Receptor
PDB id Resolution Class Description Source Keywords
1ELU 1.55 Å EC: 4.4.1.- COMPLEX BETWEEN THE CYSTINE C-S LYASE C-DES AND ITS REACTION CYSTEINE PERSULFIDE. SYNECHOCYSTIS SP. FES CLUSTER BIOSYNTHESIS PYRIDOXAL 5-prime -PHOSPHATE THIOCYSTEIAMINOACRYLATE ENZYME-PRODUCT COMPLEX LYASE
Ref.: CRYSTAL STRUCTURE OF THE CYSTINE C-S LYASE FROM SYNECHOCYSTIS: STABILIZATION OF CYSTEINE PERSULFIDE CLUSTER BIOSYNTHESIS. PROC.NATL.ACAD.SCI.USA V. 97 3856 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CSS A:2001;
Valid;
none;
submit data
153.223 C3 H7 N O2 S2 C([C@...
K A:1001;
B:1002;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
PDA A:400;
B:400;
Valid;
Valid;
none;
none;
submit data
320.236 C11 H17 N2 O7 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ELU 1.55 Å EC: 4.4.1.- COMPLEX BETWEEN THE CYSTINE C-S LYASE C-DES AND ITS REACTION CYSTEINE PERSULFIDE. SYNECHOCYSTIS SP. FES CLUSTER BIOSYNTHESIS PYRIDOXAL 5-prime -PHOSPHATE THIOCYSTEIAMINOACRYLATE ENZYME-PRODUCT COMPLEX LYASE
Ref.: CRYSTAL STRUCTURE OF THE CYSTINE C-S LYASE FROM SYNECHOCYSTIS: STABILIZATION OF CYSTEINE PERSULFIDE CLUSTER BIOSYNTHESIS. PROC.NATL.ACAD.SCI.USA V. 97 3856 2000
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1N2T - PLP GLY n/a n/a
2 1ELU - PDA C11 H17 N2 O7 P Cc1c(c(c(c....
3 1N31 - PLP CYS n/a n/a
70% 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 1N2T - PLP GLY n/a n/a
2 1ELU - PDA C11 H17 N2 O7 P Cc1c(c(c(c....
3 1N31 - PLP CYS n/a n/a
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 1N2T - PLP GLY n/a n/a
2 1ELU - PDA C11 H17 N2 O7 P Cc1c(c(c(c....
3 1N31 - PLP CYS n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CSS; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 CSS 1 1
2 CSO 0.576923 0.774194
3 DCY 0.52 0.807692
4 CYS 0.52 0.807692
5 2CO 0.483871 0.676471
6 DSN 0.48 0.689655
7 ABA 0.48 0.666667
8 DBB 0.48 0.666667
9 SER 0.48 0.689655
10 2RA 0.48 0.666667
11 CAS 0.46875 0.611111
12 HCS 0.464286 0.75
13 C2N 0.461538 0.703704
14 SLZ 0.454545 0.606061
15 ASP 0.444444 0.633333
16 DAS 0.444444 0.633333
17 HSE 0.428571 0.625
18 DAB 0.428571 0.645161
19 CME 0.428571 0.69697
20 LEU 0.413793 0.62069
21 AS2 0.413793 0.62069
22 NVA 0.413793 0.6
23 CSD 0.4 0.6
Ligand no: 2; Ligand: PDA; Similar ligands found: 75
No: Ligand ECFP6 Tc MDL keys Tc
1 PDD 1 1
2 PDA 1 1
3 PP3 1 1
4 TLP 0.753846 0.966102
5 2BO 0.753846 0.966102
6 2BK 0.753846 0.966102
7 PLS 0.727273 0.918033
8 PPD 0.716418 0.918033
9 C6P 0.716418 0.918033
10 ILP 0.710145 0.934426
11 PY5 0.705882 0.890625
12 IN5 0.703125 0.965517
13 7XF 0.685714 0.888889
14 PGU 0.685714 0.888889
15 PDG 0.685714 0.888889
16 KAM 0.68 0.904762
17 QLP 0.676056 0.835821
18 PY6 0.666667 0.892308
19 N5F 0.657534 0.875
20 ORX 0.657534 0.875
21 PLG 0.651515 0.918033
22 PE1 0.648649 0.875
23 76U 0.643836 0.846154
24 CBA 0.638889 0.888889
25 PL4 0.631579 0.875
26 P1T 0.623188 0.875
27 33P 0.614286 0.885246
28 IK2 0.614286 0.846154
29 5PA 0.605634 0.875
30 EA5 0.592105 0.848485
31 PLA 0.589041 0.920635
32 AQ3 0.585366 0.861538
33 PMG 0.565789 0.892308
34 PLP ALO 0.561644 0.916667
35 HEY 0.558442 0.861538
36 PXP 0.555556 0.813559
