Receptor
PDB id Resolution Class Description Source Keywords
1W3T 2.1 Å EC: 4.1.2.20 SULFOLOBUS SOLFATARICUS 2-KETO-3-DEOXYGLUCONATE (KDG) ALDOLASE COMPLEX WITH D-KDGAL, D-GLYCERALDEHYDE AND P YRUVATE SULFOLOBUS SOLFATARICUS LYASE ARCHAEAL METABOLISM D-KDGAL PYRUVATE D- GLYCERALDE
Ref.: THE STRUCTURAL BASIS FOR SUBSTRATE PROMISCUITY IN 2-KETO-3-DEOXYGLUCONATE ALDOLASE FROM THE ENTNER-DO PATHWAY IN SULFOLOBUS SOLFATARICUS J.BIOL.CHEM. V. 279 43886 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3GR A:1297;
B:1297;
C:1297;
D:1297;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
90.078 C3 H6 O3 C([C@...
GOL A:1298;
B:1298;
C:1298;
D:1298;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PYR A:1296;
B:1296;
C:1296;
D:1296;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
88.062 C3 H4 O3 CC(=O...
RSH A:1295;
B:1295;
C:1295;
D:1295;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
180.156 C6 H12 O6 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W3T 2.1 Å EC: 4.1.2.20 SULFOLOBUS SOLFATARICUS 2-KETO-3-DEOXYGLUCONATE (KDG) ALDOLASE COMPLEX WITH D-KDGAL, D-GLYCERALDEHYDE AND P YRUVATE SULFOLOBUS SOLFATARICUS LYASE ARCHAEAL METABOLISM D-KDGAL PYRUVATE D- GLYCERALDE
Ref.: THE STRUCTURAL BASIS FOR SUBSTRATE PROMISCUITY IN 2-KETO-3-DEOXYGLUCONATE ALDOLASE FROM THE ENTNER-DO PATHWAY IN SULFOLOBUS SOLFATARICUS J.BIOL.CHEM. V. 279 43886 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1W3T - 3GR C3 H6 O3 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 3 families.
1 1W3T - 3GR C3 H6 O3 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 2 families.
1 1W3T - 3GR C3 H6 O3 C([C@H](C=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3GR; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 3GR 1 1
2 GXV 1 1
3 RB5 0.4 0.809524
4 XLS 0.4 0.809524
5 ROR 0.4 0.809524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1W3T; Ligand: 3GR; Similar sites found: 28
This union binding pocket(no: 1) in the query (biounit: 1w3t.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2C49 ADN 0.008365 0.40525 1.70068
2 4V3C C 0.0162 0.40832 2.04082
3 2JIG PD2 0.002645 0.4223 2.67857
4 4AZW ATP 0.01045 0.40495 3.06122
5 4N02 FNR 0.0222 0.40864 3.40136
6 2FLI DX5 0.01056 0.41487 3.63636
7 5HV0 AKG 0.005378 0.41446 3.68664
8 5T67 SAH 0.0348 0.41128 3.7415
9 4NPL AKG 0.002909 0.41462 4
10 3H22 B53 0.02333 0.40037 4.08163
11 2V6A CAP 0.001005 0.46712 4.28571
12 2V63 CAP 0.001325 0.45449 4.28571
13 2VDH CAP 0.001337 0.45385 4.28571
14 3KDN CAP 0.01444 0.4221 4.42177
15 1UZD CAP 0.001387 0.45347 4.47761
16 4RFR RHN 0.01133 0.41153 4.92611
17 3V2U ATP 0.02635 0.40046 5.78231
18 1M6P M6P 0.008329 0.41366 5.92105
19 3F5O UOC COA 0.01543 0.41318 6.08108
20 4NKT 2KH 0.01622 0.41649 6.12245
21 1WDD CAP 0.001328 0.45562 10.2041
22 2RGH FAD 0.04598 0.40995 10.2041
23 1RBL CAP 0.002419 0.44226 13.7615
24 2BMB PMM 0.01676 0.40872 14.966
25 2QL9 CIT 0.01031 0.41526 15.4639
26 4PTN GXV 0.000003125 0.60467 41.1079
27 5KZD RCJ 0.001425 0.45649 48.1229
28 1F74 NAY 0.0007594 0.47471 48.8055
Pocket No.: 2; Query (leader) PDB : 1W3T; Ligand: 3GR; 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: 1w3t.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1W3T; Ligand: 3GR; 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: 1w3t.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1W3T; Ligand: 3GR; 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: 1w3t.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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