(n....
6 6P9V - ADN C10 H13 N5 O4 c1nc(c2c(n....
7 5A1I - SAM C15 H22 N6 O5 S C[S@@+](CC....
8 5UGH Kd = 170 nM 8AJ C20 H19 Cl N4 CN(C)CCc1n....
9 6FBO - PPK H6 N O9 P3 N(P(=O)(O)....
10 6VCY - MTA C11 H15 N5 O3 S CSC[C@@H]1....
11 6VD2 - SAM C15 H22 N6 O5 S C[S@@+](CC....
12 6VD0 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
13 6VD1 - PPK H6 N O9 P3 N(P(=O)(O)....
14 6LTV - 3PO H5 O10 P3 OP(=O)(O)O....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6RK7 - SAM C15 H22 N6 O5 S C[S@@+](CC....
2 6RKA - SAM C15 H22 N6 O5 S C[S@@+](CC....
3 1P7L - MET C5 H11 N O2 S CSCC[C@@H]....
4 1RG9 - PPK H6 N O9 P3 N(P(=O)(O)....
5 5A1G - PPK H6 N O9 P3 N(P(=O)(O)....
6 5A19 - PPK H6 N O9 P3 N(P(=O)(O)....
7 6FBP - PPK H6 N O9 P3 N(P(=O)(O)....
8 6G6R - SAM C15 H22 N6 O5 S C[S@@+](CC....
9 6FCD - ADN C10 H13 N5 O4 c1nc(c2c(n....
10 6P9V - ADN C10 H13 N5 O4 c1nc(c2c(n....
11 5A1I - SAM C15 H22 N6 O5 S C[S@@+](CC....
12 5UGH Kd = 170 nM 8AJ C20 H19 Cl N4 CN(C)CCc1n....
13 6FBO - PPK H6 N O9 P3 N(P(=O)(O)....
14 6VCY - MTA C11 H15 N5 O3 S CSC[C@@H]1....
15 6VD2 - SAM C15 H22 N6 O5 S C[S@@+](CC....
16 6VD0 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
17 6VD1 - PPK H6 N O9 P3 N(P(=O)(O)....
18 6LTV - 3PO H5 O10 P3 OP(=O)(O)O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: EU9; Similar ligands found: 96
No: Ligand ECFP6 Tc MDL keys Tc
1 EU9 1 1
2 S7M 0.656863 0.809524
3 SAM 0.537037 0.809524
4 SMM 0.522523 0.781609
5 GEK 0.522124 0.8625
6 B1U 0.508333 0.787234
7 SFG 0.5 0.7875
8 EEM 0.491071 0.767442
9 SA8 0.490909 0.764706
10 SAH 0.486486 0.825
11 SAI 0.486486 0.792683
12 5X8 0.486239 0.8
13 S4M 0.481132 0.741573
14 M2T 0.48 0.729412
15 0UM 0.466102 0.735632
16 62X 0.462185 0.722222
17 KB1 0.459016 0.776471
18 KXW 0.456693 0.785714
19 KYE 0.448 0.75
20 K15 0.446281 0.738636
21 V47 0.444444 0.775
22 N37 0.442748 0.792683
23 DSZ 0.441667 0.715789
24 Q2V 0.440298 0.776471
25 A4D 0.44 0.719512
26 5CD 0.44 0.707317
27 Q2M 0.439394 0.767442
28 RAB 0.438776 0.698795
29 ADN 0.438776 0.698795
30 XYA 0.438776 0.698795
31 OZP 0.438462 0.807229
32 5CA 0.436975 0.697917
33 F2R 0.433824 0.712766
34 SSA 0.432203 0.697917
35 GSU 0.430894 0.734043
36 5N5 0.43 0.698795
37 VMS 0.428571 0.670103
38 SON 0.428571 0.738636
39 F0P 0.428571 0.807229
40 54H 0.428571 0.670103
41 GJV 0.427273 0.724138
42 EP4 0.427184 0.686047
43 6RE 0.425926 0.732558
44 TSB 0.425 0.677083
45 HY8 0.424242 0.767442
46 A5A 0.423729 0.684211
47 DTA 0.423077 0.756098
48 KH3 0.423077 0.730337
49 A6D 0.422764 0.865854
50 NEC 0.422018 0.658824
51 QXP 0.421488 0.72043
52 HZ2 0.419847 0.767442
53 KAA 0.419355 0.71134
54 MTA 0.419048 0.722892
55 J7C 0.418182 0.72093
56 LSS 0.418033 0.683673
57 AMO 0.418033 0.738636
58 Q34 0.41791 0.75
59 8PZ 0.417323 0.715789
60 LMS 0.416667 0.680851
61 SXZ 0.416 0.788235
62 AHX 0.414634 0.752809
63 DLL 0.414634 0.735632
64 YSA 0.414062 0.715789
65 APC MG 0.413793 0.724138
66 53H 0.413223 0.663265
67 AMP MG 0.412844 0.709302
68 NWW 0.411765 0.666667
69 3DH 0.411215 0.722892
70 WSA 0.410448 0.723404
71 G5A 0.410256 0.697917
72 Q2P 0.410072 0.75
73 KG4 0.408696 0.707865
74 SRP 0.408333 0.738636
75 R2V 0.408 0.702128
76 GAP 0.40678 0.727273
