Receptor
PDB id Resolution Class Description Source Keywords
3K6V 1.69 Å NON-ENZYME: BINDING M. ACETIVORANS MOLYBDATE-BINDING PROTEIN (MODA) IN CITRATE-B FORM METHANOSARCINA ACETIVORANS MODA MOLYBDATE METHANOSARCINA ACETIVORANS PERIPLASMIC BINPROTEIN ABC TRANSPORTER TRANSPORT PROTEIN LIGAND METAL-PROTEIN
Ref.: APO AND LIGAND-BOUND STRUCTURES OF MODA FROM THE AR METHANOSARCINA ACETIVORANS ACTA CRYSTALLOGR.,SECT.F V. 66 242 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:501;
Valid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3K6V 1.69 Å NON-ENZYME: BINDING M. ACETIVORANS MOLYBDATE-BINDING PROTEIN (MODA) IN CITRATE-B FORM METHANOSARCINA ACETIVORANS MODA MOLYBDATE METHANOSARCINA ACETIVORANS PERIPLASMIC BINPROTEIN ABC TRANSPORTER TRANSPORT PROTEIN LIGAND METAL-PROTEIN
Ref.: APO AND LIGAND-BOUND STRUCTURES OF MODA FROM THE AR METHANOSARCINA ACETIVORANS ACTA CRYSTALLOGR.,SECT.F V. 66 242 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 3K6V - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 3K6V - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 3K6V - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 HCA 0.576923 0.884615
3 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3K6V; Ligand: CIT; Similar sites found: 18
This union binding pocket(no: 1) in the query (biounit: 3k6v.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UOZ GLC SSG SSG SGC 0.006179 0.43046 1.90476
2 5VC5 96M 0.01874 0.41421 2.07612
3 4M0F 1YK 0.02609 0.40568 2.39852
4 5U5G NAP 0.009218 0.42582 3.05085
5 5DWQ SFG 0.03395 0.40467 3.15186
6 5IH9 6BF 0.0292 0.41086 3.58209
7 5E1M SAH 0.01393 0.43317 3.73444
8 4TXJ THM 0.002096 0.45999 4.05405
9 1B8U NAD 0.02139 0.4313 4.25532
10 1B8U OAA 0.03401 0.4313 4.25532
11 5KZD RCJ 0.009488 0.44342 4.43686
12 4KCF AKM 0.01957 0.43523 4.62555
13 2FXD DR7 0.01325 0.41745 6.06061
14 4LWP SAH 0.02251 0.4047 6.77966
15 4XW2 SIM 0.0001549 0.42766 7.07071
16 1RZ1 FAD 0.02129 0.40397 8.69565
17 5ITV NAI 0.0403 0.40803 13.7255
18 5DX1 SFG 0.04027 0.40272 26.3158
Feedback