37 PSZ 0.551282 0.820895
38 3LM 0.551282 0.863636
39 PMP 0.546875 0.881356
40 PMH 0.540541 0.716216
41 GT1 0.538462 0.758065
42 RW2 0.530864 0.820895
43 PXG 0.530864 0.887097
44 PL2 0.525641 0.753623
45 7TS 0.512821 0.723684
46 DCS 0.506329 0.733333
47 9YM 0.506173 0.80303
48 PL8 0.470588 0.753425
49 7B9 0.45977 0.785714
50 PLP 2KZ 0.455696 0.854839
51 KOU 0.448718 0.822581
52 PLR 0.446154 0.775862
53 0JO 0.441558 0.738462
54 PPG 0.436782 0.818182
55 CAN PLP 0.435294 0.80597
56 P0P 0.434783 0.762712
57 1D0 0.428571 0.848485
58 PL6 0.426829 0.75
59 PLP 0.426471 0.762712
60 4LM 0.423077 0.777778
61 PLP SER 0.423077 0.864407
62 Z98 0.421687 0.8
63 EPC 0.421053 0.783333
64 AN7 0.421053 0.766667
65 PZP 0.42029 0.766667
66 LCS 0.416667 0.675325
67 GLY PLP 0.415584 0.803279
68 FOO 0.415584 0.803279
69 0LD 0.414141 0.635294
70 PUS 0.413793 0.684932
71 PLP 2TL 0.407407 0.85
72 PFM 0.404762 0.793651
73 GBC PLP 0.404494 0.84127
74 GAB PLP 0.404494 0.84127
75 5DK 0.4 0.776119
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ELU; Ligand: CSS; Similar sites found: 57
This union binding pocket(no: 1) in the query (biounit: 1elu.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1FC4 AKB PLP 0.001675 0.43083 1.49626
2 5GVL PLG 0.002642 0.43859 1.79487
3 5GVL GI8 0.002642 0.43859 1.79487
4 4RKC PMP 0.002549 0.4351 1.79487
5 1UU1 PMP HSA 0.002079 0.41939 1.79487
6 4R5Z PMP 0.001198 0.42452 1.90736
7 5LPB ADP 0.01451 0.40751 2.02703
8 5HVJ ANP 0.02522 0.4019 2.22222
9 5IWQ PLP 0.004359 0.42853 2.30769
10 1AJS PLA 0.002498 0.41962 2.30769
11 2FN8 RIP 0.01091 0.42407 2.31023
12 4JE5 PLP 0.006407 0.42489 2.82051
13 4JE5 PMP 0.006665 0.42405 2.82051
14 1M7Y PPG 0.004075 0.41957 2.82051
15 5LNE A2G GAL 0.0218 0.40023 3.04878
16 1PMO PLR 0.0000709 0.44419 3.07692
17 4I9B 1KA 0.01504 0.4137 3.07692
18 4K6B GLU 0.02391 0.4049 3.10559
19 4CZ1 VNJ 0.002565 0.41004 3.82775
20 4BA5 PXG 0.006749 0.41159 3.84615
21 2R2N PMP 0.01087 0.4096 3.84615
22 5JSP DQY 0.01718 0.4133 3.9801
23 1ZC9 PMP 0.003161 0.40406 4.10256
24 1JS3 PLP 142 0.0005978 0.45028 4.35897
25 4ZSY RW2 0.003686 0.40901 4.55531
26 4WXG 2BO 0.002226 0.40824 4.87179
27 2F2U M77 0.01799 0.40293 4.87179
28 3F81 STT 0.03166 0.40199 4.91803
29 1WYV PLP AOA 0.0004239 0.43473 5.12821
30 1VBO MAN MAN MAN 0.023 0.4104 5.36913
31 1DFO PLG 0.001472 0.42229 5.38462
32 4AZJ SEP PLP 0.001548 0.42473 6.11111
33 2X5F PLP 0.000735 0.47074 6.15385
34 2OGA PGU 0.0037 0.40894 6.15385
35 3VP6 HLD 0.007357 0.40137 6.15385
36 4D52 GIV 0.02545 0.40101 6.34921
37 4D52 GXL 0.02484 0.40041 6.34921
38 3W9F I3P 0.007116 0.4253 6.53846
39 4B98 PXG 0.0005929 0.42859 6.66667
40 1LW4 TLP 0.0008213 0.42871 7.4928
41 1LW4 PLP 0.0009199 0.41645 7.4928
42 3PD6 PMP 0.00248 0.445 7.73067
43 3PDB PMP 0.001516 0.40294 7.73067
44 2ZYJ PGU 0.002278 0.42617 8.46154
45 2FYF PLP 0.001228 0.46539 8.54271
46 4E1O PLP PVH 0.0005883 0.43597 8.71795
47 4CUB GAL NAG 0.01151 0.40242 8.74317
48 3I7V ATP 0.0167 0.41221 8.95522
49 1M32 PLP 0.0198 0.41005 9.01639
50 3ZRR PXG 0.00004282 0.4841 9.89583
51 5TDC NMM ILE PHE SER 0.0169 0.41256 10.5263
52 4K7O EKZ 0.02561 0.40189 11.9048
