Receptor
PDB id Resolution Class Description Source Keywords
3PUW 2.3 Å EC: 3.6.3.19 CRYSTAL STRUCTURE OF AN OUTWARD-FACING MBP-MALTOSE TRANSPORT BOUND TO ADP-ALF4 ESCHERICHIA COLI ATP BINDING CASSETTE NUCLEOTIDE BINDING DOMAIN SUBSTRATE BINPROTEIN TRANSMEMBRANE DOMAIN ABC TRANSPORTER IMPORTER ATPABINDING MALTODEXTRIN BINDING TRANSMEMBRANE INTEGRAL MEMBRAHYDROLASE-TRANSPORT PROTEIN COMPLEX
Ref.: SNAPSHOTS OF THE MALTOSE TRANSPORTER DURING ATP HYD PROC.NATL.ACAD.SCI.USA V. 108 15152 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADP ALF A:2501;
B:2502;
 Valid;
Valid;
 none;
none;
 submit data
n/a n/a
MG A:1501;
B:1502;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
PGV F:4001;
F:4002;
F:4008;
F:4010;
G:4003;
G:4004;
G:4005;
G:4006;
G:4007;
G:4009;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
749.007 C40 H77 O10 P CCCCC...
UMQ F:5004;
 Invalid;
 none;
 submit data
496.589 C23 H44 O11 CCCCC...
GLC GLC C:1;
 Valid;
 none;
 submit data
360.312 n/a OCC1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RLF 2.2 Å EC: 3.6.3.19 CRYSTAL STRUCTURE OF THE MALTOSE-BINDING PROTEIN/MALTOSE TRA COMPLEX IN AN OUTWARD-FACING CONFORMATION BOUND TO MGAMPPNP ESCHERICHIA COLI INTEGRAL MEMBRANE PROTEIN ATPASE ABC TRANSPORTER MEMBRANETRANSMEMBRANE HYDROLASE-TRANSPORT PROTEIN COMPLEX
Ref.: SNAPSHOTS OF THE MALTOSE TRANSPORTER DURING ATP HYD PROC.NATL.ACAD.SCI.USA V. 108 15152 2011
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3RLF - GLC GLC n/a n/a
2 3PUV - GLC GLC n/a n/a
3 3PUW - GLC GLC n/a n/a
4 3PUX - GLC GLC n/a n/a
5 4KI0 - GLC GLC GLC GLC 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 2 families.
1 3RLF - GLC GLC n/a n/a
2 3PUV - GLC GLC n/a n/a
3 3PUW - GLC GLC n/a n/a
4 3PUX - GLC GLC n/a n/a
5 4KI0 - GLC GLC GLC GLC 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 1 families.
1 3RLF - GLC GLC n/a n/a
2 3PUV - GLC GLC n/a n/a
3 3PUW - GLC GLC n/a n/a
4 3PUX - GLC GLC n/a n/a
5 4KI0 - GLC GLC GLC GLC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ADP ALF; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 2; Ligand: GLC GLC; Similar ligands found: 67
No: Ligand ECFP6 Tc MDL keys Tc
1 BMA 1 1
2 MAN 1 1
3 BGC GAL 1 1
4 WOO 1 1
5 GLC GLC 1 1
6 GXL 1 1
7 GLA 1 1
8 GAL GAL 1 1
9 ALL 1 1
10 GAL 1 1
11 BGC 1 1
12 GLC 1 1
13 GIV 1 1
14 FUB 0.653846 0.866667
15 BDR 0.653846 0.866667
16 32O 0.653846 0.866667
17 AHR 0.653846 0.866667
18 Z6J 0.653846 0.866667
19 RIB 0.653846 0.866667
20 BGC GLC GLC GLC GLC GLC 0.488889 0.848485
21 BGC GLC GLC GLC GLC 0.488889 0.848485
22 EMZ 0.472222 0.794118
23 M6P 0.461538 0.675
