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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 1443 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 1205 families.
1 5A3Y - VAL LYS n/a n/a
50% Homology Family (97)
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 6D5T - VAL LYS n/a n/a
9 5N31 - 8LB C21 H35 N4 O7 P CC(C)C[C@@....
10 5N2X - 8KN C20 H33 N4 O7 P CC(C)C[C@@....
11 1LNE - VAL LYS n/a n/a
12 1Y3G Ki = 40 nM 3PL AMM LEU n/a n/a
13 1HYT - BZS C11 H12 O4 c1ccc(cc1)....
14 1LNB - VAL LYS n/a n/a
15 3MSA - B3R C6 H5 Br O c1cc(cc(c1....
16 5L41 Kd = 0.31 uM 6QC C21 H36 N3 O5 P C[C@@H](CN....
17 5WR2 - NX6 C12 H13 N O6 c1ccc(cc1)....
18 1KKK - PHQ ASP n/a n/a
19 5WR5 - NX6 C12 H13 N O6 c1ccc(cc1)....
20 1KR6 - PHQ DGL n/a n/a
21 2TLX - VAL LYS n/a n/a
22 1PE5 - BR3 LEU LEN n/a n/a
23 4N4E - 2G6 C21 H36 N3 O5 P CC(C)C[C@@....
24 5N34 - 8JQ C17 H29 N4 O5 P CC(C)C[C@@....
25 1LNA - VAL LYS n/a n/a
26 3ZI6 - VAL LYS n/a n/a
27 4TMN Ki = 0.068 nM 0PK C25 H34 N3 O7 P NULL
28 6D5R - VAL LYS n/a n/a
29 5TMN Ki = 9.1 nM 0PJ C21 H34 N3 O7 P NULL
30 3NN7 - BXA C2 H3 Br O2 C(C(=O)O)B....
31 1ZDP Ki = 1.8 uM TIO C12 H15 N O3 S c1ccc(cc1)....
32 1FJT - VAL LYS n/a n/a
33 3MSN - NMU C2 H6 N2 O CNC(=O)N
34 4TLN Ki = 190 uM LNO C6 H14 N2 O2 CC(C)C[C@@....
35 4MWP - 2GC C23 H32 N3 O5 P CC(C)C[C@@....
36 1QF0 Ki = 42 nM TI2 C27 H28 N2 O5 S c1ccc(cc1)....
37 6D5S - VAL LYS n/a n/a
38 1KRO - PHQ DTH n/a n/a
39 1KJP - PHQ GLU n/a n/a
40 1KL6 - PHQ ALA n/a n/a
41 1Z9G Ki = 2.3 uM RRT C12 H15 N O3 S c1ccc(cc1)....
42 4MZN - 2G9 C20 H34 N3 O5 P CC[C@H](C)....
43 5WR6 - NX6 C12 H13 N O6 c1ccc(cc1)....
44 6FSM - VAL LYS n/a n/a
45 1QF2 Ki = 1200 nM TI3 C22 H24 N2 O4 S c1ccc(cc1)....
46 1KJO - PHQ THR n/a n/a
47 1KTO - PHQ DAL n/a n/a
48 1PE7 - 4BR LEU LEN n/a n/a
49 3TMN - VAL TRP n/a n/a
50 5N2Z - 8JH C19 H33 N4 O5 P CC(C)C[C@@....
51 5JVI Kd = 0.31 uM 6QC C21 H36 N3 O5 P C[C@@H](CN....
52 8TLN - VAL LYS n/a n/a
53 5M9W Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
54 1LNF - VAL LYS n/a n/a
55 3F28 - S7B C12 H12 O4 Cc1cccc(c1....
56 5WR3 - NX6 C12 H13 N O6 c1ccc(cc1)....
57 4OI5 - 2G6 C21 H36 N3 O5 P CC(C)C[C@@....
58 1QF1 Ki = 48 nM TI1 C19 H28 N2 O4 S CCCCC[C@@H....
59 1TLP Ki = 28 nM RDF C23 H34 N3 O10 P C[C@H]1[C@....
60 5N2T - 8KK C18 H31 N4 O5 P CC(C)C[C@@....
61 3FCQ Ki = 1.7 mM M3S C10 H10 O4 Cc1cccc(c1....
62 5JS3 Kd = 0.185 uM 6MG C22 H38 N3 O5 P C[C@H](CNC....
63 5M5F Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
64 5LVD Kd = 2.4 mM 79F C18 H28 N3 O8 P CC(C)C[C@@....
65 5MA7 Kd = 0.336 mM 7K0 C18 H29 N4 O7 P CC(C)C[C@@....
66 1TLX - VAL LYS n/a n/a
67 6D5Q - VAL LYS n/a n/a
68 5N3V - 8L5 C16 H30 N4 O5 P [H].[H].[H....
69 5TLN Ki = 0.43 uM BAN C21 H23 N5 O7 C[C@@H](C(....
70 5L8P Kd = 0.185 uM 6MG C22 H38 N3 O5 P C[C@H](CNC....
71 5L3U Kd = 0.354 uM 6NG C22 H38 N3 O5 P C[C@@H](CN....
72 6D5N - VAL LYS n/a n/a
73 5MNR - JC2 C19 H31 N4 O7 P CC(C)C[C@@....
74 6D5U - VAL LYS n/a n/a
75 1TMN Ki = 50 nM 0ZN C27 H33 N3 O5 CC(C)C[C@@....
76 3F2P - S3B C11 H12 O4 CCC(=O)Oc1....
