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Receptor
PDB id Resolution Class Description Source Keywords
1DZT 2.2 Å EC: 5.1.3.13 RMLC FROM SALMONELLA TYPHIMURIUM SALMONELLA TYPHIMURIUM ISOMERASE 35 HEXULOSE EPIMERASE
Ref.: RMLC, THE THIRD ENZYME OF DTDP-L-RHAMNOSE PATHWAY, IS A NEW CLASS OF EPIMERASE. NAT.STRUCT.BIOL. V. 7 398 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ATY B:1000;
Valid;
none;
submit data
444.225 C12 H18 N2 O12 P2 CC1=C...
GOL A:203;
A:204;
B:201;
B:202;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:301;
B:302;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
TPE A:1000;
Valid;
none;
submit data
520.321 C18 H22 N2 O12 P2 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DZT 2.2 Å EC: 5.1.3.13 RMLC FROM SALMONELLA TYPHIMURIUM SALMONELLA TYPHIMURIUM ISOMERASE 35 HEXULOSE EPIMERASE
Ref.: RMLC, THE THIRD ENZYME OF DTDP-L-RHAMNOSE PATHWAY, IS A NEW CLASS OF EPIMERASE. NAT.STRUCT.BIOL. V. 7 398 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1DZT - TPE C18 H22 N2 O12 P2 CC1=CN(C(=....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 1DZT - TPE C18 H22 N2 O12 P2 CC1=CN(C(=....
2 2IXI Ka = 1320 M^-1 TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
3 2IXH Ka = 11600 M^-1 TRH C16 H26 N2 O15 P2 C[C@H]1[C@....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1DZT - TPE C18 H22 N2 O12 P2 CC1=CN(C(=....
2 2IXI Ka = 1320 M^-1 TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
3 2IXH Ka = 11600 M^-1 TRH C16 H26 N2 O15 P2 C[C@H]1[C@....
4 1EPZ - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
5 5BUV - CYT C4 H5 N3 O C1=C(NC(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ATY; Similar ligands found: 56
No: Ligand ECFP6 Tc MDL keys Tc
1 ATY 1 1
2 TPE 0.744186 0.946667
3 TYD 0.670886 0.945205
4 AZD 0.609195 0.884615
5 TTP 0.6 0.945205
6 THP 0.592593 0.944444
7 T3P 0.556962 0.917808
8 TMP 0.548781 0.931507
9 FDM 0.542169 0.894737
10 NYM 0.52381 0.906667
11 TLO 0.510417 0.894737
12 DT DT DT 0.510417 0.893333
13 D3T 0.505618 0.945205
14 ABT 0.489796 0.8625
15 ATM 0.488889 0.871795
16 THM 0.487179 0.824324
17 LLT 0.487179 0.824324
18 DT DT DT DT DT 0.485149 0.92
19 DAU 0.485149 0.907895
20 DT DT PST 0.475728 0.848101
21 TDX 0.475248 0.92
22 1JB 0.475248 0.933333
23 TRH 0.475248 0.933333
24 18T 0.475248 0.933333
25 3R2 0.475248 0.921053
26 0DN 0.475 0.786667
27 TBD 0.472527 0.907895
28 D4D 0.47191 0.902778
29 3YN 0.466019 0.959459
30 DWN 0.466019 0.934211
31 T3F 0.466019 0.909091
32 T3Q 0.466019 0.909091
33 2DT 0.464286 0.931507
34 0N2 0.461538 0.922078
35 T46 0.461538 0.933333
36 FNF 0.457944 0.921053
37 1YF 0.457944 0.921053
38 AKM 0.457944 0.911392
39 JHZ 0.457944 0.910256
40 0FX 0.457143 0.909091
41 MMF 0.457143 0.909091
42 QDM 0.448598 0.897436
43 4TG 0.440367 0.921053
44 QUH 0.438596 0.909091
45 FUH 0.438596 0.909091
46 AZZ 0.436782 0.759494
47 T5A 0.435897 0.8
48 DC DC DT DG 0.435185 0.820513
49 DUD 0.428571 0.90411
50 DT ME6 DT 0.422414 0.848101
51 DT DC 0.421053 0.8125
52 D4T 0.421053 0.902778
53 PAX 0.417323 0.809524
54 TXS 0.41573 0.746835
55 T3S 0.406593 0.746835
56 UFP 0.4 0.857143
Ligand no: 2; Ligand: TPE; Similar ligands found: 44
No: Ligand ECFP6 Tc MDL keys Tc
1 TPE 1 1
2 ATY 0.744186 0.946667
3 TLO 0.725275 0.946667
4 TTP 0.510204 0.894737
5 TYD 0.5 0.894737
6 THP 0.5 0.893333
7 T3P 0.483516 0.868421
8 FDM 0.473684 0.848101
9 TMP 0.463158 0.881579
10 AZD 0.461538 0.839506
11 T3F 0.455357 0.910256
12 T3Q 0.455357 0.910256
13 UPP 0.45283 0.855263
14 TRH 0.45045 0.934211
15 1JB 0.45045 0.934211
16 3R2 0.45045 0.922078
17 TDX 0.45045 0.921053
18 18T 0.45045 0.934211
19 DAU 0.446429 0.909091
20 NYM 0.443299 0.858974
