Receptor
PDB id Resolution Class Description Source Keywords
2BJU 1.56 Å EC: 3.4.23.39 PLASMEPSIN II COMPLEXED WITH A HIGHLY ACTIVE ACHIRAL INHIBITOR PLASMODIUM FALCIPARUM PLASMEPSIN ASPARTIC PROTEINASE DRUG DESIGN MALARIA ASPARTYL PROTEASE GLYCOPROTEIN HYDROLASE SIGNAL ZYMOGEN
Ref.: X-RAY STRUCTURE OF PLASMEPSIN II COMPLEXED WITH A POTENT ACHIRAL INHIBITOR. J.BIOL.CHEM. V. 280 23837 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IH4 A:1330;
A:1331;
Valid;
Valid;
none;
none;
ic50 = 34 nM
592.77 C37 H44 N4 O3 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BJU 1.56 Å EC: 3.4.23.39 PLASMEPSIN II COMPLEXED WITH A HIGHLY ACTIVE ACHIRAL INHIBITOR PLASMODIUM FALCIPARUM PLASMEPSIN ASPARTIC PROTEINASE DRUG DESIGN MALARIA ASPARTYL PROTEASE GLYCOPROTEIN HYDROLASE SIGNAL ZYMOGEN
Ref.: X-RAY STRUCTURE OF PLASMEPSIN II COMPLEXED WITH A POTENT ACHIRAL INHIBITOR. J.BIOL.CHEM. V. 280 23837 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2BJU ic50 = 34 nM IH4 C37 H44 N4 O3 CCCCCc1ccc....
70% Homology Family (11)
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 2IGX - A1T C41 H49 N5 O2 CCCCCc1ccc....
4 4CKU ic50 = 0.15 uM P2F C38 H52 N4 O6 S CCCN(CCC)C....
5 1XDH - IVA VAL VAL STA ALA STA n/a n/a
6 1LF2 - R37 C32 H41 N3 O4 Cc1cccc(c1....
7 1LEE - R36 C32 H41 N3 O4 Cc1cccc(c1....
8 1XE5 - 5FE C29 H47 F6 N5 O9 C[C@@H](C(....
9 1QS8 - IVA VAL VAL STA ALA STA n/a n/a
10 2BJU ic50 = 34 nM IH4 C37 H44 N4 O3 CCCCCc1ccc....
11 3QVI - K95 C37 H44 N4 O6 S2 CC1([C@H](....
50% Homology Family (144)
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 1GVT - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
18 1EPR - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
19 4Y4G - GGB C5 H12 N4 O3 [H]/N=C(N)....
20 3ER5 Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
21 3URL - HIS SER LEU PHE HIS PUK THR PRO n/a n/a
22 3PCZ - BAM C7 H9 N2 c1ccc(cc1)....
23 2V00 Kd = 0.22 mM V15 C12 H13 N3 O c1ccc(cc1)....
24 5LWR - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
25 3PLL - F06 C8 H9 Cl N2 S [H]/N=C(N)....
26 4ER2 Ki = 0.5 nM IVA VAL VAL STA ALA STA n/a n/a
27 4LP9 ic50 = 0.62 uM SER LEU PHE HIS 22G THR PRO n/a n/a
28 3PRS - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
29 1ENT Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
30 1E80 - 0GQ C41 H64 N10 O6 CC[C@H](C)....
31 5LWS - 7B2 C27 H29 Cl N9 O Cc1c2cnn3c....
32 3PBD - F05 C8 H8 N2 c1ccc2c(c1....
33 1OD1 - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
34 3WZ6 Ki = 1.1 uM IXZ C27 H25 N3 O2 S c1ccc(cc1)....
35 5ER1 Ki = 960 nM 0HT C28 H48 N4 O5 CC[C@H](C)....
36 1OEW - SER THR n/a n/a
37 1EPQ Ki = 6.5 nM 0QF C31 H52 N4 O7 S2 CCS[C@@H](....
38 2JJI - 0QS C36 H56 F2 N7 O8 S CC(C)(C)S(....
39 3PCW - FBF C8 H7 F3 N2 [H]/N=C(/c....
40 3PGI - F41 C14 H18 N2 O3 c1cc2c(cc1....
41 4Y3J Kd = 6.8 mM HIC C7 H11 N3 O2 Cn1cc(nc1)....
42 1GVW Ki = 110 nM 0EM C32 H52 N6 O7 P NULL
43 5ER2 Ki = 0.27 uM 0EK C50 H77 N9 O9 NULL
44 1EPP Ki = 69 nM 1Z1 C32 H57 N7 O6 S2 CC[C@H](C)....
