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Receptor
PDB id Resolution Class Description Source Keywords
2H12 1.85 Å EC: 2.3.3.1 STRUCTURE OF ACETOBACTER ACETI CITRATE SYNTHASE COMPLEXED WI OXALOACETATE AND CARBOXYMETHYLDETHIA COENZYME A (CMX) ACETOBACTER ACETI ACIDOPHILE CITRATE SYNTHASE ACETIC ACID RESISTANCE ALLOSTTRANSFERASE
Ref.: STRUCTURE OF A NADH-INSENSITIVE HEXAMERIC CITRATE S 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 WI OXALOACETATE AND CARBOXYMETHYLDETHIA COENZYME A (CMX) ACETOBACTER ACETI ACIDOPHILE CITRATE SYNTHASE ACETIC ACID RESISTANCE ALLOSTTRANSFERASE
Ref.: STRUCTURE OF A NADH-INSENSITIVE HEXAMERIC CITRATE S 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 with APoc: 16
This union binding pocket(no: 1) in the query (biounit: 2h12.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3HXU A5A 2.06422
2 1WUR 8DG 2.72727
3 3KDU NKS 2.88809
4 1PZL MYR 2.95359
5 3FS1 MYR 3.04348
6 3N9O OGA 3.21101
7 3MTW M3R 4.4665
8 3GFZ FMN 6.2954
9 1ECM TSA 6.42202
10 2EV1 OLA 7.20721
11 2ZCQ B65 7.84983
12 2QZT PLM 9.00901
13 6ASZ GLN THR ALA ARG M3L SER 13.0435
14 3N9Q OGA 23.5294
15 1CSI CMX 42.2989
16 1CSI OAA 42.2989
Pocket No.: 2; Query (leader) PDB : 2H12; Ligand: OAA; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 2h12.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 6CR2 LFV 4.12844
2 2YNM PMR 8.63787
Pocket No.: 3; Query (leader) PDB : 2H12; Ligand: OAA; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2H12; Ligand: OAA; Similar sites found with APoc: 6
This union binding pocket(no: 4) in the query (biounit: 2h12.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 4Z87 GDP 2.06422
2 2CH5 NAG 2.88184
3 1W3Y PVC 3.21101
4 1U1W 3HA 3.3557
5 1KNY APC 5.13834
6 4WHZ 3NL 5.71429
Pocket No.: 5; Query (leader) PDB : 2H12; Ligand: OAA; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2H12; Ligand: OAA; Similar sites found with APoc: 1
This union binding pocket(no: 6) in the query (biounit: 2h12.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3DER ALA LYS 2.89855
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