Receptor
PDB id Resolution Class Description Source Keywords
1TG1 1.25 Å EC: 3.1.1.4 CRYSTAL STRUCTURE OF THE COMPLEX FORMED BETWEEN RUSSELLS VIP PHOSPHOLIPASE A2 AND A DESIGNED PEPTIDE INHIBITOR PHQ-LEU-VA T 1.2A RESOLUTION DABOIA RUSSELLII RUSSELLII PHOSPHOLIPASE A2 HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURE OF THE COMPLEX FORMED BETWEEN RUS VIPER PHOSPHOLIPASE A2 AND A DESIGNED PEPTIDE INHIB CBZ-DEHYDRO-LEU-VAL-ARG-TYR AT 1.2A RESOLUTION TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:304;
 Invalid;
 none;
 submit data
60.052 C2 H4 O2 CC(=O...
MOH A:305;
A:306;
 Invalid;
Invalid;
 none;
none;
 submit data
32.042 C H4 O CO
PHQ LEU VAL ARG TYR C:2;
 Valid;
 none;
 submit data
668.816 n/a O=C(O...
SO4 A:301;
A:302;
A:303;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JQ9 1.8 Å EC: 3.1.1.4 CRYSTAL STRUCTURE OF A COMPLEX FORMED BETWEEN PHOSPHOLIPASE DABOIA RUSSELLI PULCHELLA AND A DESIGNED PENTAPEPTIDE PHE-LT YR-LYS AT 1.8 RESOLUTION DABOIA RUSSELLII PULCHELLA PHOSPHOLIPASE A2 DABOIA RUSSELLI PULCHELLA NEUROTOXIC DESPEPTIDE HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURE OF A COMPLEX FORMED BETWEEN A SNA PHOSPHOLIPASE A2 AND A POTENT PEPTIDE INHIBITOR PHE-LEU-SER-TYR-LYS AT 1.8 A RESOLUTION J.BIOL.CHEM. V. 277 41079 2002
Members (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 2QVD Kd = 0.000000064 M BER C20 H18 N O4 COc1ccc2cc....
2 1ZWP - NIM C13 H12 N2 O5 S CS(=O)(=O)....
3 1OXL - IDA C15 H18 N2 O3 CCCc1cc2cc....
4 1TG4 - PHE LEU ALA TYR LYS n/a n/a
5 1SKG - VAL ALA PHE ARG SER n/a n/a
6 1JQ9 Kd = 3.57 nM PHE LEU SER TYR LYS n/a n/a
7 2ARM Kd = 0.000000064 M OIN C17 H23 N O3 CN1[C@H]2C....
8 1FV0 Ki = 1.18 uM 9AR C17 H11 N O8 COc1c(ccc2....
9 1Q7A Kd = 0.000000064 M OPB C19 H20 N2 O3 CCCC[C@H]1....
10 1TG1 - PHQ LEU VAL ARG TYR n/a n/a
11 1ZYX - LCF C23 H22 Cl N O2 CC1(Cc2c(c....
12 1TJK - PHE LEU SER THR LYS n/a n/a
13 1KPM Ki = 1.59 uM VIT C29 H50 O2 Cc1c(c2c(c....
14 1TP2 - TDA C13 H26 O2 CCCCCCCCCC....
15 1TDV - TYR TRP ALA ALA ALA ALA n/a n/a
16 1TJ9 - VAL ALA ARG SER n/a n/a
17 1JQ8 Ki = 1.01 uM LEU ALA ILE TYR SER n/a n/a
18 1SQZ - PHQ ILE ALA ARG SER n/a n/a
19 1TGM - AIN C9 H8 O4 CC(=O)Oc1c....
20 1ZR8 - AJM C18 H22 N2 O2 C[N@]1c2cc....
21 1TH6 - OIN C17 H23 N O3 CN1[C@H]2C....
22 1Y38 - G3P C3 H9 O6 P C([C@H](CO....
23 3H1X Kd = 0.000000064 M IMN C19 H16 Cl N O4 Cc1c(c2cc(....
24 1SXK - BHA C7 H7 N O3 c1cc(c(cc1....
25 1TK4 - ALA ILE ARG SER n/a n/a
26 1SV3 - ANN C8 H8 O3 COc1ccc(cc....
70% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2QVD Kd = 0.000000064 M BER C20 H18 N O4 COc1ccc2cc....
2 1ZWP - NIM C13 H12 N2 O5 S CS(=O)(=O)....
3 1OXL - IDA C15 H18 N2 O3 CCCc1cc2cc....
4 1TG4 - PHE LEU ALA TYR LYS n/a n/a
5 1SKG - VAL ALA PHE ARG SER n/a n/a
6 1JQ9 Kd = 3.57 nM PHE LEU SER TYR LYS n/a n/a
7 2ARM Kd = 0.000000064 M OIN C17 H23 N O3 CN1[C@H]2C....
