Receptor
PDB id Resolution Class Description Source Keywords
5HRA 1.6 Å EC: 5.1.1.13 CRYSTAL STRUCTURE OF AN ASPARTATE/GLUTAMATE RACEMASE IN COMP D-ASPARTATE ESCHERICHIA COLI O157:H7 STR. SS52 ASPARTATE/GLUTAMATE RACEMASE PLP-INDEPENDENT RACEMASE RACEMECHANISM ISOMERASE
Ref.: CRYSTAL STRUCTURE AND MOLECULAR MECHANISM OF AN ASPARTATE/GLUTAMATE RACEMASE FROM ESCHERICHIA COLI FEBS LETT. V. 590 1262 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DAS A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
133.103 C4 H7 N O4 C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HRA 1.6 Å EC: 5.1.1.13 CRYSTAL STRUCTURE OF AN ASPARTATE/GLUTAMATE RACEMASE IN COMP D-ASPARTATE ESCHERICHIA COLI O157:H7 STR. SS52 ASPARTATE/GLUTAMATE RACEMASE PLP-INDEPENDENT RACEMASE RACEMECHANISM ISOMERASE
Ref.: CRYSTAL STRUCTURE AND MOLECULAR MECHANISM OF AN ASPARTATE/GLUTAMATE RACEMASE FROM ESCHERICHIA COLI FEBS LETT. V. 590 1262 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5ELM - GLU C5 H9 N O4 C(CC(=O)O)....
2 5HRC - ASP C4 H7 N O4 C([C@@H](C....
3 5HRA - DAS C4 H7 N O4 C([C@H](C(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5ELM - GLU C5 H9 N O4 C(CC(=O)O)....
2 5HRC - ASP C4 H7 N O4 C([C@@H](C....
3 5HRA - DAS C4 H7 N O4 C([C@H](C(....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5ELM - GLU C5 H9 N O4 C(CC(=O)O)....
2 5HRC - ASP C4 H7 N O4 C([C@@H](C....
3 5HRA - DAS C4 H7 N O4 C([C@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DAS; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP 1 1
2 DAS 1 1
3 ASN 0.636364 0.793103
4 SER 0.545455 0.714286
5 DBB 0.545455 0.692308
6 2RA 0.545455 0.689655
7 ABA 0.545455 0.692308
8 DSN 0.545455 0.714286
9 DCY 0.521739 0.703704
10 CYS 0.521739 0.703704
11 C2N 0.521739 0.666667
12 SD4 0.5 0.648649
13 DGL 0.481481 0.846154
14 GLU 0.481481 0.846154
15 GGL 0.481481 0.846154
16 DAB 0.48 0.612903
17 HSE 0.48 0.758621
18 LEU 0.461538 0.642857
19 AS2 0.461538 0.916667
20 HCS 0.461538 0.655172
21 CSO 0.461538 0.6875
22 NVA 0.461538 0.62069
23 API 0.461538 0.75
24 CSS 0.444444 0.633333
25 CSD 0.444444 0.615385
26 11C 0.433333 0.814815
27 UN1 0.433333 0.814815
28 GLN 0.428571 0.7
29 DGN 0.428571 0.7
30 NPI 0.40625 0.785714
31 NCD 0.4 0.705882
32 ONL 0.4 0.7
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HRA; Ligand: DAS; Similar sites found: 42
This union binding pocket(no: 1) in the query (biounit: 5hra.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3JUT GTQ 0.003554 0.4274 None
2 1JZN BGC GAL 0.002676 0.44291 1.48148
3 1PWB GLC 0.001598 0.40767 1.69492
4 1PWB GLC GLC 0.001366 0.40252 1.69492
5 3BWN PMP 0.0108 0.402 1.70213
6 3W9F I3P 0.01791 0.41734 2.12766
7 2B6N ALA PRO THR 0.00674 0.40656 2.12766
8 3NIP 16D 0.01815 0.40124 2.97872
9 2VVT DGL 0.00001347 0.53102 3.40426
10 2POC BG6 0.004935 0.40563 3.40426
11 2VVT I24 0.00005182 0.40391 3.40426
12 2JK0 ASP 0.01732 0.4014 3.40426
13 3WCZ NAP 0.02727 0.40139 3.40426
14 3IID APR 0.01579 0.41067 3.79147
15 4NZ6 DGL 0.003923 0.43648 3.82979
16 5AHO TLA 0.01411 0.40646 3.82979
17 2V2G BEZ 0.001889 0.44968 3.86266
18 2WPB ZZI 0.01779 0.40015 4.25532
19 2PYY GLU 0.01379 0.40118 4.38596
20 3W6G FLC 0.001482 0.45378 4.62963
21 1UKG MMA 0.01356 0.41417 4.7619
22 2PHT MAN MAN MAN 0.02023 0.40025 4.7619
23 1ZUW DGL 0.00007634 0.4793 5.10638
24 4XFR CIT 0.02094 0.40085 5.10638
25 4RL4 PPV 0.004245 0.439 5.18868
26 4Q0L V14 0.02232 0.4006 5.53191
27 2FZW NAD 0.0374 0.40709 5.95745
28 1GXS BEZ 0.004133 0.43377 6.32911
29 2R5A MLZ 0.0136 0.40154 6.80851
30 3CV2 COA 0.01278 0.41186 7.23404
31 4IF4 BEF 0.009739 0.40611 8.17308
32 4O48 ASP 0.008669 0.41733 8.93617
33 5EB4 FAD 0.02618 0.41256 8.93617
34 2GZM DGL 0.00009462 0.48411 11.4894
35 2E5V FAD 0.03671 0.40911 13.1915
36 3QDK QDK 0.007907 0.41715 17.8723
37 2DWU DGL 0.0001199 0.50066 18.4783
38 2JFN GLU 0.00007028 0.49085 22.1277
39 3IP8 B85 0.0004235 0.46817 24.5968
40 2JFQ DGL 0.0001238 0.49325 25.1748
41 2JFZ 003 0.0001716 0.54015 25.5319
42 2JFZ DGL 0.0001808 0.53896 25.5319
Pocket No.: 2; Query (leader) PDB : 5HRA; Ligand: DAS; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5hra.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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