Receptor
PDB id Resolution Class Description Source Keywords
3LIY 1.86 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HTLV PROTEASE COMPLEXED WITH STATINE-CO PEPTIDE INHIBITOR HUMAN T-LYMPHOTROPIC VIRUS 1 STATINE HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURES OF INHIBITOR COMPLEXES OF HUMAN LEUKEMIA VIRUS (HTLV-1) PROTEASE. J.MOL.BIOL. V. 401 626 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE ALA PRO GLN VAL STA VAL MET HIS PRO I:402;
J:402;
K:402;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
1035.28 n/a S(CCC...
PEG A:117;
C:117;
E:117;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WSJ 2.4 Å EC: 3.-.-.- HTLV-1 PROTEASE IN COMPLEX WITH THE HIV-1 PROTEASE INHIBITOR HUMAN T-LYMPHOTROPIC VIRUS 1 RETROVIRAL PROTEASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR HTLV-1 PROTEASE INHIBITION BY PROTEASE INHIBITOR INDINAVIR. J.MED.CHEM. V. 57 6266 2014
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 3LIT - E15 C35 H51 N5 O5 S C[C@H](C(C....
2 3WSJ Ki = 35 uM MK1 C36 H47 N5 O4 CC(C)(C)NC....
3 3LIQ - E14 C34 H49 N5 O5 S CC(C)CNC(=....
4 3LIN - E13 C37 H53 N5 O7 S CC1([C@H](....
5 3LIY - ACE ALA PRO GLN VAL STA VAL MET HIS PRO n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 3LIT - E15 C35 H51 N5 O5 S C[C@H](C(C....
2 3WSJ Ki = 35 uM MK1 C36 H47 N5 O4 CC(C)(C)NC....
3 3LIQ - E14 C34 H49 N5 O5 S CC(C)CNC(=....
4 3LIN - E13 C37 H53 N5 O7 S CC1([C@H](....
5 3LIY - ACE ALA PRO GLN VAL STA VAL MET HIS PRO n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 3LIT - E15 C35 H51 N5 O5 S C[C@H](C(C....
2 3WSJ Ki = 35 uM MK1 C36 H47 N5 O4 CC(C)(C)NC....
3 3LIQ - E14 C34 H49 N5 O5 S CC(C)CNC(=....
4 3LIN - E13 C37 H53 N5 O7 S CC1([C@H](....
5 3LIY - ACE ALA PRO GLN VAL STA VAL MET HIS PRO n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACE ALA PRO GLN VAL STA VAL MET HIS PRO; Similar ligands found: 43
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE ALA PRO GLN VAL STA VAL MET HIS PRO 1 1
2 PRO HIS PRO PHE HIS STA VAL ILE HIS LYS 0.519337 0.859155
3 PHE SER HIS PRO GLN ASN THR 0.512658 0.833333
4 PHE CYS HIS PRO GLN ASN THR NH2 0.509934 0.869565
5 ACE CYS HIS PRO GLN ASN THR NH2 0.496774 0.898551
6 MET HIS PRO ALA GLN THR SER GLN TRP 0.483146 0.90411
7 THR PRO GLN ASP LEU ASN THR MET LEU 0.477987 0.926471
8 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.460606 0.75
9 SER ARG ASP HIS SER ARG THR PRO MET 0.45977 0.88
10 BOC HIS PRO PHE HIS STA LEU PHE 0.447674 0.813333
11 ASP ARG VAL TYR ILE HIS PRO PHE 0.445652 0.75
12 SER HIS PRO ARG PRO ILE ARG VAL 0.443114 0.802632
13 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.436782 0.8
14 ASN LEU VAL PRO MET VAL ALA THR VAL 0.432099 0.911765
15 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.431694 0.77027
