Receptor
PDB id Resolution Class Description Source Keywords
3VV5 1.9 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF TTC0807 COMPLEXED WITH (S)-2-AMINOETHYL CYSTEINE (AEC) THERMUS THERMOPHILUS AEC-COMPLEX PERIPLASM SUBSTRATE BINDING PROTEIN TRANSPORT
Ref.: TWO ATP-BINDING CASSETTE TRANSPORTERS INVOLVED IN (S)-2-AMINOETHYL-CYSTEINE UPTAKE IN THERMUS THERMOP J.BACTERIOL. V. 195 3845 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SLZ A:300;
B:301;
 Valid;
Valid;
 none;
none;
 submit data
164.226 C5 H12 N2 O2 S C(CSC...
SO4 B:302;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3VV5 1.9 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF TTC0807 COMPLEXED WITH (S)-2-AMINOETHYL CYSTEINE (AEC) THERMUS THERMOPHILUS AEC-COMPLEX PERIPLASM SUBSTRATE BINDING PROTEIN TRANSPORT
Ref.: TWO ATP-BINDING CASSETTE TRANSPORTERS INVOLVED IN (S)-2-AMINOETHYL-CYSTEINE UPTAKE IN THERMUS THERMOP J.BACTERIOL. V. 195 3845 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 3VV5 - SLZ C5 H12 N2 O2 S C(CSC[C@@H....
2 3VVE - LYS C6 H15 N2 O2 C(CC[NH3+]....
3 3VVF - ARG C6 H15 N4 O2 C(C[C@@H](....
4 3VVD - ORN C5 H12 N2 O2 C(C[C@@H](....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 3VV5 - SLZ C5 H12 N2 O2 S C(CSC[C@@H....
2 3VVE - LYS C6 H15 N2 O2 C(CC[NH3+]....
3 3VVF - ARG C6 H15 N4 O2 C(C[C@@H](....
4 3VVD - ORN C5 H12 N2 O2 C(C[C@@H](....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 3VV5 - SLZ C5 H12 N2 O2 S C(CSC[C@@H....
2 3VVE - LYS C6 H15 N2 O2 C(CC[NH3+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SLZ; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 SLZ 1 1
2 CSS 0.454545 0.606061
3 DAB 0.4375 0.8
4 CME 0.435897 0.685714
5 DBB 0.433333 0.6
6 DSN 0.433333 0.625
7 ABA 0.433333 0.6
8 2RA 0.433333 0.709677
9 SER 0.433333 0.625
Similar Ligands (3D)
Ligand no: 1; Ligand: SLZ; Similar ligands found: 137
No: Ligand Similarity coefficient
1 LYN 0.9823
2 LYS 0.9791
3 MLZ 0.9619
4 DLY 0.9564
5 AG2 0.9546
6 MET 0.9527
7 ORN 0.9515
8 3OL 0.9467
9 NWH 0.9438
10 HOC 0.9432
11 GLU 0.9432
12 9ON 0.9425
13 ONH 0.9413
14 N6C 0.9384
15 UN1 0.9365
16 AKG 0.9363
17 2FM 0.9357
18 GLN 0.9337
19 EXY 0.9336
20 ARG 0.9329
21 8SZ 0.9311
22 MSE 0.9301
23 NLE 0.9289
24 7OD 0.9282
25 0L1 0.9279
26 6HN 0.9277
27 OOG 0.9267
28 DHH 0.9263
29 HPN 0.9260
30 NNH 0.9251
31 OCA 0.9246
32 3OM 0.9245
33 KQY 0.9242
34 7C3 0.9239
35 2HG 0.9202
36 ONL 0.9188
37 KMT 0.9180
38 I38 0.9178
39 PBA 0.9177
40 GGL 0.9170
41 MLY 0.9164
42 O45 0.9163
43 IAR 0.9153
44 DAR 0.9153
45 MHO 0.9149
46 S8V 0.9147
47 OC9 0.9142
48 CUW 0.9142
49 AE3 0.9125
50 DIR 0.9109
51 NPI 0.9106
52 CIR 0.9106
53 TEG 0.9099
54 SHV 0.9093
55 MED 0.9092
56 MHN 0.9078
57 LT1 0.9068
58 2IT 0.9066
59 PRA 0.9063
60 3H2 0.9062
61 MPH 0.9057
62 S2G 0.9057
63 ILO 0.9051
64 ACA 0.9038
65 5XA 0.9032
66 9YT 0.9025
67 258 0.9022
68 ODI 0.9020
69 PML 0.9005
70 NMH 0.8999
71 GGB 0.8997
72 MEQ 0.8981
73 GVA 0.8977
74 KNA 0.8977
75 DIA 0.8967
76 MPJ 0.8958
77 N8C 0.8957
78 SSB 0.8953
79 KPA 0.8951
80 268 0.8950
81 KDG 0.8946
82 BHH 0.8944
83 FXY 0.8941
84 NLP 0.8939
85 GRQ 0.8929
86 OYA 0.8925
87 HGA 0.8905
88 B3M 0.8901
89 N4B 0.8895
90 11C 0.8891
91 HE4 0.8888
92 650 0.8888
93 SPD 0.8886
94 DKA 0.8886
95 AHN 0.8878
96 AHL 0.8872
97 YPN 0.8861
98 D10 0.8860
99 OCT 0.8860
100 ABH 0.8854
101 MF3 0.8853
102 NTU 0.8852
103 HL4 0.8837
104 OHJ 0.8831
105 HL5 0.8830
106 PBN 0.8825
107 5OY 0.8824
108 ENV 0.8822
109 NOT 0.8820
110 7BC 0.8812
111 7XA 0.8792
112 HAR 0.8759
113 PG0 0.8746
114 CLT 0.8725
115 FB6 0.8700
116 BHL 0.8698
117 M3L 0.8696
118 49F 0.8681
119 SKJ 0.8670
120 Z70 0.8666
121 7UC 0.8656
122 8GL 0.8649
123 MD0 0.8645
124 1HS 0.8645
125 S2C 0.8637
126 263 0.8636
127 HTX 0.8615
128 ENW 0.8612
129 2NP 0.8605
130 Q06 0.8602
131 16D 0.8598
132 4TB 0.8584
133 2EH 0.8580
134 26P 0.8571
135 3YP 0.8559
136 3GZ 0.8540
137 FOM 0.8530
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3VV5; Ligand: SLZ; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 3vv5.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5ORG 6DB 44.2308
2 5ORG 6DB 44.2308
3 4POW OP1 48.0769
4 4POW OP1 48.0769
Pocket No.: 2; Query (leader) PDB : 3VV5; Ligand: SLZ; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 3vv5.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5ORG 6DB 44.2308
2 5ORG 6DB 44.2308
3 4POW OP1 48.0769
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