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 24 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 18 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 DT DT DT 0.561798 0.88
8 T3P 0.556962 0.917808
9 TMP 0.548781 0.931507
10 FDM 0.542169 0.894737
11 NYM 0.52381 0.906667
12 TLO 0.510417 0.894737
13 D3T 0.505618 0.945205
14 ABT 0.489796 0.8625
15 ATM 0.488889 0.871795
16 LLT 0.487179 0.824324
17 THM 0.487179 0.824324
18 DT DT DT DT DT 0.485149 0.92
19 DAU 0.485149 0.907895
20 3R2 0.475248 0.921053
21 1JB 0.475248 0.933333
22 TRH 0.475248 0.933333
23 TDX 0.475248 0.92
24 18T 0.475248 0.933333
25 0DN 0.475 0.786667
26 TBD 0.472527 0.907895
27 D4D 0.47191 0.902778
28 DT DT PST 0.471154 0.858974
29 T3Q 0.466019 0.909091
30 T3F 0.466019 0.909091
31 3YN 0.466019 0.959459
32 DWN 0.466019 0.934211
33 2DT 0.464286 0.931507
34 T46 0.461538 0.933333
35 0N2 0.461538 0.922078
36 FNF 0.457944 0.921053
37 JHZ 0.457944 0.910256
38 1YF 0.457944 0.921053
39 AKM 0.457944 0.911392
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 D4T 0.421053 0.902778
52 DT DC 0.421053 0.8125
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 THP 0.5 0.893333
6 TYD 0.5 0.894737
7 T3P 0.483516 0.868421
8 DT DT DT 0.480392 0.881579
9 FDM 0.473684 0.848101
10 TMP 0.463158 0.881579
11 AZD 0.461538 0.839506
12 T3Q 0.455357 0.910256
13 T3F 0.455357 0.910256
14 UPP 0.45283 0.855263
15 3R2 0.45045 0.922078
16 TDX 0.45045 0.921053
17 18T 0.45045 0.934211
18 1JB 0.45045 0.934211
19 TRH 0.45045 0.934211
20 DAU 0.446429 0.909091
21 NYM 0.443299 0.858974
22 3YN 0.442478 0.96
23 DWN 0.442478 0.935065
24 0N2 0.438596 0.923077
25 T46 0.438596 0.934211
26 JHZ 0.435897 0.911392
27 1YF 0.435897 0.922078
28 FNF 0.435897 0.922078
29 AKM 0.435897 0.888889
30 MMF 0.434783 0.910256
31 DT DT PST 0.434783 0.860759
32 0FX 0.434783 0.910256
33 D3T 0.431373 0.894737
34 QUH 0.430894 0.910256
35 FUH 0.430894 0.910256
36 QDM 0.42735 0.898734
37 DT DT DT DT DT 0.421053 0.896104
38 4TG 0.420168 0.922078
39 ATM 0.417476 0.82716
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: 42
This union binding pocket(no: 1) in the query (biounit: 1dzt.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZW2 NAG GAL FUC 0.001971 0.45123 None
2 3ZW2 GLA NAG GAL FUC 0.002996 0.45071 None
3 3FW4 CAQ 0.02111 0.41436 None
4 4CSD MFU 0.01258 0.40197 None
5 5G3U ITW 0.01785 0.44297 2.73224
6 3RGA LSB 0.004744 0.43891 3.27869
7 5VAD 91Y 0.02561 0.41515 3.27869
8 2A4W BLM 0.04301 0.40387 3.62319
9 2WK9 PLG 0.02235 0.42072 3.82514
10 3PFG TLO 0.03482 0.41598 3.82514
11 4R9F BMA BMA 0.01302 0.40304 3.82514
12 1SQI 869 0.02502 0.40012 3.82514
