Receptor
PDB id Resolution Class Description Source Keywords
5A3Y 1.27 Å NON-ENZYME: OTHER SAD STRUCTURE OF THERMOLYSIN OBTAINED BY MULTI CRYSTAL DATA COLLECTION BACILLUS THERMOPROTEOLYTICUS HYDROLASE MULTI CRYSTAL DATA COLLECTION SYNCHROTRON SERIALCRYSTALLOGRAPHY SSX SAD
Ref.: MESHANDCOLLECT: AN AUTOMATED MULTI-CRYSTAL DATA-COL WORKFLOW FOR SYNCHROTRON MACROMOLECULAR CRYSTALLOGR BEAMLINES. ACTA CRYSTALLOGR.,SECT.D V. 71 2328 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TMO A:1326;
A:1325;
Invalid;
Invalid;
none;
none;
submit data
75.11 C3 H9 N O C[N+]...
CA A:1318;
A:1319;
A:1321;
A:1320;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
ZN A:1317;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
DMS A:1324;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
VAL LYS A:1322;
Valid;
none;
submit data
246.331 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5A3Y 1.27 Å NON-ENZYME: OTHER SAD STRUCTURE OF THERMOLYSIN OBTAINED BY MULTI CRYSTAL DATA COLLECTION BACILLUS THERMOPROTEOLYTICUS HYDROLASE MULTI CRYSTAL DATA COLLECTION SYNCHROTRON SERIALCRYSTALLOGRAPHY SSX SAD
Ref.: MESHANDCOLLECT: AN AUTOMATED MULTI-CRYSTAL DATA-COL WORKFLOW FOR SYNCHROTRON MACROMOLECULAR CRYSTALLOGR BEAMLINES. ACTA CRYSTALLOGR.,SECT.D V. 71 2328 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5A3Y - VAL LYS n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5A3Y - VAL LYS n/a n/a
50% Homology Family (88)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1LNC - VAL LYS n/a n/a
2 4MXJ - 2G8 C18 H30 N3 O5 P CCCNC(=O)[....
3 5JT9 Kd = 0.233 uM 7AF C21 H36 N3 O5 P C[C@H](CNC....
4 2TMN Ki = 1.3 uM 0FA C6 H15 N2 O4 P CC(C)C[C@@....
5 5LIF Kd = 1.34 uM 6XO C24 H38 N3 O7 P CC(C)C[C@@....
6 1GXW - VAL LYS n/a n/a
7 1PE8 - BR5 LEU LEN n/a n/a
8 5N31 - 8LB C21 H35 N4 O7 P CC(C)C[C@@....
9 5N2X - 8KN C20 H33 N4 O7 P CC(C)C[C@@....
10 1LNE - VAL LYS n/a n/a
11 1Y3G Ki = 40 nM 3PL AMM LEU n/a n/a
12 1HYT - BZS C11 H12 O4 c1ccc(cc1)....
13 1LNB - VAL LYS n/a n/a
14 3MSA - B3R C6 H5 Br O c1cc(cc(c1....
15 5L41 Kd = 0.31 uM 6QC C21 H36 N3 O5 P C[C@@H](CN....
16 5WR2 - NX6 C12 H13 N O6 c1ccc(cc1)....
17 1KKK - PHQ ASP n/a n/a
18 5WR5 - NX6 C12 H13 N O6 c1ccc(cc1)....
19 1KR6 - PHQ DGL n/a n/a
20 2TLX - VAL LYS n/a n/a
21 1PE5 - BR3 LEU LEN n/a n/a
22 4N4E - 2G6 C21 H36 N3 O5 P CC(C)C[C@@....
23 5N34 - 8JQ C17 H29 N4 O5 P CC(C)C[C@@....
24 1LNA - VAL LYS n/a n/a
25 3ZI6 - VAL LYS n/a n/a
26 4TMN Ki = 0.068 nM 0PK C25 H34 N3 O7 P NULL
27 5TMN Ki = 9.1 nM 0PJ C21 H34 N3 O7 P NULL
28 3NN7 - BXA C2 H3 Br O2 C(C(=O)O)B....
29 1ZDP Ki = 1.8 uM TIO C12 H15 N O3 S c1ccc(cc1)....
30 1FJT - VAL LYS n/a n/a
31 3MSN - NMU C2 H6 N2 O CNC(=O)N
32 4TLN Ki = 190 uM LNO C6 H14 N2 O2 CC(C)C[C@@....
33 4MWP - 2GC C23 H32 N3 O5 P CC(C)C[C@@....
