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Receptor
PDB id Resolution Class Description Source Keywords
1LF2 1.8 Å EC: 3.4.23.39 CRYSTAL STRUCTURE OF PLASMEPSIN II FROM P FALCIPARUM IN COMPLEX WITH INHIBITOR RS370 PLASMODIUM FALCIPARUM PLASMEPSIN PLASMODIUM FALCIPARUM ASPARTIC PROTEASE HYDROLASE
Ref.: STRUCTURES OF SER205 MUTANT PLASMEPSIN II FROM PLASMODIUM FALCIPARUM AT 1.8 A IN COMPLEX WITH THE INHIBITORS RS367 AND RS370. ACTA CRYSTALLOGR.,SECT.D V. 58 2001 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
R37 A:330;
Valid;
none;
submit data
531.686 C32 H41 N3 O4 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5YIC 1.9 Å EC: 3.4.23.39 CRYSTAL STRUCTURE OF KNI-10333 BOUND PLASMEPSIN II (PMII) FR PLASMODIUM FALCIPARUM PLASMODIUM FALCIPARUM PLASMEPSIN PLASMEPSIN II KNI-10333 ASPARTIC PROTEASE PLAFALCIPARUM DRUG DEVELOPMENT INHIBITOR HYDROLASE
Ref.: DECIPHERING THE MECHANISM OF POTENT PEPTIDOMIMETIC INHIBITORS TARGETING PLASMEPSINS - BIOCHEMICAL AND STRUCTURAL INSIGHTS FEBS J. 2018
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1M43 - IVA VAL VAL STA ALA STA n/a n/a
2 4Y6M - 48Q C39 H52 N4 O4 CCCN(CCC)C....
3 5YIE Ki = 5.6 nM 8VF C39 H51 N5 O6 S CCN(CCN)c1....
4 5YID Ki = 4 nM K95 C37 H44 N4 O6 S2 CC1([C@H](....
5 2IGX - A1T C41 H49 N5 O2 CCCCCc1ccc....
6 5YIC Ki = 1.3 nM 8VO C37 H45 N5 O6 S2 CC1([C@H](....
7 4CKU ic50 = 0.15 uM P2F C38 H52 N4 O6 S CCCN(CCC)C....
8 1XDH - IVA VAL VAL STA ALA STA n/a n/a
9 1LF2 - R37 C32 H41 N3 O4 Cc1cccc(c1....
10 5YIB Ki = 3.3 nM 8VC C40 H53 N5 O6 S Cc1cc(cc(c....
11 1LEE - R36 C32 H41 N3 O4 Cc1cccc(c1....
12 5YIA Ki = 3 nM 8V9 C37 H44 N4 O7 S2 CC1([C@H](....
13 1XE5 - 5FE C29 H47 F6 N5 O9 C[C@@H](C(....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1M43 - IVA VAL VAL STA ALA STA n/a n/a
2 4Y6M - 48Q C39 H52 N4 O4 CCCN(CCC)C....
3 5YIE Ki = 5.6 nM 8VF C39 H51 N5 O6 S CCN(CCN)c1....
4 5YID Ki = 4 nM K95 C37 H44 N4 O6 S2 CC1([C@H](....
5 2IGX - A1T C41 H49 N5 O2 CCCCCc1ccc....
6 5YIC Ki = 1.3 nM 8VO C37 H45 N5 O6 S2 CC1([C@H](....
7 4CKU ic50 = 0.15 uM P2F C38 H52 N4 O6 S CCCN(CCC)C....
8 1XDH - IVA VAL VAL STA ALA STA n/a n/a
9 1LF2 - R37 C32 H41 N3 O4 Cc1cccc(c1....
10 5YIB Ki = 3.3 nM 8VC C40 H53 N5 O6 S Cc1cc(cc(c....
11 1LEE - R36 C32 H41 N3 O4 Cc1cccc(c1....
12 5YIA Ki = 3 nM 8V9 C37 H44 N4 O7 S2 CC1([C@H](....
13 1XE5 - 5FE C29 H47 F6 N5 O9 C[C@@H](C(....
14 1QS8 - IVA VAL VAL STA ALA STA n/a n/a
15 2BJU ic50 = 34 nM IH4 C37 H44 N4 O3 CCCCCc1ccc....
16 3QVI - K95 C37 H44 N4 O6 S2 CC1([C@H](....
50% Homology Family (159)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1E81 - M91 C34 H49 N5 O6 S CSC[C@@H](....
2 4ZEA - IMI C10 H17 N3 O2 S C1[C@H]2[C....
