Receptor
PDB id Resolution Class Description Source Keywords
1YLH 1.7 Å EC: 4.1.1.49 CRYSTAL STRUCTURE OF PHOSPHOENOLPYRUVATE CARBOXYKINASE FROM ACTINOBACCILUS SUCCINOGENES IN COMPLEX WITH MANGANESE AND P YRUVATE ACTINOBACILLUS SUCCINOGENES PHOSPHOENOLPYRUVATE CARBOXYKINASE DISULPHIDE BOND BOUND SULFHYDRL REDUCING AGENT LYASE
Ref.: STRUCTURE OF PEP CARBOXYKINASE FROM THE SUCCINATE-PRODUCING ACTINOBACILLUS SUCCINOGENES: A NEW CONSERVED ACTIVE-SITE MOTIF. ACTA CRYSTALLOGR.,SECT.D V. 61 903 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BME A:593;
A:594;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S C(CS)...
DT3 A:592;
Part of Protein;
none;
submit data
201.241 C4 H9 O5 S2 C([C@...
FMT A:900;
A:901;
A:902;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
MN A:560;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
PO4 A:921;
A:922;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
PYR A:931;
Valid;
none;
submit data
88.062 C3 H4 O3 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YLH 1.7 Å EC: 4.1.1.49 CRYSTAL STRUCTURE OF PHOSPHOENOLPYRUVATE CARBOXYKINASE FROM ACTINOBACCILUS SUCCINOGENES IN COMPLEX WITH MANGANESE AND P YRUVATE ACTINOBACILLUS SUCCINOGENES PHOSPHOENOLPYRUVATE CARBOXYKINASE DISULPHIDE BOND BOUND SULFHYDRL REDUCING AGENT LYASE
Ref.: STRUCTURE OF PEP CARBOXYKINASE FROM THE SUCCINATE-PRODUCING ACTINOBACILLUS SUCCINOGENES: A NEW CONSERVED ACTIVE-SITE MOTIF. ACTA CRYSTALLOGR.,SECT.D V. 61 903 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1YLH - PYR C3 H4 O3 CC(=O)C(=O....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1YTM - OXD C2 H2 O4 C(=O)(C(=O....
2 1YLH - PYR C3 H4 O3 CC(=O)C(=O....
3 1K3D - AF3 Al F3 F[Al](F)F
4 1OS1 - PYR C3 H4 O3 CC(=O)C(=O....
5 1AYL - OXL C2 O4 C(=O)(C(=O....
6 2OLQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 1K3C - AF3 Al F3 F[Al](F)F
8 2OLR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
9 1AQ2 - PYR C3 H4 O3 CC(=O)C(=O....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1YTM - OXD C2 H2 O4 C(=O)(C(=O....
2 1XKV - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 1YLH - PYR C3 H4 O3 CC(=O)C(=O....
4 1K3D - AF3 Al F3 F[Al](F)F
5 1OS1 - PYR C3 H4 O3 CC(=O)C(=O....
6 1AYL - OXL C2 O4 C(=O)(C(=O....
7 2OLQ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 1K3C - AF3 Al F3 F[Al](F)F
9 2OLR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
10 1AQ2 - PYR C3 H4 O3 CC(=O)C(=O....
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 : 1YLH; Ligand: PYR; Similar sites found: 21
This union binding pocket(no: 1) in the query (biounit: 1ylh.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RI1 ACO 0.01108 0.42393 2.15054
2 1FQ5 0GM 0.01994 0.40873 2.43161
3 3OND NAD 0.02081 0.4118 2.45902
4 3OND ADN 0.02081 0.4118 2.45902
5 5M67 NAD 0.0146 0.42619 2.5
6 5M67 ADE 0.01514 0.42411 2.5
7 5M67 3D1 0.0165 0.42323 2.5
8 1W96 S1A 0.01164 0.40249 2.70758
9 1OBB NAD 0.005763 0.43437 3.95833
10 3ZJ0 ACO 0.02321 0.40142 5.82524
11 2C1X UDP 0.03202 0.41087 5.92105
12 3G08 FEE 0.03913 0.41046 6.06061
13 2GMV PEP 0.0000113 0.49385 6.78571
14 3WCS MAN NAG GAL 0.01862 0.40584 7.08661
15 2FAH MLA 0.0007508 0.41552 7.32143
16 1NM5 NAD 0.02968 0.43423 7.8125
17 2OOR TXP 0.01583 0.43035 7.8125
18 1D4O NAP 0.02117 0.41929 8.69565
19 2EFX NFA 0.01497 0.40606 10.4683
20 1W2Y DUN 0.00599 0.40454 12.2271
21 2QIA U20 0.04732 0.40775 15.6489
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