-->
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 (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 (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1HRN ic50 = 9 nM 03D C30 H49 N O5 CC(C)C[C@@....
2 2V0Z ic50 = 0.0006 uM C41 C30 H53 N3 O6 CC(C)[C@@H....
3 1M43 - IVA VAL VAL STA ALA STA n/a n/a
4 2BJU ic50 = 34 nM IH4 C37 H44 N4 O3 CCCCCc1ccc....
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 with APoc: 15
This union binding pocket(no: 1) in the query (biounit: 2bju.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1NJJ GET 1.41176
2 4KWI 1TJ 3.42205
3 4WOE 3S5 3.53201
4 2EB5 OXL 3.74532
5 3QV1 NAD 3.85757
6 1VRP IOM 3.93701
7 3B6R CRN 4.19948
8 3E3U NVC 4.56853
9 2XIG CIT 4.66667
10 5ME4 HP4 5.10949
11 6MJ7 ARG 5.45455
12 5ZIC BMA Z4Y NAG 5.51876
13 1F9V ADP 9.2219
14 4GID 0GH 36.3402
15 4ER2 IVA VAL VAL STA ALA STA 40.6061
16 1QRP HH0 50
Pocket No.: 2; Query (leader) PDB : 2BJU; Ligand: IH4; Similar sites found with APoc: 128
This union binding pocket(no: 2) in the query (biounit: 2bju.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 5CLO NS8 None
2 3HCH RSM 2.05479
3 5FPE 3TR 2.06718
4 3V1S 0LH 2.17391
5 3G5N PB2 2.20751
6 2EV9 SKM 2.28137
7 3VKX T3 2.29885
8 4Q9N 0WE 2.34899
9 4ZTD ALA GLY ALA GLY ALA 2.37154
10 1ZDQ MSM 2.67857
11 3JU6 ANP 2.7027
12 6CGZ HL6 2.83688
13 1Y9Q MED 3.125
14 3QXV MTX 3.1746
15 5N0F 7K2 3.31492
16 3T4L ZEA 3.33333
17 5UWA 8ND 3.44828
18 5AVF TAU 3.50195
19 6D61 4AA 3.58974
20 4EKQ NPO 3.74332
21 4ZGP ADP 3.75427
22 5GP0 GPP 4.02685
23 5K6A 6QT 4.16667
24 2GPT SKM 4.19426
25 3DOO SKM 4.33213
26 3PTG 932 4.40771
27 4PAB THG 4.41501
28 5F6U 5VK 4.4586
29 1JOT GAL A2G 4.51128
30 3LLZ GAL NGA 4.51128
31 5YJS SAL 4.61538
32 2HK9 SKM 4.72727
33 6C4A PYR 4.75113
34 3ESS 18N 4.78261
35 5G48 1FL 4.81283
36 3SAO DBH 5
37 2P3C 3TL 5.05051
38 2QUN FUD 5.17241
39 3HQ9 OXL 5.21739
40 1KZL CRM 5.28846
41 3ZO7 K6H 5.31915
42 4Y0X ADP 5.6
43 1BAI 0Q4 5.64516
44 1ONI BEZ 5.7971
45 3QSB 743 6.01093
46 5FUI APY 6.06061
47 1Y7P RIP 6.27803
48 3KA2 2NC 6.40394
49 3FSM 2NC 6.40394
50 3A16 PXO 6.43432
51 4JGP PYR 6.45161
52 2ALG DAO 6.52174
53 3ZW2 NAG GAL FUC 6.89655
54 4AIA ADK 6.91489
55 2AZC 3TL 7.07071
56 4AU8 Z3R 7.09459
57 4Y24 TD2 7.14286
58 4M3P HCS 7.14286
59 1IGW PYR 7.14286
60 1UNH IXM 7.19178
61 3LTW HLZ 7.5
62 4HZO COA 7.54717
63 3SM2 478 7.57576
64 4BCQ TJF 7.63359
65 2YLD CMO 7.87402
66 6FIV 3TL 7.9646
67 1ZHS NAG NAG BMA MAN MAN 7.9646
68 5TKL G3H 7.98898
69 3GGU 017 8.08081
70 2W3L DRO 8.33333
71 4WCX MET 8.60927
72 4A59 AMP 8.60927
73 4CZ1 VNJ 8.61244
74 3NWQ 2NC 9.09091
75 3KO0 TFP 9.90099
76 2P3B 3TL 10.101
77 6C8X BVR 10.101
78 3MWS 017 10.101
79 3T3C 017 10.101
80 2O4N TPV 10.101
81 2FXD DR7 10.101
82 4B3J COA 10.1737
83 3IWD M2T 10.2941
84 3WSJ MK1 10.3448
85 4ZL4 4PK 10.3604
86 4Q5M ROC 10.8374
87 4M8X KGQ 11.1111
88 4OKE AMP 11.3095
89 1JAC AMG 12.0301
90 1UGY GLA GLC 12.0301
91 1TOQ AMG 12.0301
92 1UGW GAL 12.0301
93 1WS4 AMG 12.0301
94 1UGY GLA BGC 12.0301
95 1WS4 GYP 12.0301
96 4AKB GAL 12.0301
97 1UGX GAL MGC 12.0301
98 1M26 GAL A2G 12.0301
99 1WS5 MMA 12.0301
100 1KUJ MMA 12.0301
101 1MFI FHC 12.2807
102 4L1A AB1 14.1414
103 3S43 478 14.1414
104 4NJS G08 14.1414
105 1MFA GLA MMA ABE 14.1732
106 4YJK URA 14.2857
107 5TQZ GLC 14.6667
108 2FOI JPA 15
109 3U7S 017 15.1515
110 1VBO MAN MAN MAN 16.7785
111 1FMB HYB 21.1538
112 4YHQ G10 24.2424
113 2VOH CIT 30.7692
114 6EJ2 B7E 31.7881
115 1IDA 0PO 33.3333
116 1SIV PSI 35.3535
117 5HCT 61P 36.5155
118 3ZKN WZV 37.3057
119 3ZLQ 6T9 37.8238
120 3ZKI WZV 37.8238
121 3EMY IVA VAL VAL STA ALA STA 38.2979
122 1J71 THR ILE THR SER 41.018
123 1IZE IVA VAL VAL STA ALA STA 41.1765
124 1WKR IVA VAL VAL STA ALA STA 41.7647
125 3FV3 IVA VAL VAL STA ALA STA 42.7729
126 2QZX IVA VAL VAL STA ALA STA 42.9825
127 1ZAP A70 43.2749
128 2H6T IVA VAL VAL STA ALA STA 45
APoc FAQ
Feedback