3 3ER3 Ki = 81 nM 0EL C51 H78 N8 O9 NULL
4 4Y4D - CFF C8 H10 N4 O2 Cn1cnc2c1C....
5 5LWT - 7B3 C10 H13 N3 O Cc1c2cnnc(....
6 1EPM - THR PHE GLN ALA PSA LEU ARG GLU n/a n/a
7 1EED Ki = 16.2 uM 0EO C34 H55 N3 O8 CC(C)C[C@@....
8 3PMY - 41L C15 H13 N3 O c1ccc(cc1)....
9 1OEX - BOC HIS PRO PHE ALA LOV ILE HIS n/a n/a
10 4ER4 Ki = 160 nM PRO HIS PRO PHE HIS LAV ILE HIS LYS n/a n/a
11 4LBT Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
12 3PWW - ROC C38 H50 N6 O5 CC(C)(C)NC....
13 4Y38 Kd = 4 mM 0A9 C10 H13 N O2 COC(=O)[C@....
14 2JJJ - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
15 1GVV - 0GM C51 H61 N5 O6 CC(C)C[C@H....
16 3PMU - F7L C14 H20 F N O2 c1ccc(c(c1....
17 5OJE ic50 = 12.9 uM VSK C22 H27 N3 O Cc1cc(c(c(....
18 1GVT - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
19 1EPR - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
20 5MB5 - 46P C8 H10 N4 S Cc1c(sc(n1....
21 5MB7 - 4AV C8 H9 Cl N2 O2 CNCc1cc(cc....
22 4Y4G - GGB C5 H12 N4 O3 [H]/N=C(N)....
23 3ER5 Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
24 3URL - HIS SER LEU PHE HIS PUK THR PRO n/a n/a
25 3PCZ - BAM C7 H9 N2 c1ccc(cc1)....
26 2V00 Kd = 0.22 mM V15 C12 H13 N3 O c1ccc(cc1)....
27 5LWR - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
28 3PLL - F06 C8 H9 Cl N2 S [H]/N=C(N)....
29 4ER2 Ki = 0.5 nM IVA VAL VAL STA ALA STA n/a n/a
30 4LP9 ic50 = 0.62 uM SER LEU PHE HIS 22G THR PRO n/a n/a
31 3PRS - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
32 1ENT Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
33 1E80 - 0GQ C41 H64 N10 O6 CC[C@H](C)....
34 5LWS - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
35 3PBD - F05 C8 H8 N2 c1ccc2c(c1....
36 1OD1 - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
37 3WZ6 Ki = 1.1 uM IXZ C27 H25 N3 O2 S c1ccc(cc1)....
38 5ER1 Ki = 960 nM 0HT C28 H48 N4 O5 CC[C@H](C)....
39 1OEW - SER THR n/a n/a
40 1EPQ Ki = 6.5 nM 0QF C31 H52 N4 O7 S2 CCS[C@@H](....
41 5MB3 - 5GL C13 H20 N2 O S CCCN1C2=C(....
42 2JJI - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
43 3PCW - FBF C8 H7 F3 N2 [H]/N=C(/c....
44 3PGI - F41 C14 H18 N2 O3 c1cc2c(cc1....
45 4Y3J Kd = 6.8 mM HIC C7 H11 N3 O2 Cn1cc(nc1)....
46 1GVW Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
47 5ER2 Ki = 0.27 uM 0EK C50 H77 N9 O9 NULL
48 1EPP Ki = 69 nM 1Z1 C32 H57 N7 O6 S2 CC[C@H](C)....
49 2ER7 ic50 = 0.7 nM BOC HIS PRO PHE HIS LOV ILE HIS n/a n/a
50 4KUP Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
51 3WZ7 Ki = 1.8 uM IXY C28 H30 N4 O2 S c1ccc(cc1)....
52 1EPO Ki = 11 nM 2Z3 C32 H49 F2 N5 O7 NULL
53 1ER8 - DHI PRO PHE HIS LEU LEU VAL TYR n/a n/a
54 3WZ8 Ki = 1.5 uM IXV C27 H25 N3 O2 S c1ccc(cc1)....
55 3PI0 - F91 C14 H14 N2 O2 c1cc2c(cc1....
56 1GVU Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
57 1EPL - PRO LEU GLU PSA ARG LEU n/a n/a
58 4Y3Y Kd = 4.5 mM DCL C6 H15 N O CC(C)C[C@@....
59 1E5O - 3AI C23 H38 N4 O4 S CC[C@H](C)....
60 3PLD - F90 C8 H9 Cl N2 S [H]/N=C(N)....
