Receptor
PDB id Resolution Class Description Source Keywords
3TNE 2.4 Å EC: 3.4.23.24 THE CRYSTAL STRUCTURE OF PROTEASE SAPP1P FROM CANDIDA PARAPS COMPLEX WITH THE HIV PROTEASE INHIBITOR RITONAVIR CANDIDA PARAPSILOSIS ASPARTIC ACID ENDOPEPTIDASES CATALYTIC DOMAIN RITONAVIR HHYDROLASE INHIBITOR COMPLEX
Ref.: THE CRYSTAL STRUCTURE OF PROTEASE SAPP1P FROM CANDI PARAPSILOSIS IN COMPLEX WITH THE HIV PROTEASE INHIB RITONAVIR. J ENZYME INHIB MED CHEM V. 27 160 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RIT A:401;
B:401;
Valid;
Valid;
none;
none;
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720.944 C37 H48 N6 O5 S2 CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FV3 1.85 Å EC: 3.4.23.24 SECRETED ASPARTIC PROTEASE 1 FROM CANDIDA PARAPSILOSIS IN CO PEPSTATIN A CANDIDA PARAPSILOSIS PEPSTATIN A SECRETED ASPARTIC PROTEASE VIRULENCE FACTOR H
Ref.: THE CRYSTAL STRUCTURE OF THE SECRETED ASPARTIC PROT FROM CANDIDA PARAPSILOSIS IN COMPLEX WITH PEPSTATIN J.STRUCT.BIOL. V. 167 145 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3TNE - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
2 3FV3 Kd = 0.3 nM IVA VAL VAL STA ALA STA n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3TNE - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
2 3FV3 Kd = 0.3 nM IVA VAL VAL STA ALA STA n/a n/a
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2QZX ic50 = 6 nM IVA VAL VAL STA ALA STA n/a n/a
2 3PVK - BAM C7 H9 N2 c1ccc(cc1)....
3 1EAG - A70 C42 H70 N6 O5 CCCC[C@@H]....
4 1J71 - THR ILE THR SER n/a n/a
5 2H6T Ki = 60 nM IVA VAL VAL STA ALA STA n/a n/a
6 3TNE - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
7 3FV3 Kd = 0.3 nM IVA VAL VAL STA ALA STA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RIT; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 RIT 1 1
2 7AW 0.691667 0.847222
3 3EN 0.619469 0.838235
4 3EM 0.556338 0.7875
5 1RD 0.55 0.859155
6 A78 0.487805 0.811594
7 A76 0.409836 0.782609
8 A79 0.409836 0.782609
9 A77 0.409836 0.782609
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FV3; Ligand: IVA VAL VAL STA ALA STA; Similar sites found: 59
This union binding pocket(no: 1) in the query (biounit: 3fv3.bio8) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4GNC ASO 0.01435 0.42235 2.00669
2 1VL1 CIT 0.03628 0.40028 2.58621
3 4S00 AKR 0.01384 0.42498 2.65487
4 3K8D KDO 0.03979 0.4004 3.0303
5 4D4U FUC GAL NAG 0.02179 0.4101 4.12698
6 1HFU NAG NDG 0.00743 0.42092 4.71976
7 3KA2 2NC 0.0000541 0.50304 5.41872
8 3FSM 2NC 0.00001837 0.45037 5.41872
9 4URN NOV 0.003402 0.4568 5.60472
10 3KB6 LAC 0.0369 0.40433 5.98802
11 3VV1 GAL FUC 0.02684 0.40511 6.25
12 3VOT ADP 0.01592 0.41302 6.48968
13 3T3C 017 0.00001704 0.49531 7.07071
14 4NJS G08 0.00002941 0.49131 7.07071
15 5T2Z 017 0.00003601 0.48437 7.07071
16 2P3C 3TL 0.00002507 0.43155 7.07071
17 5VE5 GSH 0.0276 0.40098 7.66962
18 3WSJ MK1 0.000002188 0.49774 7.75862
19 3GGU 017 0.00001961 0.49292 8.08081
20 2O4N TPV 0.00002492 0.48262 8.08081
21 3U7S 017 0.00004055 0.46968 8.08081
22 4YHQ G10 0.0000164 0.45705 8.08081
23 4ZL4 4PK 0.0000000001223 0.68455 8.55457
24 3SM2 478 0.00001523 0.51219 9.84848
25 4Q5M ROC 0.0000204 0.46511 9.85222
26 1BAI 0Q4 0.000008709 0.49734 10.4839
27 1GG6 APL 0.03496 0.40393 10.687
28 3HQP OXL 0.02882 0.40117 10.9145
29 3NWQ 2NC 0.0000117 0.48597 11.1111
30 2FXD DR7 0.00003959 0.48275 11.1111
31 1IDA 0PO 0.00001951 0.50485 12.1212
32 3MWS 017 0.0000162 0.50161 12.1212
33 3S43 478 0.000008896 0.49006 13.1313
34 2P3B 3TL 0.00001574 0.43784 13.1313
35 4YEE 4CQ 0.0296 0.4098 13.3333
36 4M8X KGQ 0.00006516 0.41958 14.1414
37 5C2N NAG 0.0258 0.41288 14.5833
38 3ZJX BOG 0.0394 0.40193 15.917
39 4KAX 4IP 0.03455 0.40368 16.1491
40 4L1A AB1 0.00005 0.50741 23.2323
41 4GID 0GH 0.00000002934 0.68174 31.5634
42 3ZKN WZV 0.000004076 0.60996 33.6283
43 3ZKI WZV 0.000007882 0.5494 33.6283
44 3ZLQ 6T9 0.00002581 0.45161 33.6283
45 1SIV PSI 0.00002041 0.4993 34.3434
46 2BJU IH4 0.00002654 0.47834 42.7729
47 1BXO PP7 0.0000000002174 0.70044 43.0341
48 3EMY IVA VAL VAL STA ALA STA 0.000000000005736 0.66651 43.465
49 1LYB IVA VAL VAL STA ALA STA 0.00000001559 0.60124 44.3299
50 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.000000006175 0.55573 44.7761
51 4CKU P2F 0.0000000373 0.54366 44.9848
52 3D91 REM 0.00000001357 0.43553 45.1327
53 5HCT 61P 0.00000002237 0.51084 45.4277
54 1IZE IVA VAL VAL STA ALA STA 0.00000000004606 0.68138 45.5108
55 1WKR IVA VAL VAL STA ALA STA 0.0000000003953 0.63838 45.5882
56 1FQ5 0GM 0.000000002068 0.63426 46.5046
57 4ER2 IVA VAL VAL STA ALA STA 0.00000000000999 0.61538 46.6667
58 1CZI PRO PHI SMC NOR 0.00000002041 0.57682 49.226
59 1QRP HH0 0.0000000008219 0.66919 49.3865
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