Receptor
PDB id Resolution Class Description Source Keywords
3QVI 2.5 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF KNI-10395 BOUND HISTO-ASPARTIC PROTEASE FROM PLASMODIUM FALCIPARUM PLASMODIUM FALCIPARUM HISTO-ASPARTIC PROTEASE HAP PLASMEPSIN ASPARTIC PROTEASEKNI KNI-10395 HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE ACTIVATION AND INHIBIT HISTO-ASPARTIC PROTEASE FROM PLASMODIUM FALCIPARUM. BIOCHEMISTRY V. 50 8862 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:336;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
EDO A:330;
A:331;
A:332;
B:329;
C:331;
C:332;
C:333;
C:334;
D:330;
D:331;
D:332;
D:333;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
K95 A:329;
C:329;
C:330;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
704.898 C37 H44 N4 O6 S2 CC1([...
NA D:329;
Invalid;
none;
submit data
22.99 Na [Na+]
PG4 A:333;
A:334;
A:335;
D:334;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
PG5 B:330;
Invalid;
none;
submit data
178.226 C8 H18 O4 COCCO...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QVI 2.5 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF KNI-10395 BOUND HISTO-ASPARTIC PROTEASE FROM PLASMODIUM FALCIPARUM PLASMODIUM FALCIPARUM HISTO-ASPARTIC PROTEASE HAP PLASMEPSIN ASPARTIC PROTEASEKNI KNI-10395 HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE ACTIVATION AND INHIBIT HISTO-ASPARTIC PROTEASE FROM PLASMODIUM FALCIPARUM. BIOCHEMISTRY V. 50 8862 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 3QVI - K95 C37 H44 N4 O6 S2 CC1([C@H](....
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: K95; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 K95 1 1
2 O33 0.705036 0.935065
3 JZP 0.704918 0.873418
4 006 0.677419 0.92
5 JZQ 0.672 0.873418
6 075 0.623288 0.837209
7 E15 0.462687 0.863014
8 E13 0.45 0.844156
9 E14 0.445255 0.864865
10 K57 0.431818 0.890411
11 KNJ 0.431655 0.841463
12 JE2 0.427536 0.878378
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QVI; Ligand: K95; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 3qvi.bio3) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1BAI 0Q4 0.0172 0.40884 3.22581
2 3KA2 2NC 0.009174 0.44294 4.4335
3 3T3C 017 0.01037 0.41964 6.06061
4 3VQ2 LP4 LP5 MYR DAO 0.02008 0.41939 7.5388
5 1WUB OTP 0.04325 0.40213 8.98876
6 3S43 478 0.001355 0.46443 10.101
7 2FXD DR7 0.008433 0.4254 10.101
8 3GGU 017 0.01782 0.40808 10.101
9 3RYC GTP 0.02682 0.40292 18.8811
10 1J71 THR ILE THR SER 0.004358 0.43182 44.9102
Pocket No.: 2; Query (leader) PDB : 3QVI; Ligand: K95; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3qvi.bio3) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3QVI; Ligand: K95; Similar sites found: 5
This union binding pocket(no: 3) in the query (biounit: 3qvi.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BQF SSM 0.02014 0.4019 3.60825
2 2ET1 GLV 0.008644 0.42443 3.9801
3 5H06 MAL 0.02091 0.40036 4.87805
4 2VOH CIT 0.01522 0.40158 30.7692
5 3ZKN WZV 0.003422 0.44257 36.0104
Pocket No.: 4; Query (leader) PDB : 3QVI; Ligand: K95; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3qvi.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3QVI; Ligand: K95; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3qvi.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3QVI; Ligand: K95; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3qvi.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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