61 5MB0 Kd = 1.4 mM F91 C14 H14 N2 O2 c1cc2c(cc1....
62 2ER6 Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
63 3URI - PRO HIS LEU SER PHE MET ALA HIS n/a n/a
64 4LHH Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
65 4Y48 - GLY PRO n/a n/a
66 1E82 - M90 C34 H49 N5 O6 S CSC[C@@H](....
67 1EPN - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
68 2ER9 Ki = 40 nM BOC HIS PRO PHE HIS STA LEU PHE n/a n/a
69 4Y4J Kd = 3.4 mM LNR C8 H11 N O3 c1cc(c(cc1....
70 1GVX Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
71 3PM4 - F5N C15 H13 N3 O c1ccc(cc1)....
72 3PB5 - F63 C11 H12 N2 O2 CNCc1ccc(o....
73 4ZE6 Kd = 3.3 mM 011 C7 H15 N O2 C(CCCN)CCC....
74 3PBZ - F02 C11 H17 N3 O CCN(CC)c1c....
75 4ER1 Ki = 0.24 uM 0ZP C51 H68 N5 O4 CC[C@H](C)....
76 3OWN Ki = 34 nM 3OX C37 H48 N4 O7 S CC(C)CNC(=....
77 2G21 - L1B C19 H24 N5 O CCc1c(c(nc....
78 4RYC ic50 = 0.08 uM 3ZK C27 H39 N3 O6 S Cc1ccc(cc1....
79 3D91 Kd = 131 pM REM C33 H50 N4 O6 S CC(C)(C)S(....
80 1BIL ic50 = 0.5 nM 0IU C34 H53 N5 O5 S NULL
81 3KM4 ic50 = 1.3 nM 22X C28 H45 Cl N4 O3 CC(=O)NCCC....
82 2G24 - 7IG C19 H19 F2 N5 CCc1c(c(nc....
83 2IL2 Kd = 79 nM LIX C32 H38 N6 O5 S CCc1c(c(nc....
84 5SY3 ic50 = 43 uM 74Z C15 H15 N3 O S c1cc(oc1)C....
85 4Q1N ic50 = 0.2 nM 2Y9 C26 H42 N4 O4 CCOC[C@@H]....
86 2I4Q ic50 = 0.007 uM UA4 C25 H27 F2 N5 O3 CCc1c(c(nc....
87 2BKS ic50 = 37 nM PZ1 C34 H41 N3 O6 COc1ccccc1....
88 4S1G Ki = 0.6 nM 43T C24 H29 F N4 O2 C[C@@H](c1....
89 4XX3 Ki = 56 nM 70X C23 H28 N4 O2 [H]/N=C1/N....
90 2G1S - 4IG C24 H25 F2 N5 O3 CCc1c(c(nc....
91 2G20 - L1A C33 H50 N6 O7 S2 CC(C)C[C@@....
92 5SXN ic50 = 11 uM 74U C19 H15 N3 O c1ccc(cc1)....
93 3G70 ic50 = 0.29 nM A5T C33 H32 Cl3 F2 N3 O2 c1cc(c(c(c....
94 2G1Y - 5IG C20 H27 N5 O3 CCc1c(c(nc....
95 2G1R - 3IG C20 H26 N6 O3 CCc1c(c(nc....
96 4GJC ic50 = 0.09 uM 0MJ C27 H29 N3 O4 S Cc1ccc(cc1....
97 4GJ8 - 0LW C20 H23 N O S c1ccc2c(c1....
98 5SY2 ic50 = 11 uM 74V C18 H25 N5 O2 CCN([C@H]1....
99 5KOS ic50 = 0.79 nM 6VS C27 H46 N6 O4 CC(C)CN([C....
100 3G72 ic50 = 0.29 nM A6T C33 H32 Cl3 F2 N3 O2 c1cc(c(c(c....
101 3G6Z ic50 = 0.2 nM A7T C35 H39 Cl2 N3 O3 Cc1cccc(c1....
102 3GW5 ic50 = 0.47 nM 72X C28 H46 Cl N3 O3 CNC[C@H](C....
103 3SFC ic50 = 0.003 uM S53 C32 H29 F N4 O2 Cc1ccc(cc1....
104 2IKO Kd = 3571 nM 7IG C19 H19 F2 N5 CCc1c(c(nc....
105 3K1W - BFX C31 H31 Br Cl F N2 O2 c1ccc(c(c1....
106 4XX4 Ki = 44 nM 70Y C25 H30 N4 O2 [H]/N=C1/N....
107 2FS4 ic50 = 37 nM PZ1 C34 H41 N3 O6 COc1ccccc1....