16 ILE MET ASP GLN VAL PRO PHE SER VAL 0.431034 0.847222
17 ASN LEU VAL PRO MET VAL ALA VAL VAL 0.43038 0.838235
18 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.430108 0.692308
19 THR PRO TYR ASP ILE ASN GLN MET LEU 0.429379 0.888889
20 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.423729 0.773333
21 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.42236 0.852941
22 ASN LEU VAL PRO MET VAL ALA ALA VAL 0.421384 0.838235
23 DHI PRO PHE HIS LEU LEU VAL TYR 0.41989 0.780822
24 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.418994 0.837838
25 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.416667 0.783784
26 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.416667 0.794521
27 LYS ARG ARG ARG HIS PRO SER GLY 0.414634 0.76
28 ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 0.412791 0.811594
29 PTR VAL PRO MET LEU 0.4125 0.730769
30 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.412121 0.797297
31 PHE ASN PHE PRO GLN ILE THR 0.411043 0.805556
32 DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.410112 0.837838
33 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.408284 0.797297
34 ALA PRO THR MET PRO PRO PRO LEU PRO PRO 0.406452 0.911765
35 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.405714 0.84507
36 BOC HIS PRO PHE HIS LOV ILE HIS 0.405405 0.776316
37 VAL TYR ILE HIS PRO PHE 0.404624 0.756757
38 LEU PRO PHE GLU LYS SER THR VAL MET 0.404494 0.873239
39 ACE PHE HIS PRO ALA NH2 0.401316 0.742857
40 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.40113 0.890411
41 SER MET PRO GLU LEU SER PRO VAL LEU 0.4 0.871429
42 SER HIS SEP SER PRO ALA SER LEU GLN 0.4 0.792208
43 LEU PRO PHE GLU ARG ALA THR VAL MET 0.4 0.84
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WSJ; Ligand: MK1; Similar sites found: 61
This union binding pocket(no: 1) in the query (biounit: 3wsj.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4TR1 GSH 0.01909 0.42783 None
2 4CFU 2WC 0.01872 0.40717 None
3 2CBO TH2 0.04516 0.40565 None
4 4XH0 ADP 0.01878 0.42304 1.72414
5 1A5V Y3 0.03174 0.41176 1.72414
6 4H6B 10Y 0.02355 0.40941 2.58621
7 1BXO PP7 0.00005162 0.45602 3.44828
8 3LXI CAM 0.0329 0.4112 3.44828
9 4IAW LIZ 0.02197 0.41095 3.44828
10 1OFL NGK GCD 0.02318 0.42692 4.31034
11 4GGZ BTN 0.02898 0.40123 4.34783
12 2QZX IVA VAL VAL STA ALA STA 0.000017 0.45045 5.17241
13 4Q3S X7A 0.01375 0.41741 5.17241
14 1J71 THR ILE THR SER 0.004306 0.45917 6.03448
15 3WDX BGC BGC BGC 0.005548 0.42163 6.03448
16 2OVD DAO 0.03092 0.41248 6.03448
17 4ER2 IVA VAL VAL STA ALA STA 0.00005632 0.47555 6.89655
18 3SLS 77D 0.0155 0.41116 6.89655
19 3FV3 IVA VAL VAL STA ALA STA 0.000002188 0.49774 7.75862
20 1QRP HH0 0.000002918 0.486 7.75862
