Receptor
PDB id Resolution Class Description Source Keywords
2H12 1.85 Å EC: 2.3.3.1 STRUCTURE OF ACETOBACTER ACETI CITRATE SYNTHASE COMPLEXED WITH OXALOACETATE AND CARBOXYMETHYLDETHIA COENZYME A (CMX) ACETOBACTER ACETI ACIDOPHILE CITRATE SYNTHASE ACETIC ACID RESISTANCE ALLOSTERY TRANSFERASE
Ref.: STRUCTURE OF A NADH-INSENSITIVE HEXAMERIC CITRATE SYNTHASE THAT RESISTS ACID INACTIVATION. BIOCHEMISTRY V. 45 13487 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CMX A:5001;
B:5002;
C:5003;
D:5004;
E:5005;
F:5006;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
793.505 C23 H38 N7 O18 P3 CC(C)...
OAA A:5007;
B:5008;
C:5009;
D:5010;
E:5011;
F:5012;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Kd = 21.1 uM
131.064 C4 H3 O5 C(C(=...
SO4 A:5014;
A:5015;
A:5029;
A:5035;
A:5040;
A:5047;
A:5052;
B:5013;
B:5016;
B:5017;
B:5030;
B:5036;
B:5039;
B:5045;
B:5048;
B:5053;
C:5019;
C:5020;
C:5027;
C:5031;
C:5041;
C:5046;
D:5018;
D:5021;
D:5028;
D:5032;
D:5042;
D:5049;
E:5023;
E:5024;
E:5025;
E:5033;
E:5037;
E:5043;
E:5050;
F:5022;
F:5026;
F:5034;
F:5038;
F:5044;
F:5051;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2H12 1.85 Å EC: 2.3.3.1 STRUCTURE OF ACETOBACTER ACETI CITRATE SYNTHASE COMPLEXED WITH OXALOACETATE AND CARBOXYMETHYLDETHIA COENZYME A (CMX) ACETOBACTER ACETI ACIDOPHILE CITRATE SYNTHASE ACETIC ACID RESISTANCE ALLOSTERY TRANSFERASE
Ref.: STRUCTURE OF A NADH-INSENSITIVE HEXAMERIC CITRATE SYNTHASE THAT RESISTS ACID INACTIVATION. BIOCHEMISTRY V. 45 13487 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2H12 Kd = 21.1 uM OAA C4 H3 O5 C(C(=O)C(=....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1OWB Kd = 1.16 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1NXG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 4JAF - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
4 4JAG - OAA C4 H3 O5 C(C(=O)C(=....
5 2H12 Kd = 21.1 uM OAA C4 H3 O5 C(C(=O)C(=....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1OWB Kd = 1.16 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1NXG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 4JAF - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
4 4JAG - OAA C4 H3 O5 C(C(=O)C(=....
5 2H12 Kd = 21.1 uM OAA C4 H3 O5 C(C(=O)C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OAA; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 OAA 1 1
2 MLI 0.5 0.666667
3 3PY 0.428571 0.681818
4 2KT 0.409091 0.684211
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2H12; Ligand: OAA; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 2h12.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1WUR 8DG 0.005824 0.43004 2.72727
2 3KDU NKS 0.0401 0.40103 2.88809
3 3FS1 MYR 0.01198 0.40072 3.04348
4 3MTW M3R 0.01811 0.40529 4.4665
5 3GFZ FMN 0.009446 0.40195 6.2954
6 1ECM TSA 0.009428 0.40282 6.42202
7 2ZCQ B65 0.0458 0.40045 7.84983
8 2QZT PLM 0.03105 0.41177 9.00901
9 3N9Q OGA 0.01401 0.40328 23.5294
10 1CSI OAA 0.00000002622 0.79501 42.2989
Pocket No.: 2; Query (leader) PDB : 2H12; Ligand: OAA; 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: 2h12.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2H12; Ligand: OAA; 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: 2h12.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2H12; Ligand: OAA; 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: 2h12.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2H12; Ligand: OAA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2h12.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2H12; Ligand: OAA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2h12.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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