77 FA5 0.40625 0.758621
78 A3N 0.405405 0.694118
79 52H 0.404959 0.663265
80 AMP 0.40367 0.681818
81 A 0.40367 0.681818
82 A3S 0.403509 0.73494
83 AN2 0.403509 0.696629
84 V2G 0.403361 0.714286
85 5AL 0.403361 0.715909
86 NVA LMS 0.403226 0.71134
87 XAH 0.403101 0.766667
88 N5A 0.401786 0.710843
89 A5D 0.401709 0.756098
90 8LQ 0.401639 0.719101
91 8X1 0.401639 0.693878
92 QA7 0.401639 0.692308
93 4YB 0.401515 0.755319
94 IOT 0.40146 0.723404
95 CA0 0.4 0.707865
96 QXG 0.4 0.712766
Ligand no: 2; Ligand: 3PO; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 3PO 1 1
2 6YW 0.764706 1
3 9PI 0.764706 1
4 PPV 0.6 1
5 PIS 0.5 0.84
6 P22 0.44 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: EU9; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: 3PO; Similar ligands found: 123
No: Ligand Similarity coefficient
1 PPK 0.9999
2 0CG 0.9314
3 P23 0.9305
4 GVM 0.9272
5 5LD 0.9162
6 DII 0.9156
7 MAH 0.9107
8 FM4 0.9105
9 M44 0.9091
10 43W 0.9070
11 5DL 0.9058
12 HBU 0.9044
13 0CN 0.9036
14 PC 0.9032
15 152 0.9015
16 DEZ 0.9014
17 DER 0.9001
18 IPE 0.8983
19 FLC 0.8981
20 0FA 0.8975
21 SIF 0.8955
22 7UC 0.8940
23 DXP 0.8938
24 LX1 0.8937
25 TPO 0.8929
26 BGT 0.8928
27 E4P 0.8927
28 LUQ 0.8915
29 DI9 0.8903
30 NSB 0.8880
31 210 0.8877
32 TRC 0.8861
33 CIT 0.8858
34 M75 0.8855
35 SG3 0.8851
36 3PG 0.8839
37 CDI 0.8837
38 A5P 0.8834
39 3S4 0.8820
40 MEV 0.8819
41 KPC 0.8817
42 DG2 0.8815
43 RES 0.8810
44 3HG 0.8810
45 ICT 0.8807
46 OSE 0.8806
47 DED 0.8806
48 DZA 0.8798
49 1X4 0.8795
50 6JN 0.8791
51 KMH 0.8788
52 NCD 0.8787
53 MVH 0.8777
54 5RP 0.8775
55 1HS 0.8754
56 TIU 0.8750
57 SEP 0.8748
58 5XB 0.8746
59 TRA 0.8741
60 AVJ 0.8737
61 PEZ 0.8731
62 SSC 0.8725
63 8EW 0.8725
64 0L1 0.8724
65 ATH 0.8716
66 AOS 0.8714
67 3S5 0.8712
68 7A3 0.8706
69 MAJ 0.8704
70 CCB 0.8702
71 2PG 0.8699
72 911 0.8688
73 HPV 0.8687
74 MES 0.8677
75 TX4 0.8677
76 FOM 0.8673
77 GCO 0.8671
78 5ZZ 0.8667
79 KBB 0.8664
80 KVP 0.8660
81 CIR 0.8653
82 IPM 0.8649
83 R1P 0.8648
84 Q07 0.8647
85 EVF 0.8640
86 1AL 0.8640
87 AFS 0.8639
88 SPV 0.8629
89 ENL 0.8628
90 7A2 0.8627
91 CAX 0.8627
92 SVD 0.8621
93 GV9 0.8621
94 AT3 0.8616
95 C5A 0.8615
96 FBV 0.8613
97 FOC 0.8612
98 APG 0.8609
99 13P 0.8606
100 36E 0.8605
101 PDC 0.8603
102 41K 0.8594
103 GLO 0.8593
104 GLY PRO 0.8593
105 9SE 0.8591
106 KDG 0.8589
107 RTK 0.8585
108 PEP 0.8580
109 OMD 0.8580
110 SOR 0.8578
111 PA5 0.8576
112 GLU 0.8574
113 27L 0.8572
114 G3P 0.8570
115 IPR 0.8565
116 AZM 0.8563
117 G3H 0.8563
118 CCE 0.8560
119 JZA 0.8556
120 S7J 0.8554
121 IP8 0.8554
122 REL 0.8540
123 FUD 0.8530
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6LTV; Ligand: EU9; 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: 6ltv.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6LTV; Ligand: EU9; 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: 6ltv.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6LTV; Ligand: 3PO; 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: 6ltv.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6LTV; Ligand: 3PO; 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: 6ltv.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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