21 1CZI PRO PHI SMC NOR 0.000002924 0.47355 7.75862
22 3N17 NAG NAG 0.004638 0.41843 8.62069
23 5D3U TRP 0.03245 0.40996 8.62069
24 3B6R ADP 0.01993 0.40249 8.62069
25 3D91 REM 0.0001744 0.51136 9.48276
26 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.000009488 0.50067 9.48276
27 1FQ5 0GM 0.000007717 0.48314 9.48276
28 3O9L LPN 0.001157 0.42635 9.48276
29 2B9J ADP 0.02202 0.40043 9.48276
30 4GID 0GH 0.00009379 0.50789 10.3448
31 4W9H 3JF 0.01011 0.42814 10.3448
32 2BJU IH4 0.0005075 0.41934 10.3448
33 2ZL4 ALA ALA ALA ALA 0.02995 0.41185 10.3448
34 3R4Z GLA 0.03529 0.40842 12.931
35 3ZJX BOG 0.0426 0.40442 12.931
36 1WKR IVA VAL VAL STA ALA STA 0.000004417 0.54449 13.7931
37 4CKU P2F 0.00001475 0.49024 13.7931
38 1LYB IVA VAL VAL STA ALA STA 0.000007012 0.48512 15.4639
39 1ZAP A70 0.00001485 0.47846 15.5172
40 3KA2 2NC 0.00000000001642 0.74655 17.2414
41 3FSM 2NC 0.00000000000641 0.73174 17.2414
42 4Q5M ROC 0.00000000003279 0.69712 17.2414
43 4YHQ G10 0.00000000001453 0.71573 18.1818
44 2O4N TPV 0.00000000007406 0.64686 19.1919
45 3MWS 017 0.0000000000009476 0.75436 20.202
46 2I0D MUT 0.0000000000525 0.74557 20.202
47 2P3B 3TL 0.00000000001884 0.72144 20.202
48 2FXD DR7 0.000000000006067 0.70887 20.202
49 3GGU 017 0.000000000003667 0.70779 20.202
50 3S43 478 0.000000000009421 0.70185 20.202
51 2P3C 3TL 0.00000000006404 0.70116 20.202
52 3NWQ 2NC 0.00000000001322 0.69633 20.202
53 3U7S 017 0.00000000001802 0.65741 20.202
54 4M8X KGQ 0.00000000004061 0.63316 20.202
55 6FIV 3TL 0.0000001201 0.65828 20.354
56 3T3C 017 0.00000000001353 0.6895 21.2121
57 1SIV PSI 0.00000000006331 0.67567 21.2121
58 1IDA 0PO 0.00000000003642 0.70577 30.303
59 3SM2 478 0.00000000001735 0.72281 37.069
60 1FMB HYB 0.0000001808 0.45452 39.4231
61 1BAI 0Q4 0.0000000002451 0.64336 43.9655
Pocket No.: 2; Query (leader) PDB : 3WSJ; Ligand: MK1; Similar sites found: 164
This union binding pocket(no: 2) in the query (biounit: 3wsj.bio2) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PR5 FMN 0.0008208 0.44778 None
2 1N9L FMN 0.001203 0.44143 None
3 4F4S EFO 0.006991 0.44079 None
4 1Y9Q MED 0.01322 0.43805 None
5 1SQ5 ADP 0.004935 0.43349 None
6 3F81 STT 0.0376 0.43172 None
7 1SQ5 PAU 0.01358 0.42744 None
8 1SJW NGV 0.00841 0.41597 None
9 4IXW IXW 0.02522 0.41079 None
10 1ZK4 AC0 0.0001823 0.41033 None
11 1ZK4 NAP 0.0001823 0.41033 None
12 1YRX FMN 0.01686 0.40718 None
13 1GEE NAD 0.001057 0.40712 None
14 2HMT NAI 0.00002877 0.40688 None
15 4TMK T5A 0.0009086 0.40622 None
16 2DT5 NAD 0.0016 0.40433 None
17 3IPQ 965 0.001681 0.40367 None
18 4M4Q 21A 0.005632 0.40026 None
19 1DBT U5P 0.01444 0.40003 None
20 3MAG SAH 0.001654 0.43229 1.72414
21 1P1M MET 0.001751 0.4242 1.72414
22 3BY8 MLT 0.03673 0.42093 1.72414