77 1THL Ki = 0.38 uM 0DB C28 H32 N2 O5 NULL
78 1OS0 Ki = 0.93 uM 0PQ C27 H31 N2 O5 P c1ccc(cc1)....
79 5JXN Kd = 0.388 uM 6NN C20 H34 N3 O5 P CC[C@@H](C....
80 6FJ2 - VAL LYS n/a n/a
81 6TMN - 0PI C21 H33 N2 O8 P NULL
82 6D5O - VAL LYS n/a n/a
83 1KS7 - PHQ DAS n/a n/a
84 5DPE - 5H8 C21 H34 N3 O7 P CC(C)C[C@@....
85 5LWD Kd = 0.57 uM 79E C21 H35 N4 O6 P CC(C)C[C@@....
86 4N66 - 2GZ C20 H34 N3 O5 P CC(C)C[C@@....
87 1LND - VAL LYS n/a n/a
88 5DPF - 5H9 C22 H36 N3 O7 P CC(C)C[C@@....
89 5FXN - VAL LYS n/a n/a
90 5N3Y - 8L2 C18 H29 N4 O7 P CC(C)C[C@@....
91 5M69 Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
92 1KEI - VAL LYS n/a n/a
93 4N5P - 2H0 C20 H34 N3 O5 P CC(C)CCNC(....
94 4MTW - 2G7 C19 H32 N3 O5 P CC(C)C[C@@....
95 5JSS Kd = 0.354 uM 6NG C22 H38 N3 O5 P C[C@@H](CN....
96 5A3Y - VAL LYS n/a n/a
97 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 0.72093 0.945946
3 LYS LYS 0.630435 0.894737
4 LYS VAL LYS 0.592593 0.948718
5 LYS ALA LYS 0.584906 0.897436
6 GLN LYS 0.557692 0.871795
7 LYS LYS LYS 0.557692 0.871795
8 LYS LEU LYS 0.553571 0.925
9 LYS DPP LYS 0.54717 0.809524
10 LYS NVA LYS 0.545455 0.853659
11 LYS THR LYS 0.54386 0.795455
12 LYS DAB LYS 0.537037 0.829268
13 LYS NLE LYS 0.535714 0.833333
14 LYS ILE LYS 0.534483 0.878049
15 LYS CYS LYS 0.527273 0.829268
16 LYS SER LYS 0.527273 0.772727
17 LYS ASP LYS 0.517857 0.829268
18 LYS ALA THR LYS MLY 0.516129 0.711538
19 DAS DLY 0.509804 0.744186
20 LYS ASN LYS 0.508772 0.790698
21 LYS GLU LYS 0.5 0.85
22 LYS ORN LYS 0.5 0.829268
23 LYS MET LYS 0.5 0.795455
24 LYS GLN LYS 0.491525 0.85
25 LYS GLY LYS 0.465517 0.829268
26 LYS LYS LYS ALA 0.457627 0.897436
27 LYS ARG LYS 0.446154 0.755556
28 VAL VAL 0.434783 0.675676
29 LYS ALC LYS 0.432836 0.809524
30 VAL LYS PRO GLY 0.432432 0.711538
31 LYS TYR LYS 0.42029 0.723404
32 LYS HPE LYS 0.42029 0.809524
33 PRO LEU SER LYS 0.418919 0.72549
34 LYS HIS LYS 0.408451 0.693878
35 VAL TYR 0.40678 0.608696
36 LYS ASN LEU 0.40625 0.860465
37 ALA ARG 0.403509 0.790698
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5A3Y; Ligand: VAL LYS; Similar sites found with APoc: 50
This union binding pocket(no: 1) in the query (biounit: 5a3y.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZPD DPX 1.09489
2 4CA5 3EF 1.27737
3 2ZXG S23 1.45985
4 4O8A FAD 1.45985
5 5KGS 6SR 1.53173
6 1XRO LEU 1.70648
7 2YB9 HA0 2.0073
8 2F7A BEZ 2.15517
9 3DWB RDF 2.18978
10 5LOF 70R 2.3166
11 4QHP 32Q 2.37226
12 3ORF NAD 2.39044
13 2J62 GSZ 2.55474
14 3RDE OYP 2.91971
15 6GUE FB8 2.98013
16 4BCN T9N 3
17 5W19 9TD 3.42612
18 4W97 UCA 3.5
19 4AR8 IP8 GLY PRO ALA 3.5533
20 2E7Z MGD 3.64964
21 4KXL 6C6 3.94737
22 2Q4H AMP 3.9886
23 3DVA TPW 4.06504
24 2PX6 DH9 4.11392
25 4G6I RS3 4.28571
26 2P4Y C03 4.33213
27 4WZV E40 4.375
28 5CYV WCA 4.79452
29 3QP8 HL0 4.8913
30 2FV5 541 4.98084
31 1SAZ ACP 4.98688
32 1HFS L04 5
33 1BKC INN 5.07812
34 3D3X ARG ILE MET GLU NH2 6.08899
35 1T0I FMN 6.28272
36 4K90 MLA 6.94087
37 3WV1 WHH 7.01754
38 4YSL GSH 7.14286
39 4BXK 1IU 7.48175
40 3ZC7 ATP 7.87402
41 1ZVX FIN 7.97546
42 3U7S 017 8.08081
43 3ZLM ANP 9.04255
44 3RG9 NDP 12.5
45 3O0G 3O0 12.7517
46 4IN9 SER TRP PHE PRO 14.4578
47 1JGU HBC 14.5455
48 2TCL RO4 15.9763
49 1Q3A NGH 18.1818
50 6F8B CXH 41.5282
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