108 2BKT ic50 = 23 nM RPF C31 H37 N3 O5 COc1ccccc1....
109 4GJ5 - 0LR C22 H23 N O c1ccc(cc1)....
110 2G22 - 6IG C27 H35 N5 O CCc1c(c(nc....
111 1RNE ic50 = 2 nM C60 C39 H63 N5 O6 S CCCCNC(=O)....
112 2G26 - 3LG C32 H35 N3 O7 COc1ccccc1....
113 4Y6M - 48Q C39 H52 N4 O4 CCCN(CCC)C....
114 5YIE Ki = 5.6 nM 8VF C39 H51 N5 O6 S CCN(CCN)c1....
115 5YID Ki = 4 nM K95 C37 H44 N4 O6 S2 CC1([C@H](....
116 2IGX - A1T C41 H49 N5 O2 CCCCCc1ccc....
117 5YIC Ki = 1.3 nM 8VO C37 H45 N5 O6 S2 CC1([C@H](....
118 4CKU ic50 = 0.15 uM P2F C38 H52 N4 O6 S CCCN(CCC)C....
119 1XDH - IVA VAL VAL STA ALA STA n/a n/a
120 1LF2 - R37 C32 H41 N3 O4 Cc1cccc(c1....
121 5YIB Ki = 3.3 nM 8VC C40 H53 N5 O6 S Cc1cc(cc(c....
122 1LEE - R36 C32 H41 N3 O4 Cc1cccc(c1....
123 5YIA Ki = 3 nM 8V9 C37 H44 N4 O7 S2 CC1([C@H](....
124 1XE5 - 5FE C29 H47 F6 N5 O9 C[C@@H](C(....
125 1PPM Ki = 1600 nM 0P1 C29 H40 N3 O9 P C[C@@H](C(....
126 2WED Ki = 0.8 uM PP6 C29 H32 N2 O7 P CC(C)[C@H]....
127 1APU Ki = 1.6 nM IVA VAL VAL STA EHN n/a n/a
128 2WEC Ki = 110 uM PP5 C28 H32 N2 O7 P CC(C)[C@@H....
129 1APW Ki = 10 nM IVA VAL VAL DFI NME n/a n/a
130 1PPL Ki = 2.8 nM 1Z7 C30 H50 N3 O8 P CC(C)C[C@H....
131 2WEB Ki = 7.6 uM PP4 C28 H32 N2 O7 P CC(C)[C@@H....
132 2WEA - PP6 C29 H32 N2 O7 P CC(C)[C@H]....
133 1BXO Ki = 0.1 nM PP7 C30 H47 N4 O9 P CC(C)C[C@@....
134 1APT - IVA VAL VAL LTA n/a n/a
135 1PPK Ki = 22 nM IVV C24 H46 N3 O7 P CCOC(=O)C[....
136 1BXQ Ki = 42 nM PP8 C29 H47 N4 O9 P CC(C)C[C@H....
137 1APV Ki = 1 nM IVA VAL VAL DFO NME n/a n/a
138 1SMR - PIV HIS PRO PHE HIS LPL TYR TYR SER n/a n/a
139 1QRP - HH0 C36 H60 N5 O10 P C[C@@H](C(....
140 1PSO - IVA VAL VAL STA ALA STA n/a n/a
141 2QZX ic50 = 6 nM IVA VAL VAL STA ALA STA n/a n/a
142 2JXR Ki = 90 nM 2Z3 C32 H49 F2 N5 O7 NULL
143 1FQ5 Ki = 4 nM 0GM C51 H61 N5 O6 CC(C)C[C@H....
144 1QS8 - IVA VAL VAL STA ALA STA n/a n/a
145 1ZAP Ki = 0.17 nM A70 C42 H70 N6 O5 CCCC[C@@H]....
146 1IZE - IVA VAL VAL STA ALA STA n/a n/a
147 1WKR - IVA VAL VAL STA ALA STA n/a n/a
148 5N7Q - IVA VAL VAL STA ALA STA n/a n/a
149 5N70 Kd ~ 3 nM ALA PHE ARG ILE PRO LEU THR ARG n/a n/a
150 3EMY - IVA VAL VAL STA ALA STA n/a n/a
151 2H6T Ki = 60 nM IVA VAL VAL STA ALA STA n/a n/a
152 3FV3 Kd = 0.3 nM IVA VAL VAL STA ALA STA n/a n/a
153 5HCT ic50 = 0.054 uM 61P C30 H30 N8 O2 c1ccc2c(c1....
154 3QVI - K95 C37 H44 N4 O6 S2 CC1([C@H](....