23 1TV5 ORO 0.0002121 0.47768 2.58621
24 1TV5 A26 0.0002438 0.45475 2.58621
25 1TV5 N8E 0.000807 0.44806 2.58621
26 2IYG FMN 0.002385 0.44689 2.58621
27 3IU9 T07 0.000006468 0.43121 2.58621
28 3O03 NAP 0.0000082 0.4278 2.58621
29 1MXI SAH 0.002825 0.42723 2.58621
30 1RZM PEP 0.01604 0.42407 2.58621
31 2GJ3 FAD 0.00004562 0.42379 2.58621
32 1RZM E4P 0.03285 0.42343 2.58621
33 4Q0P 0MK 0.0001161 0.42275 2.58621
34 1Y42 TYR 0.02057 0.41905 2.58621
35 1EDO NAP 0.00007824 0.41355 2.58621
36 2BGM NAJ 0.00004028 0.4118 2.58621
37 3RO7 TDR 0.000403 0.40945 2.58621
38 1TV5 FMN 0.0001054 0.40846 2.58621
39 4KCF AKM 0.00004666 0.40435 2.58621
40 2PP3 LGT 0.002653 0.44043 3.44828
41 1PEA ACM 0.02054 0.43978 3.44828
42 3D2M COA 0.0001457 0.42249 3.44828
43 4G1V FAD 0.0003678 0.41047 3.44828
44 1YBH FAD 0.0002868 0.40921 3.44828
45 1TUV VK3 0.008502 0.46735 3.50877
46 1C1L GAL BGC 0.00183 0.48744 4.31034
47 1V7R CIT 0.01743 0.45762 4.31034
48 1K97 CIR 0.00003963 0.42816 4.31034
49 1K97 ASP 0.00003963 0.42816 4.31034
50 1YBQ BDH 0.0002658 0.41362 4.31034
51 1BDB NAD 0.0000936 0.4132 4.31034
52 4ASJ N6A 0.003951 0.40849 4.31034
53 1LTH NAD 0.00004645 0.40646 4.31034
54 4IVG ANP 0.00003926 0.40604 4.31034
55 1JQ5 NAD 0.001495 0.40592 4.31034
56 4PNI KQQ 0.003948 0.40554 4.31034
57 1ONX ASP 0.002882 0.40442 4.31034
58 1SS4 GSH 0.003357 0.51475 5.17241
59 1SS4 CIT 0.004196 0.4861 5.17241
60 1QO0 BMD 0.006012 0.45491 5.17241
61 1V6A TRE 0.005702 0.45025 5.17241
62 2Q37 3AL 0.006557 0.44736 5.17241
63 2O2C G6Q 0.001822 0.44273 5.17241
64 3OCZ SRA 0.003034 0.42983 5.17241
65 3PLN U5P 0.01216 0.42966 5.17241
66 3WAS BGC BMA 0.0001557 0.42901 5.17241
67 2Z5Y HRM 0.0004668 0.42384 5.17241
68 5AYC BGC BMA 0.00144 0.42214 5.17241
69 1VQ2 DDN 0.00002527 0.42022 5.17241
70 2NLI LAC 0.0000369 0.41455 5.17241
71 1JA9 NDP 0.000106 0.41038 5.17241
72 2QV7 ADP 0.01157 0.41038 5.17241
73 2NLI FMN 0.00005034 0.40955 5.17241
74 1W7J ADP BEF 0.01613 0.40128 5.17241
75 2BJK NAD 0.00008749 0.4007 5.17241
76 4COQ SAN 0.007273 0.45084 6.03448
77 3SHR CMP 0.007135 0.43097 6.03448
78 1LDM NAD 0.00001139 0.43022 6.03448
79 4L1F COS 0.002198 0.41739 6.03448
80 1YOA FAD 0.00303 0.41569 6.03448
81 1E1O LYS 0.003131 0.40606 6.03448
82 2X61 NGA GAL SIA 0.00008551 0.40423 6.03448
83 1G41 ADP 0.00007431 0.40377 6.03448
84 1PJ6 FOL 0.0000286 0.40242 6.03448
85 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.00005815 0.40168 6.03448
86 3DGB MUC 0.003037 0.44244 6.89655
87 1ME8 RVP 0.00001368 0.43818 6.89655
88 3RF4 FUN 0.01431 0.42638 6.89655
89 1T26 NAI 0.00009599 0.42487 6.89655
90 1T26 GBD 0.00009599 0.42487 6.89655
91 2NCD ADP 0.02637 0.41842 6.89655
92 3O9P MHI 0.00007097 0.41218 6.89655
93 1F8F NAD 0.00003229 0.41207 6.89655