8 1FV0 Ki = 1.18 uM 9AR C17 H11 N O8 COc1c(ccc2....
9 1Q7A Kd = 0.000000064 M OPB C19 H20 N2 O3 CCCC[C@H]1....
10 1TG1 - PHQ LEU VAL ARG TYR n/a n/a
11 1ZYX - LCF C23 H22 Cl N O2 CC1(Cc2c(c....
12 1TJK - PHE LEU SER THR LYS n/a n/a
13 1KPM Ki = 1.59 uM VIT C29 H50 O2 Cc1c(c2c(c....
14 1TP2 - TDA C13 H26 O2 CCCCCCCCCC....
15 1TDV - TYR TRP ALA ALA ALA ALA n/a n/a
16 1TJ9 - VAL ALA ARG SER n/a n/a
17 1JQ8 Ki = 1.01 uM LEU ALA ILE TYR SER n/a n/a
18 1SQZ - PHQ ILE ALA ARG SER n/a n/a
19 1TGM - AIN C9 H8 O4 CC(=O)Oc1c....
20 1ZR8 - AJM C18 H22 N2 O2 C[N@]1c2cc....
21 1TH6 - OIN C17 H23 N O3 CN1[C@H]2C....
22 1Y38 - G3P C3 H9 O6 P C([C@H](CO....
23 3H1X Kd = 0.000000064 M IMN C19 H16 Cl N O4 Cc1c(c2cc(....
24 1SXK - BHA C7 H7 N O3 c1cc(c(cc1....
25 1TK4 - ALA ILE ARG SER n/a n/a
26 1SV3 - ANN C8 H8 O3 COc1ccc(cc....
27 2QHD - DAO C12 H24 O2 CCCCCCCCCC....
28 3BJW - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
50% Homology Family (86)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1U4J - MAN C6 H12 O6 C([C@@H]1[....
2 4YU7 - DHC C9 H8 O4 c1cc(c(cc1....
3 3MLM - MYR C14 H28 O2 CCCCCCCCCC....
4 3CXI - VIT C29 H50 O2 Cc1c(c2c(c....
5 1XXS - STE C18 H36 O2 CCCCCCCCCC....
6 6PWH - VRD C21 H20 N2 O5 CCc1c(c2c(....
7 3CYL - VIT C29 H50 O2 Cc1c(c2c(c....
8 6MQF - AIN C9 H8 O4 CC(=O)Oc1c....
9 6B81 - OCA C8 H16 O2 CCCCCCCC(=....
10 6DIK - GKP C22 H18 O12 c1c(cc(c(c....
11 6B80 - MYR C14 H28 O2 CCCCCCCCCC....
12 5VFJ Kd = 20 uM DHC C9 H8 O4 c1cc(c(cc1....
13 6B83 - 6NA C6 H12 O2 CCCCCC(=O)....
14 4YV5 Kd = 0.6 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
15 4YZ7 - 9AR C17 H11 N O8 COc1c(ccc2....
16 3QNL - ROA C18 H16 O8 c1cc(c(cc1....
17 1Y4L - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
18 1FDK - GLE C16 H32 F3 O6 P CCCCCCCCCC....
19 1MKV - GEL C20 H45 N O8 P2 CCCCCCCCOC....
20 2B96 - ANN C8 H8 O3 COc1ccc(cc....
21 5OW8 ic50 = 6.9 uM AYN C16 H11 F3 N2 O c1ccc2c(c1....
22 4UY1 ic50 = 20 uM TJM C10 H11 N3 O S Cc1cc(c(s1....
23 5OWC ic50 = 0.026 uM AYZ C19 H15 F3 N2 O4 c1cc(cc(c1....
24 5G3M ic50 = 2.2 uM 9JH C14 H13 N O c1ccc(cc1)....
25 2AZY - CHD C24 H40 O5 C[C@H](CCC....
26 1HN4 Kd = 0.15 mM MJI C22 H44 F3 O6 P CCCCCCCCCC....
27 2B01 - TUD C26 H45 N O6 S C[C@H](CCC....
28 1Y6O - MJI C22 H44 F3 O6 P CCCCCCCCCC....
29 2AZZ - TCH C26 H45 N O7 S C[C@H](CCC....
30 2B04 - CHO C26 H43 N O5 C[C@H](CCC....
31 2B00 - GCH C26 H43 N O6 C[C@H](CCC....
32 5P2P - DHG C20 H42 N O6 P CCCCCCCCCC....
33 3O4M - CAQ C6 H6 O2 c1ccc(c(c1....
34 2B03 - TUD C26 H45 N O6 S C[C@H](CCC....