155 3APR - DHI PRO PHE HIS PUK VAL TYR n/a n/a
156 6APR Ki < 17 nM IVA VAL VAL STA ALA STA n/a n/a
157 5APR Ki < 17 nM HIS PRO PHE CYS STA LEU PHE DHL n/a n/a
158 4APR Ki = 200 nM IVA HIS PRO PHE HIS STA LEU PHE n/a n/a
159 1CZI - PRO PHI SMC NOR n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: R37; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 R37 1 1
2 R36 0.820225 1
3 AB1 0.495726 0.704225
4 190 0.439655 0.626667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5YIC; Ligand: 8VO; Similar sites found with APoc: 95
This union binding pocket(no: 1) in the query (biounit: 5yic.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4L77 CNL 1.52439
2 4I9B 1KA 1.52439
3 3WXL ADP 2.13415
4 4IPN 1FT 2.13415
5 4AVB CMP 2.13415
6 3UDG TMP 2.32558
7 2IYG FMN 2.41935
8 5O2J 2PO 2.5641
9 1N13 AG2 2.65487
10 2QQC AG2 2.67857
11 5JVB 2PO 2.85714
12 5O2N FLC 3.04878
13 5Z5I XYP 3.04878
14 4UHL VFV 3.04878
15 6CI9 F3V 3.0888
16 1NXJ GLV 3.27869
17 5WS9 OXL 3.35366
18 3OUM TOF 3.44828
19 5NLD LBT 3.59712
20 1O8B ABF 3.65297
21 1W0O SIA 3.65854
22 5T7I LAT NAG GAL 3.87097
23 4PIV 2W4 3.96341
24 5TEF GTG 3.96341
25 4LEB THR THR THR THR THR THR THR 4
26 4XBA GMP 4
27 5C8W PCG 4.1958
28 1C1L GAL BGC 4.37956
29 5NBP BGC BGC BGC 4.41176
30 5HGZ MLA 4.52675
31 1RZM E4P 4.57317
32 4FMJ SIA GAL 4.84429
33 4FMJ SIA 4.84429
34 4WOE 3S5 4.87805
35 3FSM 2NC 4.92611
36 3SAO NKN 5
37 6C8X BVR 5.05051
38 2P3B 3TL 5.05051
39 3NWQ 2NC 5.05051
40 2P3C 3TL 5.05051
41 5ME4 HP4 5.10949
42 5GLT BGC GAL NAG GAL 5.28169
43 1C96 FLC 5.4878
44 2W68 SIA GAL BGC 5.64103
45 1BAI 0Q4 5.64516
46 5H9Q TD2 5.80645
47 4AKB GAL 6.01504
48 3S43 478 6.06061
49 2O4N TPV 6.06061
50 1S9D AFB 6.09756
51 1Y7P RIP 6.27803
52 3KA2 2NC 6.40394
53 3ZXE PGZ 6.76692
54 1JAC AMG 6.76692
55 1M26 GAL A2G 6.76692
56 4Q5M ROC 6.89655
57 4WVW SLT 6.94444
58 2J9L ATP 7.02703
59 2AZC 3TL 7.07071
60 6FIV 3TL 7.9646
61 3GGU 017 8.08081
62 3EW2 BTN 8.14815
63 3HQP OXL 8.23171
64 1TOQ AMG 8.27068
65 3SM2 478 8.33333
66 2CZL TLA 8.45588
67 1NX4 AKG 8.79121
68 6A56 LAT 9.14634
69 2II3 CAO 9.16031
70 3T3C 017 10.101
71 3MWS 017 10.101
72 1ULE GLA GAL NAG 10.6667
73 1IS3 LAT 11.8519
74 5T2Z 017 12.1212
75 2FXD DR7 13.1313
76 1GUI BGC BGC BGC BGC BGC BGC 13.5484
77 3WSJ MK1 13.7931
78 4ZL4 4PK 14.0244
79 4L1A AB1 14.1414
80 3U7S 017 14.1414
81 4NJS G08 14.1414
82 4M8X KGQ 14.1414
83 3OCP CMP 15.1079
84 4TR1 GSH 15.2174
85 2YIP YIO 18.8406
86 1FMB HYB 21.1538
87 4YHQ G10 24.2424
88 1IDA 0PO 33.3333
89 1SIV PSI 35.3535
90 1J71 THR ILE THR SER 42.0732
91 6EJ2 B7E 43.2927
92 4GID 0GH 43.2927
93 3ZKI WZV 44.8171
94 3ZLQ 6T9 44.8171
95 3ZKN WZV 45.7317
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