Receptor
PDB id Resolution Class Description Source Keywords
3B1E 1.78 Å EC: 4.4.1.8 CRYSTAL STRUCTURE OF BETAC-S LYASE FROM STREPTOCOCCUS ANGINO COMPLEX WITH L-SERINE: ALPHA-AMINOACRYLATE FORM STREPTOCOCCUS ANGINOSUS LYASE
Ref.: STRUCTURAL INSIGHTS INTO CATALYSIS BY BETA C-S LYAS STREPTOCOCCUS ANGINOSUS PROTEINS V. 80 2447 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT C:701;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
EPE A:501;
A:502;
A:503;
B:501;
B:502;
C:501;
C:502;
C:503;
D:501;
D:502;
D:503;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
NA A:601;
B:601;
C:601;
D:601;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
P1T A:401;
B:401;
C:401;
D:401;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
318.22 C11 H15 N2 O7 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3B1E 1.78 Å EC: 4.4.1.8 CRYSTAL STRUCTURE OF BETAC-S LYASE FROM STREPTOCOCCUS ANGINO COMPLEX WITH L-SERINE: ALPHA-AMINOACRYLATE FORM STREPTOCOCCUS ANGINOSUS LYASE
Ref.: STRUCTURAL INSIGHTS INTO CATALYSIS BY BETA C-S LYAS STREPTOCOCCUS ANGINOSUS PROTEINS V. 80 2447 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3B1D - PLP C8 H10 N O6 P Cc1c(c(c(c....
2 3B1E - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3B1D - PLP C8 H10 N O6 P Cc1c(c(c(c....
2 3B1E - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1C7O - PPG C14 H20 N3 O8 P Cc1c(c(c(c....
2 3B1D - PLP C8 H10 N O6 P Cc1c(c(c(c....
3 3B1E - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: P1T; Similar ligands found: 68
No: Ligand ECFP6 Tc MDL keys Tc
1 P1T 1 1
2 PLG 0.651515 0.890625
3 HEY 0.643836 0.923077
4 3LM 0.635135 0.867647
5 5PA 0.628571 0.878788
6 PP3 0.623188 0.875
7 PDA 0.623188 0.875
8 PDD 0.623188 0.875
9 IK2 0.614286 0.850746
10 2BK 0.605634 0.875
11 2BO 0.605634 0.875
12 PLS 0.605634 0.920635
13 TLP 0.605634 0.875
14 IN5 0.602941 0.84375
15 C6P 0.597222 0.920635
16 PPD 0.597222 0.920635
17 PY5 0.589041 0.865672
18 PLA 0.589041 0.865672
19 PMG 0.586667 0.84058
20 ILP 0.573333 0.848485
21 PDG 0.573333 0.892308
22 PGU 0.573333 0.892308
23 CBA 0.573333 0.835821
24 7XF 0.573333 0.892308
25 PMP 0.571429 0.825397
26 QLP 0.565789 0.84058
27 PMH 0.561644 0.679487
28 PY6 0.558442 0.84058
29 76U 0.558442 0.850746
30 PXP 0.555556 0.761905
31 PSZ 0.551282 0.774648
32 EA5 0.551282 0.852941
33 N5F 0.551282 0.878788
34 ORX 0.551282 0.878788
35 PL4 0.55 0.878788
36 33P 0.547945 0.80303
37 PL2 0.545455 0.760563
38 PE1 0.544304 0.878788
39 GT1 0.538462 0.686567
40 KAM 0.536585 0.823529
41 7TS 0.532468 0.753247
42 RW2 0.530864 0.909091
43 PXG 0.530864 0.833333
44 PLP 2KZ 0.513158 0.888889
45 DCS 0.506329 0.74026
46 AQ3 0.494253 0.865672
47 PPG 0.488095 0.850746
48 9YM 0.487805 0.808824
49 PL8 0.470588 0.833333
50 PLP ALO 0.461538 0.830769
51 1D0 0.460674 0.826087
52 0JO 0.460526 0.828125
53 7B9 0.45977 0.869565
54 PLR 0.446154 0.671875
55 AN7 0.44 0.746032
56 FOO 0.434211 0.78125
57 PLP 0.426471 0.714286
58 4LM 0.423077 0.784615
59 PZP 0.42029 0.71875
60 CAN PLP 0.418605 0.811594
61 LCS 0.416667 0.683544
62 GLY PLP 0.415584 0.753846
63 P0P 0.414286 0.714286
64 PLP SER 0.405063 0.753846
65 Z98 0.404762 0.80597
66 GAB PLP 0.404494 0.791045
67 GBC PLP 0.404494 0.791045
68 0LD 0.4 0.662791
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3B1E; Ligand: P1T; Similar sites found: 84
This union binding pocket(no: 1) in the query (biounit: 3b1e.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZRR PXG 0.001498 0.4125 1.30208
2 5IWQ PLP 0.00006562 0.50249 1.53061
3 2Z9V PXM 0.006655 0.42372 1.78571
4 1FC4 AKB PLP 0.001766 0.41014 1.78571
5 2OGA PGU 0.01119 0.40519 1.78571
6 4BHL ARG 0.01101 0.42384 1.96629