45 2ER7 ic50 = 0.7 nM BOC HIS PRO PHE HIS LOV ILE HIS n/a n/a
46 4KUP Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
47 3WZ7 Ki = 1.8 uM IXY C28 H30 N4 O2 S c1ccc(cc1)....
48 1EPO Ki = 11 nM 2Z3 C32 H49 F2 N5 O7 NULL
49 1ER8 - DHI PRO PHE HIS LEU LEU VAL TYR n/a n/a
50 3WZ8 Ki = 1.5 uM IXV C27 H25 N3 O2 S c1ccc(cc1)....
51 3PI0 - F91 C14 H14 N2 O2 c1cc2c(cc1....
52 1GVU Ki = 1 nM PRO HIS PRO PHE HIS STA VAL ILE HIS LYS n/a n/a
53 1EPL - PRO LEU GLU PSA ARG LEU n/a n/a
54 4Y3Y Kd = 4.5 mM DCL C6 H15 N O CC(C)C[C@@....
55 1E5O - 3AI C23 H38 N4 O4 S CC[C@H](C)....
56 3PLD - F90 C8 H9 Cl N2 S [H]/N=C(N)....
57 2ER6 Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
58 3URI - PRO HIS LEU SER PHE MET ALA HIS n/a n/a
59 4LHH Ki = 6 uM 1TZ C21 H24 N4 O Cc1cc(c(c(....
60 4Y48 - GLY PRO n/a n/a
61 1E82 - M90 C34 H49 N5 O6 S CSC[C@@H](....
62 1EPN - 2ZS C31 H48 N4 O7 S CC(C)OC(=O....
63 2ER9 Ki = 40 nM BOC HIS PRO PHE HIS STA LEU PHE n/a n/a
64 4Y4J Kd = 3.4 mM LNR C8 H11 N O3 c1cc(c(cc1....
65 1GVX Ki = 60 nM PRO THR GLU PUK ARG GLU n/a n/a
66 3PM4 - F5N C15 H13 N3 O c1ccc(cc1)....
67 3PB5 - F63 C11 H12 N2 O2 CNCc1ccc(o....
68 4ZE6 Kd = 3.3 mM 011 C7 H15 N O2 C(CCCN)CCC....
69 3PBZ - F02 C11 H17 N3 O CCN(CC)c1c....
70 4ER1 Ki = 0.24 uM 0ZP C51 H68 N5 O4 CC[C@H](C)....
71 3OWN Ki = 34 nM 3OX C37 H48 N4 O7 S CC(C)CNC(=....
72 2G21 - L1B C19 H24 N5 O CCc1c(c(nc....
73 4RYC ic50 = 0.08 uM 3ZK C27 H39 N3 O6 S Cc1ccc(cc1....
74 3D91 Kd = 131 pM REM C33 H50 N4 O6 S CC(C)(C)S(....
75 1BIL ic50 = 0.5 nM 0IU C34 H53 N5 O5 S NULL
76 3KM4 ic50 = 1.3 nM 22X C28 H45 Cl N4 O3 CC(=O)NCCC....
77 2G24 - 7IG C19 H19 F2 N5 CCc1c(c(nc....
78 2IL2 Kd = 79 nM LIX C32 H38 N6 O5 S CCc1c(c(nc....
79 5SY3 ic50 = 43 uM 74Z C15 H15 N3 O S c1cc(oc1)C....
80 4Q1N ic50 = 0.2 nM 2Y9 C26 H42 N4 O4 CCOC[C@@H]....
81 2I4Q ic50 = 0.007 uM UA4 C25 H27 F2 N5 O3 CCc1c(c(nc....
82 2BKS ic50 = 37 nM PZ1 C34 H41 N3 O6 COc1ccccc1....
83 4S1G Ki = 0.6 nM 43T C24 H29 F N4 O2 C[C@@H](c1....
84 4XX3 Ki = 56 nM 70X C23 H28 N4 O2 [H]/N=C1/N....
85 2G1S - 4IG C24 H25 F2 N5 O3 CCc1c(c(nc....
86 2G20 - L1A C33 H50 N6 O7 S2 CC(C)C[C@@....
87 5SXN ic50 = 11 uM 74U C19 H15 N3 O c1ccc(cc1)....
88 3G70 ic50 = 0.29 nM A5T C33 H32 Cl3 F2 N3 O2 c1cc(c(c(c....
89 2G1Y - 5IG C20 H27 N5 O3 CCc1c(c(nc....
90 2G1R - 3IG C20 H26 N6 O3 CCc1c(c(nc....
91 4GJC ic50 = 0.09 uM 0MJ C27 H29 N3 O4 S Cc1ccc(cc1....
92 5SY2 ic50 = 11 uM 74V C18 H25 N5 O2 CCN([C@H]1....
93 5KOS ic50 = 0.79 nM 6VS C27 H46 N6 O4 CC(C)CN([C....
