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Receptor
PDB id Resolution Class Description Source Keywords
3NWQ 1.5 Å EC: 3.4.23.16 X-RAY STRUCTURE OF ESTER CHEMICAL ANALOGUE [O-ILE50,O-ILE50' PROTEASE COMPLEXED WITH MVT-101 - BETA-BARREL HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: PROTEIN CONFORMATIONAL DYNAMICS IN THE MECHANISM OF PROTEASE CATALYSIS. PROC.NATL.ACAD.SCI.USA V. 108 20982 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2NC A:100;
 Valid;
 none;
 submit data
770.983 C35 H68 N11 O8 CCCC[...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3NWQ 1.5 Å EC: 3.4.23.16 X-RAY STRUCTURE OF ESTER CHEMICAL ANALOGUE [O-ILE50,O-ILE50' PROTEASE COMPLEXED WITH MVT-101 - BETA-BARREL HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: PROTEIN CONFORMATIONAL DYNAMICS IN THE MECHANISM OF PROTEASE CATALYSIS. PROC.NATL.ACAD.SCI.USA V. 108 20982 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3NWQ - 2NC C35 H68 N11 O8 CCCC[C@@H]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3NWQ - 2NC C35 H68 N11 O8 CCCC[C@@H]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3NWQ - 2NC C35 H68 N11 O8 CCCC[C@@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2NC; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 2NC 1 1
2 KVI 0.54386 0.981132
3 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.521739 0.928571
4 THR ILE MET MET GLN ARG GLY 0.462185 0.912281
5 ILE GLN GLN SER ILE GLU ARG ILE 0.438017 0.890909
6 THR ARG ARG GLU THR GLN LEU 0.432203 0.875
7 KVS 0.430769 0.912281
8 ALA ARG THR ALY GLN THR ALA 0.428571 0.909091
9 UNX 2NC 0.425197 0.87931
10 ACE GLU ALA GLN THR ARG LEU 0.422764 0.857143
11 ARG ARG ARG GLU THR GLN VAL 0.413793 0.857143
12 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.412214 0.813559
13 GLU ALA GLN THR ARG LEU 0.408 0.872727
14 ALA ARG THR M3L GLN THR ALA 0.404959 0.809524
15 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.404959 0.809524
16 SAC ARG GLY THR GLN THR GLU 0.404762 0.842105
17 ACE GLN THR ALA ARG PRK SER THR 0.403101 0.927273
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3NWQ; Ligand: 2NC; Similar sites found with APoc: 153
This union binding pocket(no: 1) in the query (biounit: 3nwq.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 1ULE GLA GAL NAG None
2 1ONI BEZ None
3 1H8P PC None
4 3SJ0 DXC None
5 4L8F MTX None
6 4Y85 499 None
7 1SQL GUN None
8 5C8W PCG None
9 4TR1 GSH None
10 5KEW 6SB None
11 3WUD GLC GAL None
12 3QRC SCR None
13 1E4E PHY None
14 3PNA CMP None
15 1V3S ATP None
16 5EZU MYR None
17 3DUV KDO None
18 1DCP HBI None
19 6HT0 GQ8 None
20 2Y7I ARG None
21 2FPU HSO None
22 5I8T LAC 2.0202
23 2I74 MAN MAN MAN MAN 2.0202
24 3SRV S19 2.0202
25 4W9N TCL 2.0202
26 3QP4 HL0 2.0202
27 5GLT BGC GAL NAG GAL 2.0202
28 4WOE 3S5 3.0303
29 3P13 RIP 3.0303
30 3NCQ ATP 3.0303
31 1A78 TDG 3.0303
