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Receptor
PDB id Resolution Class Description Source Keywords
1OXL 1.8 Å EC: 3.1.1.4 INHIBITION OF PHOSPHOLIPASE A2 (PLA2) BY (2-CARBAMOYLMETHYL- OCTAHYDRO-INDOL-7-YL)-ACETIC ACID (INDOLE): CRYSTAL STRUCTUC OMPLEX FORMED BETWEEN PLA2 FROM RUSSELL'S VIPER AND INDOLERE SOLUTION DABOIA RUSSELLII RUSSELLII PHOSPHOLIPASE A2 INDOLE DERIVATIVE INHIBITION HYDROLASE
Ref.: CRYSTAL STRUCTURE OF THE COMPLEX OF THE SECRETORY PHOSPHOLIPASE A2 FROM DABOIA RUSSELLI PULCHELLA WIT ENDOGENIC INDOLE DERIVATIVE, 2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL-ACE AT 1.8 A RESOLUTION. BIOCHIM.BIOPHYS.ACTA V.1752 177 200
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO3 B:301;
B:302;
Invalid;
Invalid;
none;
none;
submit data
60.009 C O3 C(=O)...
IDA A:501;
Valid;
none;
submit data
274.315 C15 H18 N2 O3 CCCc1...
SO4 B:401;
Invalid;
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 16 families.
1 2QVD Kd = 0.00000145 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 Ki = 7.4 nM OIN C17 H23 N O3 CN1[C@H]2C....
8 1FV0 Kd = 1.18 uM 9AR C17 H11 N O8 COc1c(ccc2....
9 1Q7A Kd = 0.064 uM 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 = 0.00000145 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 12 families.
1 2QVD Kd = 0.00000145 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 Ki = 7.4 nM OIN C17 H23 N O3 CN1[C@H]2C....
8 1FV0 Kd = 1.18 uM 9AR C17 H11 N O8 COc1c(ccc2....
9 1Q7A Kd = 0.064 uM 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 = 0.00000145 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 (84)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 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 3CYL - VIT C29 H50 O2 Cc1c(c2c(c....
7 6B81 - OCA C8 H16 O2 CCCCCCCC(=....
8 6DIK - GKP C22 H18 O12 c1c(cc(c(c....
9 6B80 - MYR C14 H28 O2 CCCCCCCCCC....
10 5VFJ Kd = 20 uM DHC C9 H8 O4 c1cc(c(cc1....
11 6B83 - 6NA C6 H12 O2 CCCCCC(=O)....
12 4YV5 Kd = 6.2 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
13 4YZ7 - 9AR C17 H11 N O8 COc1c(ccc2....
14 3QNL - ROA C18 H16 O8 c1cc(c(cc1....
15 1Y4L - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
16 1FDK - GLE C16 H32 F3 O6 P CCCCCCCCCC....
17 1MKV - GEL C20 H45 N O8 P2 CCCCCCCCOC....
18 2B96 - ANN C8 H8 O3 COc1ccc(cc....
19 5OW8 ic50 = 6.9 uM AYN C16 H11 F3 N2 O c1ccc2c(c1....
20 4UY1 ic50 = 20 uM TJM C10 H11 N3 O S Cc1cc(c(s1....
21 5OWC ic50 = 0.026 uM AYZ C19 H15 F3 N2 O4 c1cc(cc(c1....
22 5G3M ic50 = 24 uM 9JH C14 H13 N O c1ccc(cc1)....
23 2AZY - CHD C24 H40 O5 C[C@H](CCC....
24 1HN4 Kd = 0.15 mM MJI C22 H44 F3 O6 P CCCCCCCCCC....
25 2B01 - TUD C26 H45 N O6 S C[C@H](CCC....
26 1Y6O - MJI C22 H44 F3 O6 P CCCCCCCCCC....
27 2AZZ - TCH C26 H45 N O7 S C[C@H](CCC....
28 2B04 - CHO C26 H43 N O5 C[C@H](CCC....
29 2B00 - GCH C26 H43 N O6 C[C@H](CCC....
30 5P2P - DHG C20 H42 N O6 P CCCCCCCCCC....
31 3O4M - CAQ C6 H6 O2 c1ccc(c(c1....
32 2B03 - TUD C26 H45 N O6 S C[C@H](CCC....
33 1L8S - LPE C26 H57 N O6 P CCCCCCCCCC....
34 1FXF - MJI C22 H44 F3 O6 P CCCCCCCCCC....
35 1FX9 - MJI C22 H44 F3 O6 P CCCCCCCCCC....
36 3QLM Ki = 15.8 uM PLM C16 H32 O2 CCCCCCCCCC....
37 1POE - GEL C20 H45 N O8 P2 CCCCCCCCOC....
38 1DB4 - 8IN C21 H25 N2 O5 P Cc1c(c2cc(....
39 1KQU - BR4 C25 H33 N O3 c1ccc(cc1)....
40 5G3N ic50 = 0.012 uM X28 C23 H21 N O3 c1ccc(cc1)....
41 1KVO ic50 = 0.013 uM OAP C31 H37 N O3 S c1ccc(cc1)....