94 3G72 ic50 = 0.29 nM A6T C33 H32 Cl3 F2 N3 O2 c1cc(c(c(c....
95 3G6Z ic50 = 0.2 nM A7T C35 H39 Cl2 N3 O3 Cc1cccc(c1....
96 3GW5 ic50 = 0.47 nM 72X C28 H46 Cl N3 O3 CNC[C@H](C....
97 3SFC ic50 = 0.003 uM S53 C32 H29 F N4 O2 Cc1ccc(cc1....
98 2IKO Kd = 3571 nM 7IG C19 H19 F2 N5 CCc1c(c(nc....
99 3K1W - BFX C31 H31 Br Cl F N2 O2 c1ccc(c(c1....
100 4XX4 Ki = 44 nM 70Y C25 H30 N4 O2 [H]/N=C1/N....
101 2FS4 ic50 = 37 nM PZ1 C34 H41 N3 O6 COc1ccccc1....
102 2BKT ic50 = 23 nM RPF C31 H37 N3 O5 COc1ccccc1....
103 4GJ5 - 0LR C22 H23 N O c1ccc(cc1)....
104 2G22 - 6IG C27 H35 N5 O CCc1c(c(nc....
105 1RNE ic50 = 2 nM C60 C39 H63 N5 O6 S CCCCNC(=O)....
106 2G26 - 3LG C32 H35 N3 O7 COc1ccccc1....
107 4Y6M - 48Q C39 H52 N4 O4 CCCN(CCC)C....
108 2IGX - A1T C41 H49 N5 O2 CCCCCc1ccc....
109 4CKU ic50 = 0.15 uM P2F C38 H52 N4 O6 S CCCN(CCC)C....
110 1XDH - IVA VAL VAL STA ALA STA n/a n/a
111 1LF2 - R37 C32 H41 N3 O4 Cc1cccc(c1....
112 1LEE - R36 C32 H41 N3 O4 Cc1cccc(c1....
113 1XE5 - 5FE C29 H47 F6 N5 O9 C[C@@H](C(....
114 1PPM Ki = 1600 nM 0P1 C29 H40 N3 O9 P C[C@@H](C(....
115 2WED Ki = 0.8 uM PP6 C29 H32 N2 O7 P CC(C)[C@H]....
116 1APU Ki = 1.6 nM IVA VAL VAL STA EHN n/a n/a
117 2WEC Ki = 110 uM PP5 C28 H32 N2 O7 P CC(C)[C@@H....
118 1APW Ki = 10 nM IVA VAL VAL DFI NME n/a n/a
119 1PPL Ki = 2.8 nM 1Z7 C30 H50 N3 O8 P CC(C)C[C@H....
120 2WEB Ki = 7.6 uM PP4 C28 H32 N2 O7 P CC(C)[C@@H....
121 2WEA - PP6 C29 H32 N2 O7 P CC(C)[C@H]....
122 1BXO Ki = 0.1 nM PP7 C30 H47 N4 O9 P CC(C)C[C@@....
123 1APT - IVA VAL VAL LTA n/a n/a
124 1PPK Ki = 22 nM IVV C24 H46 N3 O7 P CCOC(=O)C[....
125 1BXQ Ki = 42 nM PP8 C29 H47 N4 O9 P CC(C)C[C@H....
126 1APV Ki = 1 nM IVA VAL VAL DFO NME n/a n/a
127 1SMR - PIV HIS PRO PHE HIS LPL TYR TYR SER n/a n/a
128 1QRP - HH0 C36 H60 N5 O10 P C[C@@H](C(....
129 1PSO - IVA VAL VAL STA ALA STA n/a n/a
130 2JXR Ki = 90 nM 2Z3 C32 H49 F2 N5 O7 NULL
131 1FQ5 Ki = 4 nM 0GM C51 H61 N5 O6 CC(C)C[C@H....
132 1QS8 - IVA VAL VAL STA ALA STA n/a n/a
133 1ZAP Ki = 0.17 nM A70 C42 H70 N6 O5 CCCC[C@@H]....
134 2BJU ic50 = 34 nM IH4 C37 H44 N4 O3 CCCCCc1ccc....
135 1IZE - IVA VAL VAL STA ALA STA n/a n/a
136 1WKR - IVA VAL VAL STA ALA STA n/a n/a
137 3EMY - IVA VAL VAL STA ALA STA n/a n/a
138 5HCT ic50 = 0.054 uM 61P C30 H30 N8 O2 c1ccc2c(c1....
139 3QVI - K95 C37 H44 N4 O6 S2 CC1([C@H](....