32 6GNF GLC 3.0303
33 4CZ1 VNJ 3.0303
34 2IOR ADP 3.0303
35 5TKL G3H 3.0303
36 5YBL AKG 3.0303
37 1BYG STU 3.0303
38 2W68 SIA GAL BGC 4.0404
39 3VKX T3 4.0404
40 5T52 NGA 4.0404
41 2GSU AMP 4.0404
42 2YKL NLD 4.0404
43 4M26 AKG 4.0404
44 5T52 A2G 4.0404
45 5HCT 61P 5.05051
46 5W0N UPU 5.05051
47 1QS8 IVA VAL VAL STA ALA STA 5.05051
48 5YIC 8VO 5.05051
49 3ZXE PGZ 5.05051
50 4FL0 PLP 5.05051
51 4PU6 ASP 5.05051
52 2O1V ADP 5.05051
53 5W3Y ACO 5.05051
54 5IHE D5M 5.05051
55 1UP7 G6P 5.05051
56 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 5.67164
57 1J71 THR ILE THR SER 6.06061
58 1IZE IVA VAL VAL STA ALA STA 6.06061
59 4XZ9 G3P 6.06061
60 2EFX NFA 6.06061
61 2VEG PMM 6.06061
62 1OFZ FUL 6.06061
63 2HKA C3S 6.06061
64 5L77 GUX 6.06061
65 5XLS URA 6.06061
66 1QRP HH0 7.07071
67 3D91 REM 7.07071
68 1LYB IVA VAL VAL STA ALA STA 7.07071
69 6EOM ALA LYS 7.07071
70 3OYW TDG 7.07071
71 4Y24 TD2 7.07071
72 3SHR CMP 7.07071
73 2WD7 VGD 7.07071
74 2WW4 ADP 7.07071
75 3B8I OXL 7.07071
76 2AK3 AMP 7.07071
77 3OCP CMP 7.07071
78 3MA0 XYP 7.07071
79 2P4S DIH 7.07071
80 1CZI PRO PHI SMC NOR 8.08081
81 1WKR IVA VAL VAL STA ALA STA 8.08081
82 4FCW ADP 8.08081
83 5Z7B VNL 8.08081
84 3WIR BGC 8.08081
85 2IMW DDS 8.08081
86 6EGU 43Y 8.08081
87 4BWL MN9 8.08081
88 1GPM CIT 8.08081
89 4TQK NAG 8.08081
90 2BMB PMM 8.08081
91 2O2C G6Q 8.08081
92 6EJ2 B7E 9.09091
93 6HQD SRT 9.09091
94 3QVI K95 9.09091
95 1P0Z FLC 9.09091
96 4ER2 IVA VAL VAL STA ALA STA 9.09091
97 4FHT DHB 9.09091
98 2BJU IH4 9.09091
99 5N53 8NB 9.09091
100 2QK4 ATP 9.09091
101 1UZ4 IFL 9.09091
102 4GID 0GH 9.09091
103 6B9T 2HE 9.09091
104 5LXT GTP 9.09091
105 5YZ2 AMP 9.09091
106 5CKW ANP 9.09091
107 5JDA AMP 9.09091
108 3ZKN WZV 10.101
109 4ZL4 4PK 10.101
110 3ZLQ 6T9 10.101
111 3ZKI WZV 10.101
112 5TE1 7A2 10.101
113 4USF 6UI 10.101
114 5OPJ AHR 10.101
115 1GPJ CIT 10.101
116 2H6T IVA VAL VAL STA ALA STA 11.1111
117 3FV3 IVA VAL VAL STA ALA STA 11.1111
118 2Y7P SAL 11.1111
119 5OKT 9XK 11.1111
120 6F92 MVL 11.1111
121 5K8P 6R8 11.1111
122 5D85 FLC 11.1111
123 5VX9 FUC GAL NAG GAL BGC 11.8012
124 1FQ5 0GM 12.1212
125 4UP4 GAL NAG 12.1212
126 5IFK HPA 12.1212
127 2W9S TOP 12.1212
128 1W0O SIA 13.1313
129 2X5D PLP 13.1313
130 3NB0 G6P 13.1313
131 3B99 U51 13.1313
132 3OF1 CMP 13.1313
133 3WGC PLG 13.1313
134 2W8Q SIN 13.1313
135 3LKF PC 14.1414
136 1KOJ PAN 14.1414
137 3EMY IVA VAL VAL STA ALA STA 15.1515
138 3O9L LPN 15.1515
139 5YV5 ADP 15.1515
140 1VBO MAN 15.1515
141 1TKU 5RP 17.1717
142 5XSS XYP 18.1818
143 4G2R H1L 18.1818
144 3GCM 5GP 18.1818
145 3WSJ MK1 20.202
146 1SLT NDG GAL 20.202
147 5VE5 GSH 20.202
148 2QZX IVA VAL VAL STA ALA STA 21.2121
149 1Y0L HAN 24.2424
150 1ZAP A70 30.303
151 1Y0Y L2O VAL VAL ASP 34.3434
152 3SM2 478 46.4646
153 1BAI 0Q4 48.4848
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