35 1L8S - LPE C26 H57 N O6 P CCCCCCCCCC....
36 1FXF - MJI C22 H44 F3 O6 P CCCCCCCCCC....
37 1FX9 - MJI C22 H44 F3 O6 P CCCCCCCCCC....
38 3QLM Ki = 0.0000158 M PLM C16 H32 O2 CCCCCCCCCC....
39 1POE - GEL C20 H45 N O8 P2 CCCCCCCCOC....
40 1DB4 - 8IN C21 H25 N2 O5 P Cc1c(c2cc(....
41 1KQU - BR4 C25 H33 N O3 c1ccc(cc1)....
42 5G3N ic50 = 0.012 uM X28 C23 H21 N O3 c1ccc(cc1)....
43 1KVO ic50 = 0.013 uM OAP C31 H37 N O3 S c1ccc(cc1)....
44 1J1A ic50 = 0.029 uM BHP C31 H37 N O4 c1ccc(cc1)....
45 6CE2 Kd = 0.5 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
46 2QVD Kd = 0.000000064 M BER C20 H18 N O4 COc1ccc2cc....
47 1ZWP - NIM C13 H12 N2 O5 S CS(=O)(=O)....
48 1OXL - IDA C15 H18 N2 O3 CCCc1cc2cc....
49 1TG4 - PHE LEU ALA TYR LYS n/a n/a
50 1SKG - VAL ALA PHE ARG SER n/a n/a
51 1JQ9 Kd = 3.57 nM PHE LEU SER TYR LYS n/a n/a
52 2ARM Kd = 0.000000064 M OIN C17 H23 N O3 CN1[C@H]2C....
53 1FV0 Ki = 1.18 uM 9AR C17 H11 N O8 COc1c(ccc2....
54 1Q7A Kd = 0.000000064 M OPB C19 H20 N2 O3 CCCC[C@H]1....
55 1TG1 - PHQ LEU VAL ARG TYR n/a n/a
56 1ZYX - LCF C23 H22 Cl N O2 CC1(Cc2c(c....
57 1TJK - PHE LEU SER THR LYS n/a n/a
58 1KPM Ki = 1.59 uM VIT C29 H50 O2 Cc1c(c2c(c....
59 1TP2 - TDA C13 H26 O2 CCCCCCCCCC....
60 1TDV - TYR TRP ALA ALA ALA ALA n/a n/a
61 1TJ9 - VAL ALA ARG SER n/a n/a
62 1JQ8 Ki = 1.01 uM LEU ALA ILE TYR SER n/a n/a
63 1SQZ - PHQ ILE ALA ARG SER n/a n/a
64 1TGM - AIN C9 H8 O4 CC(=O)Oc1c....
65 1ZR8 - AJM C18 H22 N2 O2 C[N@]1c2cc....
66 1TH6 - OIN C17 H23 N O3 CN1[C@H]2C....
67 1Y38 - G3P C3 H9 O6 P C([C@H](CO....
68 3H1X Kd = 0.000000064 M IMN C19 H16 Cl N O4 Cc1c(c2cc(....
69 1SXK - BHA C7 H7 N O3 c1cc(c(cc1....
70 1TK4 - ALA ILE ARG SER n/a n/a
71 1SV3 - ANN C8 H8 O3 COc1ccc(cc....
72 5WZW ic50 = 1.23 uM U8D C22 H27 N2 O5 P CCc1c(c2cc....
73 5WZU ic50 = 0.1 uM 7W3 C21 H17 F3 N2 O5 Cc1c(c2c(n....
74 5WZT ic50 = 0.22 uM 7W6 C20 H17 Br N2 O5 Cc1c(c2c(n....
75 5WZS ic50 = 0.28 uM 7W9 C24 H20 N2 O5 Cc1c(c2c(n....
76 5Y5E - 7W3 C21 H17 F3 N2 O5 Cc1c(c2c(n....
77 5WZV ic50 = 0.21 uM 7W0 C26 H22 N2 O5 Cc1c(c2c(n....
78 6G5J ic50 = 0.2 uM EM8 C20 H17 F3 N2 O4 C[C@H](CC(....
79 2QHD - DAO C12 H24 O2 CCCCCCCCCC....
80 3BJW - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
81 1S8G - DAO C12 H24 O2 CCCCCCCCCC....
82 1POB - GEL C20 H45 N O8 P2 CCCCCCCCOC....
83 1TD7 Kd = 43 uM NFL C13 H9 F3 N2 O2 c1cc(cc(c1....
84 1OXR Kd = 0.000000064 M AIN C9 H8 O4 CC(=O)Oc1c....
85 2WQ5 Kd = 180 uM MIY C23 H27 N3 O7 CN(C)c1ccc....