21 3YN 0.442478 0.96
22 DWN 0.442478 0.935065
23 DT DT DT 0.440367 0.894737
24 T46 0.438596 0.934211
25 0N2 0.438596 0.923077
26 FNF 0.435897 0.922078
27 JHZ 0.435897 0.911392
28 AKM 0.435897 0.888889
29 1YF 0.435897 0.922078
30 MMF 0.434783 0.910256
31 0FX 0.434783 0.910256
32 D3T 0.431373 0.894737
33 FUH 0.430894 0.910256
34 QUH 0.430894 0.910256
35 QDM 0.42735 0.898734
36 DT DT DT DT DT 0.421053 0.896104
37 4TG 0.420168 0.922078
38 ATM 0.417476 0.82716
39 DT DT PST 0.413793 0.85
40 0DN 0.413043 0.766234
41 LLT 0.406593 0.802632
42 THM 0.406593 0.802632
43 T5A 0.40625 0.823529
44 TBD 0.403846 0.860759
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DZT; Ligand: ATY; Similar sites found with APoc: 71
This union binding pocket(no: 1) in the query (biounit: 1dzt.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2BS5 BGC GAL FUC None
2 3ZW2 NAG GAL FUC None
3 3ZW2 GLA NAG GAL FUC None
4 3FW4 CAQ None
5 2GJ5 VD3 None
6 6F7X MFU None
7 4CSD MFU None
8 4IAW LIZ 1.63934
9 1LN1 DLP 2.18579
10 5UR6 8KM 2.20994
11 4RYV ZEA 2.58065
12 5G3U ITW 2.73224
13 4IE6 UN9 2.73224
14 6CAY ERG 2.95858
15 3QRC SCR 3.18471
16 3RGA LSB 3.27869
17 5VAD 91Y 3.27869
18 3OZ2 OZ2 3.27869
19 2A4W BLM 3.62319
20 3MHA Z69 3.82514
21 2WK9 PLG 3.82514
22 3PFG TLO 3.82514
23 3PFG SAM 3.82514
24 1UNB PN1 3.82514
25 1UNB AKG 3.82514
26 4R9F BMA BMA 3.82514
27 1SQI 869 3.82514
28 1MH5 HAL 4.37158
29 1MJJ HAL 4.37158
30 1GA8 DEL 4.37158
31 4L9Z OXL 4.37158
32 4V24 GYR 4.58221
33 3VC1 SAH 4.91803
34 3VC1 GST 4.91803
35 3W9R A8S 4.91803
36 3JRS A8S 4.91803
37 4MZU TYD 4.91803
38 4NJH SAM 4.91803
39 4NJH 2K8 4.91803
40 2YG2 S1P 5.23256
41 2YG2 FLC 5.23256
42 1Q23 FUA 5.46448
43 6FUL E7Z 5.46448
44 4ZU4 4TG 6.08108
45 5NBP BGC BGC BGC 6.55738
46 2X5W K2B 6.55738
47 6F5W KG1 6.55738
48 3STK PLM 6.81818
49 5HA0 LTD 7.05128
50 2WA4 069 7.10383
51 2A1L PCW 7.10383
52 2GC0 PAN 7.10383
53 5MN0 A8S 7.10383
54 4B2G V1N 7.10383
55 5YB7 FAD 7.65027
56 5YB7 ORN 7.65027
57 1J3R 6PG 7.65027
58 5AXH GLC GLC GLC GLC 7.65027
59 2PA7 TYD 7.80142
60 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 8.19672
61 5LYR MAN MNM 8.74317
62 1V25 ANP 9.28962
63 5SVV FMN 10.219
64 3FP0 FP0 11.4754
65 5U98 1KX 12.1212
66 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 12.2449
67 5TPU TYD 12.9496
68 2YFT DQR 13.1148
69 4LA7 A1O 14.2077
70 4HN1 TYD 44.8087
71 1OI6 TMP 47.541
Pocket No.: 2; Query (leader) PDB : 1DZT; Ligand: TPE; Similar sites found with APoc: 48
This union binding pocket(no: 2) in the query (biounit: 1dzt.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2GJ5 VD3 None
2 3FW4 CAQ None
3 3ZW2 GLA NAG GAL FUC None
4 2BS5 BGC GAL FUC None
5 3ZW2 NAG GAL FUC None
6 4RYV ZEA 2.58065
7 4XIZ LPP 2.94118
8 5UIJ TYD 3.27869
9 3ILR SGN 3.82514
10 3ILR IXD 3.82514
11 3ILR SGN IXD 3.82514
12 3MHA Z69 3.82514
13 5UC4 83S 3.82514
14 3IHG VAK 4.37158
15 1GA8 DEL 4.37158
16 5IE3 AMP 4.37158
17 5IE3 OXD 4.37158
18 3N39 FMN 4.57516
19 4V24 GYR 4.58221
20 2FTB OLA 4.8
21 4MZU TYD 4.91803
22 4POW OP1 4.91803
23 4NJH SAM 4.91803
24 4NJH 2K8 4.91803
25 4MNS 2AX 5.66038
26 2BVD ISX 6.01093
27 4ZU4 4TG 6.08108
28 5IL1 SAM 6.55738
29 2XCG XCG 6.55738
30 5HA0 LTD 7.05128
31 4R38 RBF 7.14286
32 4AZ3 S35 7.65027
33 1J3R 6PG 7.65027
34 2PA7 TYD 7.80142
35 2B82 ADN 8.19672
36 3MTX PGT 11.9205
37 5U98 1KX 12.1212
38 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 12.1212
39 1TT8 PHB 12.8049
40 5TPU TYD 12.9496
41 2OBD 2OB 13.1148
42 3L9R L9R 13.2653
43 1ST0 GTG 15.3005
44 4BXK 1IU 16.3934
45 3JRX S1A 18.5792
46 2XQQ SAC ARG GLY THR GLN THR GLU 24.7191
47 4HN1 TYD 44.8087
48 1OI6 TMP 47.541
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