34 1QF0 Ki = 42 nM TI2 C27 H28 N2 O5 S c1ccc(cc1)....
35 1KRO - PHQ DTH n/a n/a
36 1KJP - PHQ GLU n/a n/a
37 1KL6 - PHQ ALA n/a n/a
38 1Z9G Ki = 2.3 uM RRT C12 H15 N O3 S c1ccc(cc1)....
39 4MZN - 2G9 C20 H34 N3 O5 P CC[C@H](C)....
40 5WR6 - NX6 C12 H13 N O6 c1ccc(cc1)....
41 1QF2 Ki = 1200 nM TI3 C22 H24 N2 O4 S c1ccc(cc1)....
42 1KJO - PHQ THR n/a n/a
43 1KTO - PHQ DAL n/a n/a
44 1PE7 - 4BR LEU LEN n/a n/a
45 3TMN - VAL TRP n/a n/a
46 5N2Z - 8JH C19 H33 N4 O5 P CC(C)C[C@@....
47 5JVI Kd = 0.31 uM 6QC C21 H36 N3 O5 P C[C@@H](CN....
48 8TLN - VAL LYS n/a n/a
49 5M9W Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
50 1LNF - VAL LYS n/a n/a
51 3F28 - S7B C12 H12 O4 Cc1cccc(c1....
52 5WR3 - NX6 C12 H13 N O6 c1ccc(cc1)....
53 4OI5 - 2G6 C21 H36 N3 O5 P CC(C)C[C@@....
54 1QF1 Ki = 48 nM TI1 C19 H28 N2 O4 S CCCCC[C@@H....
55 1TLP Ki = 28 nM RDF C23 H34 N3 O10 P C[C@H]1[C@....
56 5N2T - 8KK C18 H31 N4 O5 P CC(C)C[C@@....
57 3FCQ Ki = 1.7 mM M3S C10 H10 O4 Cc1cccc(c1....
58 5JS3 Kd = 0.185 uM 6MG C22 H38 N3 O5 P C[C@H](CNC....
59 5M5F Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
60 5LVD Kd = 2.4 mM 79F C18 H28 N3 O8 P CC(C)C[C@@....
61 5MA7 Kd = 0.336 mM 7K0 C18 H29 N4 O7 P CC(C)C[C@@....
62 1TLX - VAL LYS n/a n/a
63 5N3V - 8L5 C16 H30 N4 O5 P [H].[H].[H....
64 5TLN Ki = 0.43 uM BAN C21 H23 N5 O7 C[C@@H](C(....
65 5L8P Kd = 0.185 uM 6MG C22 H38 N3 O5 P C[C@H](CNC....
66 5L3U Kd = 0.354 uM 6NG C22 H38 N3 O5 P C[C@@H](CN....
67 5MNR - JC2 C19 H31 N4 O7 P CC(C)C[C@@....
68 1TMN Ki = 50 nM 0ZN C27 H33 N3 O5 CC(C)C[C@@....
69 3F2P - S3B C11 H12 O4 CCC(=O)Oc1....
70 1THL Ki = 0.38 uM 0DB C28 H32 N2 O5 NULL
71 1OS0 Ki = 0.93 uM 0PQ C27 H31 N2 O5 P c1ccc(cc1)....
72 5JXN Kd = 0.388 uM 6NN C20 H34 N3 O5 P CC[C@@H](C....
73 6TMN - 0PI C21 H33 N2 O8 P NULL
74 1KS7 - PHQ DAS n/a n/a
75 5DPE - 5H8 C21 H34 N3 O7 P CC(C)C[C@@....
76 5LWD Kd = 0.57 uM 79E C21 H35 N4 O6 P CC(C)C[C@@....
77 4N66 - 2GZ C20 H34 N3 O5 P CC(C)C[C@@....
78 1LND - VAL LYS n/a n/a
79 5DPF - 5H9 C22 H36 N3 O7 P CC(C)C[C@@....
80 5FXN - VAL LYS n/a n/a
81 5N3Y - 8L2 C18 H29 N4 O7 P CC(C)C[C@@....
82 5M69 Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
83 1KEI - VAL LYS n/a n/a
84 4N5P - 2H0 C20 H34 N3 O5 P CC(C)CCNC(....
85 4MTW - 2G7 C19 H32 N3 O5 P CC(C)C[C@@....
86 5JSS Kd = 0.354 uM 6NG C22 H38 N3 O5 P C[C@@H](CN....