13 1MH5 HAL 0.002368 0.46944 4.37158
14 1MJJ HAL 0.003226 0.46124 4.37158
15 4L9Z OXL 0.0485 0.4027 4.37158
16 4V24 GYR 0.03227 0.4054 4.58221
17 2QO4 CHD 0.01615 0.42431 4.7619
18 3VC1 SAH 0.007201 0.45675 4.91803
19 4MZU TYD 0.001562 0.44689 4.91803
20 3W9R A8S 0.01126 0.41023 4.91803
21 3JRS A8S 0.02012 0.40802 4.91803
22 2YG2 S1P 0.01865 0.41135 5.23256
23 2YG2 FLC 0.0224 0.41135 5.23256
24 1Q23 FUA 0.01602 0.41112 5.46448
25 3STK PLM 0.03065 0.41363 6.81818
26 5HA0 LTD 0.02744 0.41131 7.05128
27 2A1L PCW 0.02578 0.42295 7.10383
28 2GC0 PAN 0.0163 0.41253 7.10383
29 5MN0 A8S 0.0143 0.40902 7.10383
30 4B2G V1N 0.03191 0.40207 7.10383
31 1J3R 6PG 0.01368 0.40879 7.65027
32 5AXH GLC GLC GLC GLC 0.03052 0.40265 7.65027
33 2PA7 TYD 0.003897 0.42531 7.80142
34 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 0.0217 0.40182 8.19672
35 5SVV FMN 0.02992 0.40129 10.219
36 5U98 1KX 0.007705 0.46521 12.1212
37 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 0.03435 0.40796 12.1212
38 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.04453 0.4075 12.1212
39 5TPU TYD 0.007576 0.40715 12.9496
40 2YFT DQR 0.01305 0.41171 13.1148
41 4HN1 TYD 0.0000001053 0.66772 44.8087
42 1OI6 TMP 0.000001552 0.59684 47.541
Pocket No.: 2; Query (leader) PDB : 1DZT; Ligand: TPE; Similar sites found: 31
This union binding pocket(no: 2) in the query (biounit: 1dzt.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GJ5 VD3 0.01459 0.43324 None
2 3FW4 CAQ 0.02617 0.41199 None
3 3ZW2 GLA NAG GAL FUC 0.01707 0.41018 None
4 3ZW2 NAG GAL FUC 0.01819 0.40321 None
5 4XIZ LPP 0.02621 0.41398 2.94118
6 5UIJ TYD 0.03483 0.41999 3.27869
7 5GIC DLC 0.02353 0.41329 3.27869
8 3ILR SGN 0.02304 0.43387 3.82514
9 3IHG VAK 0.0125 0.41743 4.37158
10 5IE3 OXD 0.04024 0.40475 4.37158
11 5IE3 AMP 0.04024 0.40475 4.37158
12 4V24 GYR 0.01869 0.41758 4.58221
13 4MZU TYD 0.0005546 0.46639 4.91803
14 4MNS 2AX 0.04747 0.40972 5.66038
15 4ZU4 4TG 0.000394 0.49395 6.08108
16 4ZU5 THM 0.006622 0.42453 6.25
17 5IL1 SAM 0.01814 0.40715 6.55738
18 5HA0 LTD 0.03661 0.40489 7.05128
19 4R38 RBF 0.02384 0.40489 7.14286
20 1J3R 6PG 0.01732 0.40426 7.65027
21 2PA7 TYD 0.00006243 0.51186 7.80142
22 2B82 ADN 0.02748 0.40098 8.19672
23 3MTX PGT 0.02717 0.41279 11.9205
24 5U98 1KX 0.01318 0.44866 12.1212
25 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.04682 0.40257 12.1212
26 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.008482 0.46709 12.2449
27 5TPU TYD 0.001372 0.44199 12.9496
28 3L9R L9R 0.0445 0.40374 13.2653
29 1ST0 GTG 0.0283 0.41453 15.3005
30 4HN1 TYD 0.00000007406 0.67766 44.8087
31 1OI6 TMP 0.0000007791 0.60446 47.541
Feedback