140 3APR - DHI PRO PHE HIS PUK VAL TYR n/a n/a
141 6APR Ki < 17 nM IVA VAL VAL STA ALA STA n/a n/a
142 5APR Ki < 17 nM HIS PRO PHE CYS STA LEU PHE DHL n/a n/a
143 4APR Ki = 200 nM IVA HIS PRO PHE HIS STA LEU PHE n/a n/a
144 1CZI - PRO PHI SMC NOR n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IH4; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 IH4 1 1
2 A1T 0.427481 0.746032
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BJU; Ligand: IH4; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2bju.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2BJU; Ligand: IH4; Similar sites found: 62
This union binding pocket(no: 2) in the query (biounit: 2bju.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3HCH RSM 0.02365 0.41547 2.05479
2 3V1S 0LH 0.001108 0.48424 2.17391
3 3G5N PB2 0.03047 0.4089 2.20751
4 1Y9Q MED 0.033 0.40597 3.125
5 5UWA 8ND 0.00236 0.4041 3.44828
6 5AVF TAU 0.00421 0.44822 3.50195
7 2GPT SKM 0.00448 0.45197 4.19426
8 3DOO SKM 0.001781 0.46992 4.33213
9 1JOT GAL A2G 0.001635 0.44994 4.51128
10 3LLZ GAL NGA 0.006159 0.44056 4.51128
11 2HK9 SKM 0.001854 0.47378 4.72727
12 3ESS 18N 0.03194 0.40752 4.78261
13 3SAO DBH 0.004558 0.45361 5
14 1KZL CRM 0.01836 0.41122 5.28846
15 1BAI 0Q4 0.001138 0.42074 5.64516
16 3QSB 743 0.007954 0.42952 6.01093
17 3KA2 2NC 0.004055 0.4212 6.40394
18 3FSM 2NC 0.002147 0.4182 6.40394
19 3A16 PXO 0.005495 0.41261 6.43432
20 2ALG DAO 0.03597 0.40576 6.52174
21 4AIA ADK 0.006751 0.43121 6.91489
22 4AU8 Z3R 0.01087 0.4227 7.09459
23 3LTW HLZ 0.03452 0.40842 7.5
24 4BCQ TJF 0.02354 0.40578 7.63359
25 6FIV 3TL 0.02042 0.40164 7.9646
26 3GGU 017 0.003073 0.4041 8.08081
27 2W3L DRO 0.03784 0.40391 8.33333
28 4WCX MET 0.005717 0.42197 8.60927
29 4CZ1 VNJ 0.03151 0.41343 8.61244
30 3NWQ 2NC 0.001916 0.41348 9.09091
31 3KO0 TFP 0.02456 0.41536 9.90099
32 3T3C 017 0.001919 0.41199 10.101
33 2FXD DR7 0.002719 0.40759 10.101
34 3IWD M2T 0.02593 0.41399 10.2941
35 3WSJ MK1 0.0005075 0.41934 10.3448
36 4ZL4 4PK 0.000007658 0.49393 10.3604
37 1UGY GLA GLC 0.0008011 0.47022 12.0301
38 1JAC AMG 0.001091 0.45467 12.0301
39 1UGW GAL 0.00161 0.4493 12.0301
40 1WS4 AMG 0.0008852 0.44838 12.0301
41 1UGY GLA BGC 0.002262 0.44659 12.0301
42 1WS4 GYP 0.001663 0.44534 12.0301
43 4AKB GAL 0.005038 0.43625 12.0301
44 1UGX GAL MGC 0.009328 0.43045 12.0301
45 1M26 GAL A2G 0.009901 0.4298 12.0301
46 1WS5 MMA 0.001927 0.41689 12.0301
47 1KUJ MMA 0.007887 0.40336 12.0301
48 1MFI FHC 0.003301 0.46099 12.2807
49 4L1A AB1 0.001555 0.4424 14.1414
50 3S43 478 0.001878 0.41382 14.1414
51 1MFA GLA MMA ABE 0.03036 0.41108 14.1732
52 1VBO MAN MAN MAN 0.019 0.40896 16.7785
53 1FMB HYB 0.00562 0.4327 21.1538
54 2VOH CIT 0.01523 0.42096 30.7692
55 1IDA 0PO 0.002267 0.41848 33.3333
56 4GID 0GH 0.000009107 0.56384 36.3402
57 3ZKN WZV 0.000004802 0.60828 37.3057
58 3ZKI WZV 0.00002188 0.53113 37.8238
59 3ZLQ 6T9 0.00002282 0.51898 37.8238
60 1J71 THR ILE THR SER 0.004681 0.45452 41.018
61 3FV3 IVA VAL VAL STA ALA STA 0.00002654 0.47834 42.7729
62 2QZX IVA VAL VAL STA ALA STA 0.00008793 0.48392 42.9825
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