Receptor
PDB id Resolution Class Description Source Keywords
1KKR 2.1 Å EC: 4.3.1.2 CRYSTAL STRUCTURE OF CITROBACTER AMALONATICUS METHYLASPARTAT LYASE CONTAINING (2S,3S)-3-METHYLASPARTIC ACID CITROBACTER AMALONATICUS METHYLASPARTATE AMMONIA LYASE ENOLASE SUPERFAMILY TIM BARRSUBSTRATE COMPLEX LYASE
Ref.: INSIGHTS INTO ENZYME EVOLUTION REVEALED BY THE STRU METHYLASPARTATE AMMONIA LYASE. STRUCTURE V. 10 105 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2AS A:800;
A:801;
Valid;
Valid;
none;
none;
submit data
147.129 C5 H9 N O4 C[C@H...
MG A:501;
B:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KKR 2.1 Å EC: 4.3.1.2 CRYSTAL STRUCTURE OF CITROBACTER AMALONATICUS METHYLASPARTAT LYASE CONTAINING (2S,3S)-3-METHYLASPARTIC ACID CITROBACTER AMALONATICUS METHYLASPARTATE AMMONIA LYASE ENOLASE SUPERFAMILY TIM BARRSUBSTRATE COMPLEX LYASE
Ref.: INSIGHTS INTO ENZYME EVOLUTION REVEALED BY THE STRU METHYLASPARTATE AMMONIA LYASE. STRUCTURE V. 10 105 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KKR - 2AS C5 H9 N O4 C[C@H]([C]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KKR - 2AS C5 H9 N O4 C[C@H]([C]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KKR - 2AS C5 H9 N O4 C[C@H]([C]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2AS; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2AS 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KKR; Ligand: 2AS; Similar sites found: 42
This union binding pocket(no: 1) in the query (biounit: 1kkr.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WQP WQP 0.02136 0.41505 1.7192
2 5IE3 OXD 0.03577 0.40602 1.93705
3 5IE3 AMP 0.03577 0.40602 1.93705
4 4CW5 FMN 0.0241 0.40281 1.98238
5 1TB3 FMN 0.01967 0.41584 1.98864
6 3FYP PEP 0.00694 0.41116 2.14286
7 3ESS 18N 0.005706 0.41692 2.17391
8 1U3D FAD 0.006113 0.44629 2.17918
9 5DVI BGC 0.01665 0.40026 2.6253
10 1M3U KPL 0.00543 0.40135 2.65152
11 3EPO MP5 0.01126 0.41984 2.90557
12 1F76 FMN 0.03107 0.40429 2.97619
13 3H22 B53 0.004974 0.43135 3.0303
14 2A9K NAD 0.01122 0.42436 3.13901
15 1EBG PAH 0.003249 0.44752 3.21101
16 2AL2 2PG 0.001022 0.41763 3.21101
17 1GZF NAD 0.01722 0.41218 3.31754
18 5T9C G3P 0.001278 0.43436 3.35821
19 1NP7 FAD 0.004123 0.45553 3.38983
20 3QTP 2PG 0.0004835 0.47567 3.87409
21 4U63 FAD 0.02794 0.41066 4.11622
22 3UDZ ADP 0.02027 0.40675 4.11622
23 4D1J DGJ 0.01173 0.40186 4.11622
24 4DZ1 DAL 0.004951 0.42237 4.2471
25 2J07 FAD 0.004596 0.47533 4.35835
26 1R6W 164 0.001939 0.45451 4.65839
27 1DMY AZM 0.01039 0.41251 5.24194
28 1DQX BMP 0.01433 0.41712 5.24345
29 2J4D FAD 0.001618 0.4779 5.81114
30 3C8F MT2 0.01186 0.40374 6.93878
31 1NC4 DOF 0.00702 0.40877 6.97674
32 1NC2 DOE 0.01047 0.40242 6.97674
33 4Q0L V14 0.03403 0.4038 7.60456
34 5UIU 8CG 0.02452 0.41845 8.04954
35 4A3R CIT 0.0009981 0.41018 8.47458
36 3DGB MUC 0.0003583 0.43395 9.92736
37 2PTZ PAH 0.004221 0.43685 10.1695
38 3R1Z ALA DGL 0.0007325 0.41524 10.2902
39 4Q4K FMN 0.008165 0.43631 10.6443
40 1JZN BGC GAL 0.01524 0.40368 11.1111
41 2RDT FMN 0.02302 0.41385 11.3695
42 1TKK ALA GLU 0.0003889 0.41539 11.7486
Pocket No.: 2; Query (leader) PDB : 1KKR; Ligand: 2AS; 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: 1kkr.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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