7 5W70 9YM 0.01017 0.40538 2.04082
8 3FRK TQP 0.02042 0.40532 2.14477
9 2J5V PCA 0.01999 0.4152 2.17984
10 4AZJ SEP PLP 0.0003209 0.42547 2.22222
11 5FJJ MAN 0.01636 0.44125 2.80612
12 5W71 9YM 0.03266 0.40431 2.80612
13 5X2Z 3LM 0.0008961 0.46345 3.06122
14 5X30 7XF 0.001113 0.44775 3.06122
15 2FYF PLP 0.004035 0.42939 3.06122
16 5X30 4LM 0.004586 0.41749 3.06122
17 5GVL GI8 0.009386 0.43053 3.31633
18 5GVL PLG 0.009386 0.43053 3.31633
19 1MDZ PLP 0.01605 0.4116 3.31633
20 1MDZ DCS 0.01692 0.4116 3.31633
21 2WK9 PLG 0.01631 0.41124 3.3419
22 2WK9 PLP 0.01587 0.40945 3.3419
23 2CST MAE 0.001626 0.4543 3.57143
24 1AJS PLA 0.0000006236 0.60806 3.82653
25 3V1S 0LH 0.01523 0.41231 4.03727
26 3VP6 HLD 0.007647 0.41779 4.08163
27 1F6D UDP 0.01079 0.40425 4.25532
28 1TOI HCI 0.0006205 0.50787 4.33673
29 1DFO PLG 0.004627 0.42123 4.59184
30 4RF7 ARG 0.008588 0.43303 4.84694
31 5U23 TQP 0.01349 0.4141 4.84694
32 3ZKN WZV 0.019 0.40086 5.04587
33 4WXG 2BO 0.008972 0.41296 5.10204
34 1LW4 TLP 0.003246 0.4264 5.18732
35 1LW4 PLP 0.002816 0.42499 5.18732
36 4IYO 0JO 0.001294 0.44682 5.35714
37 4IY7 KOU 0.001132 0.41522 5.35714
38 4IY7 0JO 0.001306 0.41299 5.35714
39 1YAA MAE 0.001183 0.40941 5.35714
40 3PD6 PMP 0.00004391 0.5174 5.61225
41 3PDB PMP 0.00005049 0.50774 5.61225
42 2HOX P1T 0.000000002897 0.6393 5.86735
43 5E5U MLI 0.02752 0.42277 6.03015
44 3BWN PMP PHE 0.000001045 0.59235 6.13811
45 3BWN PMP 0.00001649 0.51597 6.13811
46 4YHB FAD 0.009808 0.41416 6.59341
47 1GXU 2HP 0.01929 0.41192 6.59341
48 4E1O PLP PVH 0.007921 0.41388 6.63265
49 1ELU PDA 0.008734 0.40661 6.66667
50 1JS3 PLP 142 0.002385 0.40766 8.41837
51 2X5F PLP 0.000001234 0.59076 9.94898
52 4LNL 2BO 0.006695 0.40791 10.5105
53 4LNL PLG 0.007173 0.40438 10.5105
54 4RKC PMP 0.00003704 0.50739 11.2245
55 2AY3 MPP 0.001142 0.44036 11.9898
56 4ZL4 4PK 0.01553 0.40465 12.7551
57 5DJ3 5DK 0.000000859 0.59061 13.8298
58 4JE5 PMP 0.00001603 0.5381 14.2857
59 4JE5 PLP 0.00001912 0.53448 14.2857
60 1UU1 PMP HSA 0.00001153 0.48439 14.3284
61 1E5F PLP 0.003868 0.41005 15.8163
62 2R2N PMP 0.00003273 0.51642 17.0918
63 2R2N KYN 0.00002907 0.41773 17.0918
64 1V2F HCI 0.001937 0.41437 19.9475
65 1GEX PLP HSA 0.00000376 0.46795 21.9101
66 1LC8 33P 0.00008094 0.42838 21.978
67 4R5Z PMP 0.000002989 0.49535 23.1608
68 4R5Z SIN 0.000004343 0.45862 23.1608
69 4FL0 PLP 0.000001808 0.57442 23.2143
70 2ZC0 PMP 0.00007218 0.47635 23.9796
71 3E2Y PMP 0.000002466 0.55118 25.7653
72 2R5C C6P 0.0000001542 0.62796 28.5714
73 2R5E QLP 0.0000001105 0.56562 28.5714
74 2ZYJ PGU 0.0000003594 0.62662 28.8265
75 3CQ5 PMP 0.000009806 0.50157 28.9973
76 1M7Y PPG 0.0000001024 0.65946 30.6122
77 1U08 PLP 0.000008353 0.52085 31.6062
78 3WGC PLG 0.007396 0.40594 31.9648
79 3EI9 PL6 0.00000000484 0.57792 34.0278
80 2X5D PLP 0.000008761 0.48173 35.2041
81 4M2K PLP 0.001661 0.4188 36.9898
82 1GCK ASP PLP 0.0000002811 0.55252 40.2597
83 1XI9 PLP 0.0000006789 0.6126 40.5612
84 1GDE GLU PLP 0.0000002174 0.5675 43.7018
Pocket No.: 2; Query (leader) PDB : 3B1E; Ligand: P1T; 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: 3b1e.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3B1E; Ligand: P1T; Similar sites found: 3
This union binding pocket(no: 3) in the query (biounit: 3b1e.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OBB MAL 0.00978 0.4235 1.27551
2 5W71 PLP 0.009922 0.40215 2.80612
3 1I7M PUT 0.01528 0.40178 10.4478
Pocket No.: 4; Query (leader) PDB : 3B1E; Ligand: P1T; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3b1e.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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