24 BGP 0.461538 0.675
25 BG6 0.461538 0.675
26 G6P 0.461538 0.675
27 M6D 0.461538 0.675
28 A6P 0.461538 0.675
29 2H5 0.457143 0.875
30 X6X 0.457143 0.777778
31 GCS 0.457143 0.777778
32 SHG 0.457143 0.875
33 1GN 0.457143 0.777778
34 95Z 0.457143 0.777778
35 G2F 0.457143 0.875
36 GAF 0.457143 0.875
37 G3F 0.457143 0.875
38 2FG 0.457143 0.875
39 PA1 0.457143 0.777778
40 GAL GLA 0.454545 0.848485
41 SGC BGC 0.444444 0.8
42 3MG 0.444444 0.875
43 ZB1 0.444444 0.875
44 YIO 0.441176 0.870968
45 2GS 0.432432 0.875
46 AHR AHR 0.428571 0.764706
47 GLF 0.428571 0.84375
48 FUC GAL 0.416667 0.848485
49 GLC GLC GLC GLC BGC GLC GLC 0.416667 0.848485
50 MAN BMA BMA BMA BMA BMA BMA 0.416667 0.848485
51 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
52 BGC BGC BGC 0.408163 0.848485
53 BGC BGC BGC BGC BGC 0.408163 0.848485
54 SGC SGC BGC 0.408163 0.8
55 GLC BGC BGC BGC 0.408163 0.848485
56 BGC BGC BGC BGC BGC BGC 0.408163 0.848485
57 BGC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
58 YIO GAL 0.405405 0.771429
59 NGA 0.404762 0.7
60 HSQ 0.404762 0.7
61 BM3 0.404762 0.7
62 NDG 0.404762 0.7
63 A2G 0.404762 0.7
64 NAG 0.404762 0.7
65 AHR AHR AHR AHR AHR 0.4 0.764706
66 AHR AHR AHR AHR 0.4 0.764706
67 AHR AHR AHR AHR AHR AHR 0.4 0.764706
Similar Ligands (3D)
Ligand no: 1; Ligand: ADP ALF; Similar ligands found: 45
No: Ligand Similarity coefficient
1 ADP ALF 1.0000
2 ALF ADP 0.9887
3 ADP 0.9881
4 ADP BEF 0.9841
5 ANP 0.9835
6 ATP 0.9801
7 AGS 0.9782
8 ACP 0.9672
9 ADP VO4 0.9671
10 ALF GDP 0.9612
11 GSP 0.9598
12 BEF ADP 0.9573
13 GDP ALF 0.9550
14 GNP 0.9518
15 GTP 0.9503
16 GCP 0.9433
17 GDP 0.9391
18 DTP 0.9354
19 GDP AF3 0.9304
20 9GM 0.9263
21 DBG 0.9242
22 GDP BEF 0.9183
23 APC 0.9178
24 BEF GDP 0.9146
25 DGT 0.9081
26 ADP AF3 0.9048
27 CTP 0.9037
28 UTP 0.8993
29 3AT 0.8902
30 VO4 ADP 0.8891
31 CUU 0.8884
32 GDP MG 0.8883
33 ATF 0.8877
34 ITT 0.8808
35 GNH 0.8807
36 A12 0.8797
37 2KH 0.8770
38 GH3 0.8717
39 AN2 0.8651
40 7DT 0.8611
41 Y9Z 0.8607
42 JSQ 0.8584
43 DCP 0.8561
44 AMO 0.8539
45 TTP 0.8523
Ligand no: 2; Ligand: GLC GLC; Similar ligands found: 137
No: Ligand Similarity coefficient
1 BGC GLC 0.9998
2 GLC BGC 0.9998
3 BGC BGC 0.9995
4 SHG BGC 0.9950
5 NOJ GLC 0.9866
6 TW7 GLC 0.9819
7 ABL 0.9809
8 RR7 GLC 0.9769
9 MAN GLC 0.9758
10 GLF B8D 0.9725
11 BGC Z9D 0.9701
12 BMA BGC 0.9681
13 VDM 0.9677
14 GDQ GLC 0.9660
15 GLC GLA 0.9620
16 MA1 GLC 0.9606
17 BDF GLC 0.9563
18 GCS GCS 0.9561
19 GLC IFM 0.9533
20 GLC DMJ 0.9533
21 GLC 7LQ 0.9524
22 9MR 0.9514
23 BGC GLA 0.9512
24 PA1 GCS 0.9485
25 RZM 0.9455
26 GLC GAL 0.9449
27 FRU GLC 0.9443
28 7D1 MAN 0.9427
