Receptor
PDB id Resolution Class Description Source Keywords
1IGW 2.1 Å EC: 4.1.3.1 CRYSTAL STRUCTURE OF THE ISOCITRATE LYASE FROM THE A219C MUTANT OF ESCHERICHIA COLI ESCHERICHIA COLI BETA BARREL LYASE
Ref.: THE STRUCTURE AND DOMAIN ORGANIZATION OF ESCHERICHIA COLI ISOCITRATE LYASE. ACTA CRYSTALLOGR.,SECT.D V. 57 1209 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:441;
B:441;
C:441;
D:441;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
PYR A:1444;
B:1445;
C:1446;
D:1447;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
88.062 C3 H4 O3 CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IGW 2.1 Å EC: 4.1.3.1 CRYSTAL STRUCTURE OF THE ISOCITRATE LYASE FROM THE A219C MUTANT OF ESCHERICHIA COLI ESCHERICHIA COLI BETA BARREL LYASE
Ref.: THE STRUCTURE AND DOMAIN ORGANIZATION OF ESCHERICHIA COLI ISOCITRATE LYASE. ACTA CRYSTALLOGR.,SECT.D V. 57 1209 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1IGW - PYR C3 H4 O3 CC(=O)C(=O....
70% 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 1IGW - PYR C3 H4 O3 CC(=O)C(=O....
2 1F8I - SIN C4 H6 O4 O=C([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 1IGW - PYR C3 H4 O3 CC(=O)C(=O....
2 1F8I - SIN C4 H6 O4 O=C([O-])C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PYR; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PYR 1 1
2 ACY 0.636364 0.636364
3 OXD 0.545455 0.642857
4 KIV 0.411765 0.785714
5 AAE 0.411765 0.625
6 2KT 0.411765 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1IGW; Ligand: PYR; Similar sites found: 57
This union binding pocket(no: 1) in the query (biounit: 1igw.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3UXL CFI 0.03639 0.41431 1.30548
2 5DEY 59T 0.04462 0.40455 1.6835
3 2P53 NNG 0.01666 0.41169 1.83246
4 1MS9 LAT 0.0152 0.41259 1.84332
5 2EXK XYS XYS 0.01387 0.41119 1.84332
6 2IGA XX3 0.003672 0.44457 1.91781
7 3RFA SAM 0.00678 0.42924 1.9802
8 3HQP OXL 0.01499 0.41278 2.07373
9 3UER TUR 0.04338 0.40788 2.07373
10 3UER BTU 0.04338 0.40788 2.07373
11 5IH9 6BF 0.0498 0.40367 2.08955
12 2J62 GSZ 0.02155 0.41049 2.30415
13 3KFC 61X 0.04489 0.40366 2.37154
14 3L4S NAD 0.04961 0.40384 2.38095
15 1TB3 FMN 0.01015 0.43659 2.55682
16 4M26 SIN 0.03499 0.40018 2.74725
17 4XRZ SI6 0.008521 0.42797 2.76498
18 3NUG NAD 0.04463 0.40229 2.83401
19 2Y7G AAE 0.01889 0.40324 2.83688
20 1P4C FMN 0.04868 0.40112 2.89474
21 5AEE NSQ 0.01874 0.40311 2.99539
22 2ZCQ B65 0.02947 0.42056 3.07167
23 2RDT FMN 0.009478 0.4335 3.10078
24 2XG9 NOJ GLC 0.03031 0.41371 3.22581
25 1RF6 GPJ 0.0326 0.40133 3.27869
26 1RF6 S3P 0.0326 0.40133 3.27869
27 5T9C G3P 0.006293 0.41111 3.35821
28 1KW6 BPY 0.008751 0.41242 3.42466
29 2WQP WQP 0.01927 0.41459 3.72493
30 2A9G ARG 0.01663 0.40078 3.82775
31 2JG1 ANP 0.01027 0.42295 3.93939
32 4I54 1C1 0.03444 0.40922 4.24929
33 3JU6 ARG 0.006117 0.40425 4.32432
34 4BUZ OCZ 0.03265 0.40947 4.87805
35 2TPS TPS 0.01231 0.42492 5.28634
36 3IOI 1GW 0.03161 0.40811 5.7047
37 2YAJ 4HP 0.01746 0.40396 5.81395
38 2B4G FMN 0.03239 0.40238 5.99369
39 4N02 FNR 0.003584 0.4534 6.72269
40 1OFD FMN 0.04681 0.40462 6.91244
41 1M3U KPL 0.01157 0.40404 7.19697
42 4K55 H6P 0.002056 0.40956 7.25806
43 5M1Z 6LW AHR 0.02607 0.40391 7.35695
44 4R74 F6P 0.02651 0.40426 7.47664
45 4YFB PAC 0.002687 0.44121 7.86517
46 2DUA OXL 0.000009804 0.52856 7.93103
47 1W8S FBP 0.01063 0.41592 7.98479
48 2C29 NAP 0.03108 0.4204 8.30861
49 2C29 DQH 0.03108 0.4204 8.30861
50 3O9L LPN 0.006393 0.45381 12.0482
51 1M1B SPV 0.0001388 0.49662 13.8983
52 2ZE3 AKG 0.0000157 0.54474 16
53 3B8I OXL 0.001359 0.41786 17.0732
54 4DC2 ADE 0.00914 0.40588 25
55 3M0J OAF 0.00000002186 0.58953 28.9902
56 1O5Q PYR 0.00000002052 0.69105 38.0328
57 1XG4 ICT 0.00000002719 0.71547 38.3051
Pocket No.: 2; Query (leader) PDB : 1IGW; Ligand: PYR; 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: 1igw.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1IGW; Ligand: PYR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1igw.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1IGW; Ligand: PYR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1igw.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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