42 1J1A ic50 = 0.029 uM BHP C31 H37 N O4 c1ccc(cc1)....
43 6CE2 Kd = 0.5 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
44 2QVD Kd = 0.00000145 M BER C20 H18 N O4 COc1ccc2cc....
45 1ZWP - NIM C13 H12 N2 O5 S CS(=O)(=O)....
46 1OXL - IDA C15 H18 N2 O3 CCCc1cc2cc....
47 1TG4 - PHE LEU ALA TYR LYS n/a n/a
48 1SKG - VAL ALA PHE ARG SER n/a n/a
49 1JQ9 Kd = 3.57 nM PHE LEU SER TYR LYS n/a n/a
50 2ARM Ki = 7.4 nM OIN C17 H23 N O3 CN1[C@H]2C....
51 1FV0 Kd = 1.18 uM 9AR C17 H11 N O8 COc1c(ccc2....
52 1Q7A Kd = 0.064 uM OPB C19 H20 N2 O3 CCCC[C@H]1....
53 1TG1 - PHQ LEU VAL ARG TYR n/a n/a
54 1ZYX - LCF C23 H22 Cl N O2 CC1(Cc2c(c....
55 1TJK - PHE LEU SER THR LYS n/a n/a
56 1KPM Ki = 1.59 uM VIT C29 H50 O2 Cc1c(c2c(c....
57 1TP2 - TDA C13 H26 O2 CCCCCCCCCC....
58 1TDV - TYR TRP ALA ALA ALA ALA n/a n/a
59 1TJ9 - VAL ALA ARG SER n/a n/a
60 1JQ8 Ki = 1.01 uM LEU ALA ILE TYR SER n/a n/a
61 1SQZ - PHQ ILE ALA ARG SER n/a n/a
62 1TGM - AIN C9 H8 O4 CC(=O)Oc1c....
63 1ZR8 - AJM C18 H22 N2 O2 C[N@]1c2cc....
64 1TH6 - OIN C17 H23 N O3 CN1[C@H]2C....
65 1Y38 - G3P C3 H9 O6 P C([C@H](CO....
66 3H1X Kd = 0.00000145 M IMN C19 H16 Cl N O4 Cc1c(c2cc(....
67 1SXK - BHA C7 H7 N O3 c1cc(c(cc1....
68 1TK4 - ALA ILE ARG SER n/a n/a
69 1SV3 - ANN C8 H8 O3 COc1ccc(cc....
70 5WZW ic50 = 1.23 uM U8D C22 H27 N2 O5 P CCc1c(c2cc....
71 5WZU ic50 = 0.1 uM 7W3 C21 H17 F3 N2 O5 Cc1c(c2c(n....
72 5WZT ic50 = 0.22 uM 7W6 C20 H17 Br N2 O5 Cc1c(c2c(n....
73 5WZS ic50 = 0.28 uM 7W9 C24 H20 N2 O5 Cc1c(c2c(n....
74 5Y5E - 7W3 C21 H17 F3 N2 O5 Cc1c(c2c(n....
75 5WZV ic50 = 0.21 uM 7W0 C26 H22 N2 O5 Cc1c(c2c(n....
76 6G5J ic50 = 15 nM EM8 C20 H17 F3 N2 O4 C[C@H](CC(....
77 2QHD - DAO C12 H24 O2 CCCCCCCCCC....
78 3BJW - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
79 1S8G - DAO C12 H24 O2 CCCCCCCCCC....
80 1POB - GEL C20 H45 N O8 P2 CCCCCCCCOC....
81 1TD7 Kd = 43 uM NFL C13 H9 F3 N2 O2 c1cc(cc(c1....
82 1OXR Kd = 0.00000145 M AIN C9 H8 O4 CC(=O)Oc1c....
83 2WQ5 Kd = 180 uM MIY C23 H27 N3 O7 CN(C)c1ccc....