29 BMA GAL 0.9409
30 SGC GLC 0.9403
31 IFM MAN 0.9398
32 MYG 0.9392
33 MAN IFM 0.9389
34 BGC OXZ 0.9373
35 BMA MAN 0.9361
36 DMJ MAN 0.9357
37 DGO Z61 0.9338
38 MAN G63 0.9335
39 DGO MAN 0.9332
40 MAN MNM 0.9332
41 MAN MAN 0.9325
42 MMA MAN 0.9313
43 BMA GLA 0.9307
44 IDC 0.9300
45 IFM BGC 0.9298
46 IFM BMA 0.9239
47 Z9N GLC 0.9205
48 GLA GLA 0.9196
49 ZEL MAN 0.9192
50 XYP GCU 0.9176
51 BMA BMA 0.9164
52 3CU GLC 0.9110
53 GLC EDO GLC 0.9109
54 ISX 0.9090
55 MBG GLA 0.9090
56 BQZ 0.9079
57 NOJ BGC 0.9076
58 OTU 0.9075
59 RAM GAD 0.9073
60 XMM 0.9058
61 MAN BMA 0.9057
62 GCU BGC 0.9050
63 MA3 MA2 0.9031
64 BEM BEM 0.9025
65 D2M 0.9015
66 145 0.8995
67 7K2 0.8994
68 BMA IFM 0.8992
69 FRU GAL 0.8991
70 BEM LGU 0.8977
71 IXM 0.8972
72 MHD GAL 0.8955
73 Z5L MAN 0.8946
74 NKH 0.8934
75 LG9 GLC 0.8924
76 XYP XYP 0.8911
77 GLC FRU 0.8902
78 GLC G6P 0.8884
79 MVL BMA 0.8878
80 GLO BGC 0.8878
81 ADA ADA 0.8876
82 MSX MAN 0.8872
83 GAL FUC 0.8837
84 GAA 0.8830
85 FEQ 0.8815
86 EGA GLA 0.8808
87 GLA BEZ 0.8808
88 GTR AQA 0.8806
89 GPM GLC 0.8798
90 DSQ 0.8794
91 TTZ 0.8780
92 DTK 0.8775
93 6EN 0.8773
94 PNA 0.8756
95 NQK 0.8729
96 AHR FUB 0.8724
97 QRP 0.8720
98 683 0.8717
99 XYS XYS 0.8713
100 QUE 0.8699
101 4P8 0.8697
102 TOP 0.8693
103 JMS 0.8692
104 GTR ADA 0.8684
105 IW1 0.8683
106 SDT 0.8682
107 NQE 0.8678
108 FHI 0.8678
109 FUB FUB 0.8667
110 PNW 0.8665
111 BNY 0.8663
112 2AX 0.8660
113 IPD MAN 0.8655
114 ZT2 0.8651
115 1FL 0.8650
116 NE1 0.8648
117 581 0.8637
118 64I 0.8635
119 DIF 0.8634
120 A7M 0.8603
121 XTS 0.8598
122 GS1 GS1 0.8593
123 041 0.8588
124 6J3 0.8583
125 BRY 0.8579
126 EZB 0.8578
127 AD3 0.8576
128 4GU 0.8571
129 CC6 0.8570
130 BWG 0.8568
131 IW6 0.8568
132 6BK 0.8562
133 SMI 0.8559
134 DY9 0.8555
135 17C 0.8553
136 Q7U 0.8547
137 3CA 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RLF; Ligand: GLC GLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3rlf.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3RLF; Ligand: ANP; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 3rlf.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 5X40 ACP 35.9589
2 5X40 ACP 35.9589
3 2IXE ATP 39.4834
4 2IXE ATP 39.4834
5 3FVQ ATP 44.0111
6 3FVQ ATP 44.0111
7 2PZE ATP 44.5415
Pocket No.: 3; Query (leader) PDB : 3RLF; Ligand: ANP; Similar sites found with APoc: 6
This union binding pocket(no: 3) in the query (biounit: 3rlf.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5X40 ACP 35.9589
2 5X40 ACP 35.9589
3 2IXE ATP 39.4834
4 3FVQ ATP 44.0111
5 3FVQ ATP 44.0111
6 2PZE ATP 44.5415
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