87 5A3Y - VAL LYS n/a n/a
88 4B52 - RDF C23 H34 N3 O10 P C[C@H]1[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VAL LYS; Similar ligands found: 37
No: Ligand ECFP6 Tc MDL keys Tc
1 VAL LYS 1 1
2 ALA LYS 0.707317 0.939394
3 LYS LYS 0.651163 0.882353
4 GLN LYS 0.583333 0.810811
5 LYS VAL LYS 0.576923 0.891892
6 LYS LYS LYS 0.571429 0.810811
7 LYS ALA LYS 0.568627 0.837838
8 LYS DPP LYS 0.56 0.769231
9 LYS DAB LYS 0.56 0.789474
10 LYS LEU LYS 0.54717 0.868421
11 LYS NVA LYS 0.54717 0.794872
12 LYS SER LYS 0.538462 0.697674
13 LYS CYS LYS 0.538462 0.75
14 LYS NLE LYS 0.537037 0.775
15 LYS ASP LYS 0.528302 0.769231
16 LYS THR LYS 0.527273 0.738095
17 LYS ASN LYS 0.518519 0.714286
18 LYS ALA THR LYS MLY 0.516667 0.66
19 LYS GLU LYS 0.509091 0.789474
20 LYS MET LYS 0.508772 0.738095
21 LYS ILE LYS 0.508772 0.820513
22 LYS GLN LYS 0.5 0.769231
23 LYS ORN LYS 0.482759 0.769231
24 LYS GLY LYS 0.472727 0.75
25 LYS ARG LYS 0.466667 0.666667
26 LYS LYS LYS ALA 0.446429 0.837838
27 LYS ALC LYS 0.444444 0.75
28 ALA ARG 0.433962 0.714286
29 VAL VAL 0.431818 0.666667
30 LYS TYR LYS 0.430769 0.666667
31 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.428571 0.652174
32 LYS HPE LYS 0.424242 0.75
33 VAL LYS PRO GLY 0.416667 0.66
34 LYS HIS LYS 0.411765 0.638298
35 LYS ASN LEU 0.409836 0.785714
36 ALA DGL 0.408163 0.742857
37 LYS TRP LYS 0.402778 0.625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5A3Y; Ligand: VAL LYS; Similar sites found: 36
This union binding pocket(no: 1) in the query (biounit: 5a3y.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ZPD DPX 0.03854 0.40445 1.09489
2 4CA5 3EF 0.02041 0.43853 1.27737
3 2ZXG S23 0.01391 0.42427 1.45985
4 4O8A FAD 0.02789 0.41448 1.45985
5 1XRO LEU 0.01428 0.43452 1.70648
6 2YB9 HA0 0.002744 0.49834 2.0073
7 3DWB RDF 0.00001027 0.56642 2.18978
8 4QHP 32Q 0.006312 0.4372 2.37226
9 2J62 GSZ 0.02133 0.41449 2.55474
10 3RDE OYP 0.01418 0.42032 2.91971
11 3KA2 2NC 0.04547 0.41804 2.95567
12 4AR8 IP8 GLY PRO ALA 0.007594 0.42602 3.5533
13 2Q4H AMP 0.04126 0.40126 3.9886
14 2PX6 DH9 0.01792 0.4074 4.11392
15 4G6I RS3 0.02863 0.41611 4.28571
16 4WZV E40 0.03095 0.40601 4.375
17 5X8I SQZ 0.009954 0.41655 4.62428
18 5CYV WCA 0.0299 0.40455 4.79452
19 3QP8 HL0 0.009877 0.42103 4.8913
20 2FV5 541 0.01796 0.42513 4.98084
21 1BKC INN 0.009936 0.41606 5.07812
22 1T0I FMN 0.01889 0.40936 6.28272
23 4K90 MLA 0.0000003827 0.52384 6.94087
24 3WV1 WHH 0.04514 0.41437 7.01754
25 4YSL GSH 0.01372 0.40836 7.14286
26 4KX8 L2O VAL VAL ASP 0.002406 0.4576 7.29927
27 4BXK 1IU 0.01645 0.43323 7.48175
28 3ZC7 ATP 0.01184 0.41338 7.87402
29 1ZVX FIN 0.02413 0.42314 7.97546
30 3RG9 NDP 0.0431 0.40884 12.5
31 3O0G 3O0 0.004597 0.43626 12.7517
32 4IN9 SER TRP PHE PRO 0.004288 0.41229 14.4578
33 1JGU HBC 0.007455 0.41384 14.5455
34 2TCL RO4 0.01586 0.41415 15.9763
35 1Q3A NGH 0.01379 0.40906 18.1818
36 3DBK RDF 0.000000000005787 0.90449 41.5282
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