84 1MF4 Ki = 10.2 nM VAL ALA PHE ARG SER n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IDA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IDA 1 1
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: 162
This union binding pocket(no: 1) in the query (biounit: 1jq9.bio4) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 4LWU 20U None
2 3B6C SDN None
3 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG None
4 4TV1 36M None
5 1LNX URI None
6 4WG0 CHD None
7 5ME4 HP4 None
8 6CS8 F9Y None
9 4MGA 27L None
10 4G6I RS3 None
11 4V1F BQ1 None
12 2V57 PRL None
13 2EV1 OLA None
14 4I67 G G G RPC None
15 1ID0 ANP None
16 2BJ4 OHT None
17 3E70 GDP None
18 2CB8 MYA None
19 6BJO DUY None
20 5Z21 OXM None
21 5OM2 DXT None
22 1FX8 BOG 1.65289
23 4UYF 73B 1.65289
24 1DKU AP2 1.65289
25 1N8V BDD 1.78571
26 2Q4X HMH 2.47934
27 2PHX MAN MAN 2.47934
28 1Q8S MAN MMA 2.47934
29 1Q8Q MAN MMA 2.47934
30 1Q8V MAN MAN MAN 2.47934
31 1UKG MMA 2.47934
32 2OWZ CIT 2.47934
33 4F4S EFO 2.63158
34 6CB2 OLC 3.30579
35 4O08 PO6 3.30579
36 3W54 RNB 3.30579
37 3KP6 SAL 3.30579
38 1TL2 NDG 3.30579
39 1ZGS XMM 3.30579
40 1MT1 AG2 3.53982
41 3KIH GDL 4.12371
42 4IA6 EIC 4.13223
43 4DE3 DN8 4.13223
44 4IHL 1F5 4.13223
45 3X01 AMP 4.13223
46 3NIP 16D 4.13223
47 5CHR 4NC 4.13223
48 5OFW 9TW 4.13223
49 3SHZ 5CO 4.13223
50 2FDW D3G 4.13223
51 3EJ0 11X 4.13223
52 3MCT 3MC 4.13223
53 5Y02 HBX 4.6729
54 2VDY HCY 4.95868
55 2HZL PYR 4.95868
56 5N53 8NB 4.95868
57 3RMK BML 4.95868
58 3F8C HT1 4.95868
59 1NF8 BOG 4.95868
60 2WOR 2AN 5
61 2OZ5 7XY 5.40541
62 2ALG DAO 5.43478
63 3KIF GDL 5.66038
64 2QES ADE 5.78512
65 1J78 OLA 5.78512
66 3O01 DXC 5.78512
67 2PEL LAT 5.78512
68 1J1R ADE 5.78512
69 2PEL LBT 5.78512
70 1T0S BML 5.78512
71 4RW3 SHV 5.78512
72 1SBR VIB 5.78512
73 4OKD GLC GLC GLC 5.78512
74 5I8F ML1 5.78512
75 4OAR 2S0 5.78512
76 6MVU K4V 5.78512
77 5KBF CMP 5.78512
78 1IYB 5GP 5.78512
79 5KD8 TNR 5.78512
80 3I6B KDO 5.78512
81 6BR8 6OU 6.61157
82 3KU0 ADE 6.61157
83 6BR8 PGV 6.61157
84 4K90 MLA 6.61157
85 5T46 MGP 6.61157
86 1EJH M7G 6.61157
87 2VSS ACO 6.61157
88 3HQP OXL 6.61157
89 5BXV MGP 6.61157
90 2YOO K2B 6.61157
91 3GL0 HXX 6.61157
92 2JHP GUN 7.43802
93 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 7.43802
94 5NC9 8SZ 7.43802
95 1XMY ROL 7.43802
96 3OGN 3OG 7.43802
97 5N1P 8GK 7.43802
98 4OGN 2U5 7.61905
99 3KPE TM3 7.69231
100 5M36 9SZ 8.26446
101 2UW1 GVM 8.26446
102 2WH8 II2 8.26446
103 4HBM 0Y7 8.33333
104 2W5P CL8 8.72483
105 4MA7 P2Z 8.77193
106 6BVK EAV 9.09091
107 6BVM EBV 9.09091
108 6D5V FVY 9.09091
109 1MRH FMC 9.09091
110 6D5J FV4 9.09091
111 4MRP GSH 9.09091
112 6BVJ EAS 9.09091
113 6D59 FVJ 9.09091
114 6D5H FV7 9.09091
115 6D5E FVG 9.09091
116 6D5M FW4 9.09091
117 6BVL EBY 9.09091
118 6D5L FW7 9.09091
119 6D5G FVD 9.09091
120 6BVI EC4 9.09091
121 4URX FK1 9.09091
122 6D55 FWA 9.09091
123 3LM9 ADP 9.09091
124 4OAS 2SW 9.375
125 1RV1 IMZ 9.41177
126 1M2Z BOG 9.91736
127 1R6N 434 9.91736
128 1GEG GLC 9.91736
129 3EYK EYK 9.91736
130 2BCG GER 9.91736
131 2O1V ADP 9.91736
132 2YLD CMO 9.91736
133 2GBB CIT 9.91736
134 5EEH P9P 9.91736
135 3SQP 3J8 9.91736
136 1NHZ 486 9.91736
137 6MJF SAH 9.91736
138 1X9D SMD 9.91736
139 5N0O SAM 9.91736
140 1XVB 3BR 10.7438
141 4CS9 AMP 10.7438
142 5Z3I ADE 11.5702
143 5LWY OLB 11.5702
144 5XK9 GST 11.5702
145 5LX9 OLB 11.5702
146 5ZCO CHD 11.8644
147 2Q8G AZX 12.3967
148 5NDB 8TW 12.3967
149 3OF1 CMP 12.3967
150 3QPB URA 12.3967
151 3LE7 ADE 13.2231
152 2HJR CIT 13.2231
153 5OCQ CIT 14.0496
154 1SDW IYT 14.0496
155 4EKQ NPO 14.0496
156 2GWH PCI 16.5289
157 2AK3 AMP 21.4876
158 4MNS 2AX 22.314
159 1HBK MYR 23.5955
160 5MWE TCE 25.7143
161 4OGQ 7PH 32.3529
162 4OGQ SQD 32.3529
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