-->
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;
submit data
720.944 C37 H48 N6 O5 S2 CC(C)...
View in 3D viewer
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 (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3PVK - BAM C7 H9 N2 c1ccc(cc1)....
2 1EAG - A70 C42 H70 N6 O5 CCCC[C@@H]....
3 1J71 - THR ILE THR SER n/a n/a
4 3TNE - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
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 A77 0.409836 0.782609
8 A76 0.409836 0.782609
9 A79 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 with APoc: 109
This union binding pocket(no: 1) in the query (biounit: 3fv3.bio8) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 4UP4 GAL NAG 1.47493
3 5TH5 MET 1.52091
4 3UDG TMP 1.66113
5 3RK1 ATP 1.68776
6 4UYW H1S 1.76991
7 1RZM E4P 1.77515
8 4L8F MTX 1.92308
9 4GNC ASO 2.00669
10 3LXI CAM 2.0649
11 5WJ6 B4A 2.0649
12 5E9G GLV 2.0649
13 3U6W KIV 2.35988
14 1VL1 CIT 2.58621
15 1ITU CIL 2.65487
16 4S00 AKR 2.65487
17 6BJ0 G6P 2.65487
18 1GPJ CIT 2.72277
19 6DND PLP 2.94985
20 1J2Z SOG 2.96296
21 1II5 GLU 3.00429
22 3K8D KDO 3.0303
23 4MZU TDR 3.20513
24 6HT0 GQ8 3.22581
25 5O2J 2PO 3.2967
26 1C9K 5GP 3.33333
27 5C9P FUC 3.53982
28 3K5X P8D 3.53982
29 2W68 SIA GAL BGC 3.58974
30 3DUV KDO 3.81679
31 5LV1 78T 3.92857
32 4D4U FUC GAL NAG 4.12698
33 4L9Z OXL 4.12979
34 1TL2 NDG 4.23729
35 4TR1 GSH 4.34783
36 4WOE 3S5 4.42478
37 1W0O SIA 4.42478
38 5EHS 5OY 4.47761
39 5EHS 2JJ 4.47761
40 4YLZ LAT NAG GAL 4.57516
41 1HFU NAG NDG 4.71976
42 4A05 CBI 4.71976
43 6B8O PSF 4.73373
44 5ME4 HP4 5.10949
45 3KA2 2NC 5.41872
46 3FSM 2NC 5.41872
47 4URN NOV 5.60472
48 5OFI 9TQ 5.7377
49 3KB6 LAC 5.98802
50 1Z0N BCD 6.25
51 3VV1 GAL FUC 6.25
52 3VOT ADP 6.48968
53 4BT5 23B 6.61479
54 2BS5 BGC GAL FUC 6.66667
55 3I7V B4P 6.71642
56 3ZW2 NAG GAL FUC 6.89655
57 4CLO XP0 6.94444
58 2HW1 FRU 7.04698
59 3T3C 017 7.07071
60 5T2Z 017 7.07071
61 4NJS G08 7.07071
62 2P3C 3TL 7.07071
63 6EOM ALA LYS 7.07965
64 3G4Q MCH 7.53425
65 1A5V Y3 7.59494
66 5VE5 GSH 7.66962
67 3WSJ MK1 7.75862
68 3U7S 017 8.08081
69 2O4N TPV 8.08081
70 3GGU 017 8.08081
71 4YHQ G10 8.08081
72 3E3U NVC 8.12183
73 4ZL4 4PK 8.55457
74 6FIV 3TL 8.84956
75 5WS9 ATP 8.84956
76 5JVB 2PO 8.92857
77 1FMB HYB 9.61539
78 3SM2 478 9.84848
79 4Q5M ROC 9.85222
80 1T36 ORN 10.3245
81 1BAI 0Q4 10.4839
82 4O48 ASP 10.5422
83 1GG6 APL 10.687
84 3HQP OXL 10.9145
85 3NWQ 2NC 11.1111
86 2FXD DR7 11.1111
87 3KIF GDL 11.3208
88 2AZC 3TL 12.1212
89 3MWS 017 12.1212
90 1IDA 0PO 12.1212
91 2P3B 3TL 13.1313
92 3S43 478 13.1313
93 6C8X BVR 13.1313
94 4YEE 4CQ 13.3333
95 4M8X KGQ 14.1414
96 5C2N NAG 14.5833
97 3ZJX BOG 15.917
98 4KAX 4IP 16.1491
99 4M1U A2G MBG 21.4286
100 4L1A AB1 23.2323
101 4NPT 017 24.2424
102 6EJ2 B7E 31.5634
103 4GID 0GH 31.5634
104 3ZKN WZV 33.6283
105 3ZKI WZV 33.6283
106 3ZLQ 6T9 33.6283
107 1SIV PSI 34.3434
108 2BJU IH4 42.7729
109 1LYB IVA VAL VAL STA ALA STA 44.3299
110 3O9L LPN 50
APoc FAQ
Feedback