Receptor
PDB id Resolution Class Description Source Keywords
2DX7 2 Å EC: 5.1.1.13 CRYSTAL STRUCTURE OF PYROCOCCUS HORIKOSHII OT3 ASPARTATE RAC COMPLEX WITH CITRIC ACID PYROCOCCUS HORIKOSHII ASPARTATE RACEMASE ISOMERASE
Ref.: STRUCTURE OF ASPARTATE RACEMASE COMPLEXED WITH A DU SUBSTRATE ANALOGUE, CITRIC ACID, AND IMPLICATIONS F REACTION MECHANISM. PROTEINS V. 70 1167 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:501;
A:502;
Valid;
Valid;
none;
none;
submit data
192.124 C6 H8 O7 C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2DX7 2 Å EC: 5.1.1.13 CRYSTAL STRUCTURE OF PYROCOCCUS HORIKOSHII OT3 ASPARTATE RAC COMPLEX WITH CITRIC ACID PYROCOCCUS HORIKOSHII ASPARTATE RACEMASE ISOMERASE
Ref.: STRUCTURE OF ASPARTATE RACEMASE COMPLEXED WITH A DU SUBSTRATE ANALOGUE, CITRIC ACID, AND IMPLICATIONS F REACTION MECHANISM. PROTEINS V. 70 1167 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2DX7 - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2DX7 - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5B19 - TLA C4 H6 O6 [C@@H]([C@....
2 2DX7 - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 HCA 0.576923 0.884615
3 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2DX7; Ligand: CIT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2dx7.bio1) has 4 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2DX7; Ligand: CIT; Similar sites found: 49
This union binding pocket(no: 2) in the query (biounit: 2dx7.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1M26 GAL A2G 0.006297 0.43121 None
2 1MAI I3P 0.02459 0.40241 None
3 4PPF FLC 0.02284 0.40534 1.75439
4 3HQ9 OXL 0.01529 0.40803 2.19298
5 3JUT GTQ 0.01346 0.43122 2.30769
6 3IP8 B85 0.003469 0.42764 3.07018
7 4L2I NAD 0.03478 0.40629 3.07018
8 4L2I FAD 0.02396 0.40629 3.07018
9 5FJJ MAN 0.01431 0.42356 3.50877
10 4G86 BNT 0.01112 0.4211 3.50877
11 4PB2 5UD 0.00889 0.41742 3.50877
12 5W3Y ACO 0.01028 0.41634 3.50877
13 5AVF TAU 0.01019 0.40979 3.50877
14 1KC7 PPR 0.01351 0.40307 3.50877
15 4BT5 23B 0.01467 0.40206 3.50877
16 4NYT PC 0.006324 0.41397 3.68664
17 4PU6 ASP 0.009442 0.41611 3.81679
18 3HRD MCN 0.02202 0.40706 4.375
19 4O48 ASP 0.01013 0.41639 4.82456
20 2B6N ALA PRO THR 0.01554 0.41212 5.26316
21 3W6G FLC 0.006286 0.42495 5.55556
22 2J5V PCA 0.01743 0.40789 5.70175
23 4Q0L V14 0.01733 0.40094 7.01754
24 2WZ5 MET 0.01188 0.41023 7.84314
25 2OHV NHL 0.00413 0.42889 7.89474
26 2V2G BEZ 0.005782 0.4232 7.89474
27 1KSK URA 0.01483 0.41132 8.33333
28 3N8K D1X 0.01072 0.40439 8.72093
29 3WCZ CIT 0.003765 0.44233 9.64912
30 3A4M ADP 0.0142 0.40722 10.0877
31 2ZE7 AMP 0.008508 0.4156 10.9649
32 2ZE7 DST 0.009492 0.41483 10.9649
33 1Q3Q ANP 0.01282 0.41002 11.4035
34 2DWU DGL 0.0000117 0.50104 13.4058
35 5V49 MET 0.007876 0.41525 13.5965
36 2OCI TYC 0.00754 0.42313 14.0351
37 1D8C GLV 0.01252 0.4011 14.9123
38 5FA5 MTA 0.003806 0.40955 15
39 1GXU 2HP 0.001906 0.43281 15.3846
40 1ZUW DGL 0.000009101 0.55789 19.7368
41 2JFN GLU 0.00005456 0.48379 20.7018
42 2JFZ 003 0.00002857 0.57455 21.4912
43 2JFZ DGL 0.00003396 0.57067 21.4912
44 1B74 DGN 0.0003238 0.4902 21.4912
45 2JFV FLC 0.00004974 0.5388 22.3684
46 2GZM DGL 0.0000174 0.53641 31.1404
47 2JFQ DGL 0.0000146 0.54002 32.4561
48 2VVT DGL 0.00000201 0.5723 32.8947
49 2VVT I24 0.00001117 0.42604 32.8947
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