53 4ZAH T5K 0.0006999 0.40775 12.5641
54 3E9K 3XH 0.01792 0.40706 12.5641
55 2ZC0 PMP 0.006574 0.40846 13.0769
56 5U23 TQP 0.005586 0.4149 14.1026
57 3FRK TQP 0.004997 0.41701 15.5496
Pocket No.: 2; Query (leader) PDB : 1ELU; Ligand: PDA; Similar sites found: 68
This union binding pocket(no: 2) in the query (biounit: 1elu.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1FC4 AKB PLP 0.0002796 0.46024 1.49626
2 5GVL PLG 0.001543 0.45667 1.79487
3 5GVL GI8 0.001543 0.45667 1.79487
4 4RKC PMP 0.0008015 0.4543 1.79487
5 1UU1 PMP HSA 0.0009557 0.42666 1.79487
6 2HOX P1T 0.006288 0.40216 1.79487
7 4R5Z PMP 0.0012 0.41687 1.90736
8 2X5D PLP 0.003976 0.44148 2.05128
9 1AJS PLA 0.000366 0.46349 2.30769
10 3E2Y PMP 0.002094 0.43976 2.30769
11 5IWQ PLP 0.002548 0.43576 2.30769
12 2FN8 RIP 0.008743 0.42607 2.31023
13 5DJ3 5DK 0.002471 0.4196 2.39362
14 5MDH MAK 0.00711 0.42844 2.4024
15 4JE5 PLP 0.001411 0.45293 2.82051
16 4JE5 PMP 0.001514 0.45145 2.82051
17 5G0G TSN 0.01942 0.40189 2.82051
18 5LNE A2G GAL 0.01804 0.403 3.04878
19 1PMO PLR 0.000008736 0.49522 3.07692
20 4I9B 1KA 0.01151 0.41567 3.07692
21 3CQ5 PMP 0.001306 0.46588 3.33333
22 1VBR XYS XYP 0.01411 0.40881 3.65854
23 3WGC PLG 0.001479 0.43756 3.81232
24 2R2N PMP 0.003324 0.43032 3.84615
25 4BA5 PXG 0.006439 0.40885 3.84615
26 5JSP DQY 0.01478 0.4133 3.9801
27 1ZC9 PMP 0.002705 0.41791 4.10256
28 1JS3 PLP 142 0.0001208 0.47587 4.35897
29 4ZSY RW2 0.003296 0.40498 4.55531
30 4WXG 2BO 0.0005255 0.42718 4.87179
31 1WYV PLP AOA 0.00007254 0.4907 5.12821
32 1DFO PLG 0.0002582 0.46397 5.38462
33 4FL0 PLP 0.002855 0.43343 5.64103
34 3BWN PMP 0.008739 0.41053 5.64103
35 1DJ9 KAM 0.001574 0.43635 5.98958
36 4AZJ SEP PLP 0.0001419 0.45823 6.11111
37 2X5F PLP 0.000261 0.48825 6.15385
38 2OGA PGU 0.002275 0.42505 6.15385
39 3VP6 HLD 0.007723 0.40682 6.15385
40 4D52 GIV 0.02218 0.40101 6.34921
41 4D52 GXL 0.02164 0.40041 6.34921
42 4B98 PXG 0.0004328 0.44747 6.66667
43 3B1E P1T 0.008734 0.40661 6.66667
44 5K8B PDG 0.006467 0.40701 6.92308
45 5W70 9YM 0.006615 0.40308 7.17949
46 1LW4 TLP 0.0008849 0.43875 7.4928
47 1LW4 PLP 0.000986 0.42775 7.4928
48 3PD6 PMP 0.0006813 0.46817 7.73067
49 3PDB PMP 0.0003388 0.43951 7.73067
50 2FYF PLP 0.0001326 0.50913 8.54271
51 4E1O PLP PVH 0.00005526 0.46678 8.71795
52 3VPB GLU 0.00361 0.44641 8.92857
53 3I7V ATP 0.007621 0.41622 8.95522
54 2WK9 PLG 0.004991 0.42498 8.99743
55 1M32 PLP 0.001432 0.46594 9.01639
56 5X2Z 3LM 0.003949 0.42129 9.48718
57 5X30 7XF 0.006271 0.40221 9.48718
58 5TDC NMM ILE PHE SER 0.01212 0.41648 10.5263
59 5G09 6DF 0.00524 0.40747 12.0513
60 4ZAH T5K 0.0006917 0.40226 12.5641
61 2ZC0 PMP 0.001335 0.43522 13.0769
62 5U23 TQP 0.002753 0.43546 14.1026
63 1U08 PLP 0.006425 0.42116 15.285
64 2R5C C6P 0.003252 0.41643 18.8811
65 2R5E QLP 0.002402 0.41499 18.8811
66 5W71 9YM 0.007694 0.42505 19.7436
67 5W71 PLP 0.001543 0.42419 19.7436
68 3A9Y CYS 0.02498 0.40055 30
Pocket No.: 3; Query (leader) PDB : 1ELU; Ligand: PDA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1elu.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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