86 1MF4 Ki = 10.2 nM VAL ALA PHE ARG SER n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PHQ LEU VAL ARG TYR; Similar ligands found: 65
No: Ligand ECFP6 Tc MDL keys Tc
1 PHQ LEU VAL ARG TYR 1 1
2 PHE TYR ARG TYR GLY PHE VAL ALA ASN PHE 0.553571 0.844828
3 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.503597 0.916667
4 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.492857 0.868852
5 LDZ 0.490385 0.655172
6 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.484375 0.854839
7 PHE ARG TYR LEU GLY 0.483871 0.9
8 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.472603 0.870968
9 GLU THR VAL ARG PHE GLN SER ASP 0.467153 0.790323
10 SER LEU ARG PHE LEU TYR GLU GLY 0.459259 0.873016
11 ASP ARG VAL TYR ILE HIS PRO PHE 0.457746 0.779412
12 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.457143 0.72
13 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.451389 0.83871
14 GLY ASP GLU VAL LYS VAL PHE ARG 0.449275 0.730159
15 PHE TYR ARG ALA LEU MET 0.448529 0.870968
16 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.447552 0.83871
17 ARG ARG LEU ILE PHE NH2 0.447154 0.779661
18 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.446809 0.83871
19 PHE GLU ASP LEU ARG VAL SER SER PHE 0.446809 0.83871
20 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.443662 0.822581
21 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.443662 0.887097
22 ACE ALA ARG THR GLU VAL TYR NH2 0.442748 0.822581
23 VAL ALA PHE ARG SER 0.442623 0.79661
24 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.442029 0.916667
25 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.440789 0.888889
26 ALA ALA LEU THR ARG ALA 0.440678 0.737705
27 ARG LYS LYS ARG TYR THR VAL VAL GLY ASN 0.440559 0.772727
28 OSL DLE THR ARG GLU LEU YNM VAL 0.44 0.658537
29 PHQ GLN THR ALA ARG LYS NH2 FOA 0.438356 0.753623
30 PTR LEU ARG VAL ALA 0.434109 0.828125
31 SER ASP TYR GLN ARG LEU 0.432 0.866667
32 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.431655 0.84127
33 ARG HIS ARG MLY VAL LEU ARG ASP TYR 0.427632 0.72
34 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.426573 0.854839
35 SER LEU PHE ASN THR VAL ALA THR LEU TYR 0.425532 0.714286
36 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.425373 0.698413
37 ARG GLY TYR VAL TYR GLN GLY LEU 0.42446 0.9
38 HY1 CIR VAL ARG 00S 0.424 0.758065
39 BD5 0.423423 0.706897
40 ALA ARG THR GLU LEU TYR ARG SER LEU 0.421429 0.857143
41 PHQ ILE ALA ARG SER 0.421053 0.666667
42 ALA TYR ARG 0.421053 0.827586
43 GLU LEU LYS TPO GLU ARG TYR 0.42069 0.782609
44 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.42029 0.830769
45 ARG TYR GLY PHE VAL ALA ASN PHE 0.41958 0.84127
46 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.416667 0.866667
47 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.416107 0.873016
48 DTY ILE ARG LEU LPD 0.416058 0.71831
49 SER GLU LEU GLU ILE LYS ARG TYR 0.415493 0.815385
50 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.415094 0.739726
51 THR PHE GLN ALA PSA LEU ARG GLU 0.414474 0.8125
52 TYR HIS SEP VAL VAL ARG TYR ALA 0.413333 0.753425
53 THR ARG SER GLY ALY VAL MET ARG ARG LEU 0.412214 0.641791
54 ARG ILE PHE SER 0.41129 0.783333
55 ASN ALA ARG SER ALA SEP PHE SER GLN GLY 0.407692 0.701493
56 GLY GLY LYS LYS ARG TYR LYS LEU 0.406015 0.83871
57 GLY GLY ARG LYS LYS TYR LYS LEU 0.406015 0.83871
58 GLY GLY LYS LYS LYS TYR ARG LEU 0.406015 0.83871
59 ARG HIS LYS ALY LEU MET PHE LYS 0.403974 0.661972
60 SER SER ILE GLU PHE ALA ARG LEU 0.402778 0.793651
61 ASN ARG LEU ILE LEU THR GLY 0.401639 0.666667
62 ALA ARG THR LYS GLN THR ALA ARG 0.401639 0.671875
63 SER GLU ILE GLU PHE ALA ARG LEU 0.401408 0.777778
64 ALA PHE ARG ILE PRO LEU THR ARG 0.401316 0.666667
65 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.4 0.701493
Similar Ligands (3D)
Ligand no: 1; Ligand: PHQ LEU VAL ARG TYR; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JQ9; Ligand: PHE LEU SER TYR LYS; 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: 1jq9.bio4) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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