94 1SAY PYR 0.001245 0.40521 6.89655
95 1NYT NAP 0.004179 0.40187 6.89655
96 4FUA PGH 0.003567 0.40139 6.89655
97 2V5E SCR 0.001969 0.51172 7.75862
98 1O9U ADZ 0.01443 0.45473 7.75862
99 3QV9 QV7 0.00816 0.44282 7.75862
100 2C5S AMP 0.006267 0.43805 7.75862
101 2RDT 2RD 0.000006365 0.43804 7.75862
102 1FW1 GSH 0.003724 0.43434 7.75862
103 1P4C FMN 0.00001713 0.42776 7.75862
104 3TI8 LNV 0.00007975 0.41676 7.75862
105 4KQL 1SG 0.00004009 0.4155 7.75862
106 2RDT FMN 0.00002877 0.41322 7.75862
107 2XD9 XD9 0.001238 0.41046 7.75862
108 1AL8 FMN 0.00002596 0.41008 7.75862
109 1AL8 DHP 0.00008683 0.40927 7.75862
110 4A8T PAO 0.00008557 0.40775 7.75862
111 2E1A MSE 0.004114 0.44625 8
112 4F8L GAL 0.01711 0.46651 8.27586
113 3P3N AKG 0.01077 0.44243 8.62069
114 2WA4 069 0.005214 0.43248 8.62069
115 3NFZ 3NF 0.006402 0.4287 8.62069
116 1Z44 FMN 0.006765 0.42362 8.62069
117 3OYZ ACO 0.0001627 0.41537 8.62069
118 4Q0A 4OA 0.007041 0.41202 8.62069
119 1LGT BP3 0.001361 0.40542 8.62069
120 2C9O ADP 0.00001902 0.45596 9.48276
121 3A1I UNU 0.00448 0.43979 9.48276
122 2F2U M77 0.008481 0.42769 9.48276
123 4IAE 1DX 0.000008192 0.42078 9.48276
124 2RHQ GAX 0.00816 0.4003 9.48276
125 4OYA 1VE 0.00001857 0.44565 10.3448
126 2BH9 NAP 0.00197 0.44137 10.3448
127 2ZO9 MLI 0.00552 0.4336 10.3448
128 4CCO OGA 0.01655 0.42344 10.3448
129 3UXL CFI 0.0002396 0.41238 10.3448
130 1HV9 UD1 0.00001026 0.41343 11.2069
131 2IMP NAI 0.0001369 0.41341 11.2069
132 2YYJ FAD 0.0001777 0.41192 11.2069
133 2YYJ 4HP 0.0001777 0.41192 11.2069
134 2GJN FMN 0.0000527 0.46532 12.069
135 3ZPG 5GP 0.02936 0.43768 12.069
136 3FPZ AHZ 0.00003944 0.42679 12.069
137 2GJN NIS 0.000634 0.42275 12.069
138 3A2Y TS5 0.01107 0.40772 12.069
139 4HA6 FAD 0.00003035 0.40149 12.069
140 1GR0 NAD 0.000008296 0.44039 12.931
141 1HKU NAD 0.0005401 0.4159 12.931
142 4GQB 0XU 0.00003905 0.40818 12.931
143 3HB5 E2B 0.003592 0.40695 12.931
144 2BJF DXC 0.00008655 0.41059 13.7931
145 4TSK NDP 0.00007336 0.40577 13.7931
146 4AF0 IMP 0.00005202 0.40115 13.7931
147 1SJD NPG 0.0002048 0.44942 14.6552
148 2P8B NSK 0.0002017 0.42199 14.6552
149 1X1T NAD 0.00009019 0.41359 14.6552
150 1VL8 NAP 0.0005799 0.40942 14.6552
151 3K37 BCZ 0.000203 0.40783 14.6552
152 1EXB NDP 0.00003323 0.42411 15.5172
153 1GSA ADP 0.00001366 0.41409 15.5172
154 3EAU NDP 0.0004172 0.40143 15.5172
155 3EAU PDN 0.0004172 0.40143 15.5172
156 2FYU FDN 0.008987 0.40795 16.6667
157 1G8S MET 0.0258 0.42365 17.2414
158 1JQN DCO 0.00107 0.40171 17.2414
159 4G87 UD1 0.00002641 0.40626 18.1034
160 3NGU ADP 0.0002677 0.48153 18.9655
161 3NKT 1HN 0.001359 0.41511 18.9655
162 1Q3Q ANP 0.0001028 0.40238 21.5517
163 3SJU NDP 0.0007516 0.41158 23.2759
164 2BLE 5GP 0.0001121 0.40328 36.2069
Feedback