Receptor
PDB id Resolution Class Description Source Keywords
4M6V 2.4 Å EC: 6.4.1.1 STRUCTURE OF THE CARBOXYL TRANSFERASE DOMAIN FROM RHIZOBIUM PYRUVATE CARBOXYLASE WITH PYRUVATE AND BIOCYTIN RHIZOBIUM ETLI TIM BARREL LIGASE
Ref.: THE ROLE OF BIOTIN AND OXAMATE IN THE CARBOXYLTRANS REACTION OF PYRUVATE CARBOXYLASE. ARCH.BIOCHEM.BIOPHYS. V.562C 70 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BYT C:1107;
A:1106;
A:1105;
D:1106;
B:1106;
C:1106;
D:1105;
B:1107;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
372.483 C16 H28 N4 O4 S C1[C@...
ZN B:1102;
D:1101;
C:1101;
A:1101;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
PYR D:1104;
A:1104;
C:1105;
B:1105;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
88.062 C3 H4 O3 CC(=O...
MG B:1103;
D:1102;
A:1102;
C:1103;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
CL A:1103;
D:1103;
C:1104;
B:1104;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
GOL B:1101;
C:1102;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LOC 2.26 Å EC: 6.4.1.1 STRUCTURE OF THE CARBOXYL TRANSFERASE DOMAIN FROM RHIZOBIUM PYRUVATE CARBOXYLASE WITH OXAMATE AND BIOTIN RHIZOBIUM ETLI TIM BARREL LIGASE
Ref.: THE ROLE OF BIOTIN AND OXAMATE IN THE CARBOXYLTRANS REACTION OF PYRUVATE CARBOXYLASE. ARCH.BIOCHEM.BIOPHYS. V.562C 70 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4M6V - PYR C3 H4 O3 CC(=O)C(=O....
2 4LOC - BTN C10 H16 N2 O3 S C1[C@H]2[C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4M6V - PYR C3 H4 O3 CC(=O)C(=O....
2 4LOC - BTN C10 H16 N2 O3 S C1[C@H]2[C....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2QF7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 3TW6 - BTI C10 H16 N2 O2 S C1[C@H]2[C....
3 4M6V - PYR C3 H4 O3 CC(=O)C(=O....
4 4LOC - BTN C10 H16 N2 O3 S C1[C@H]2[C....
5 5VYZ - 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
6 5VZ0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BYT; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 BYT 1 1
2 41M 0.837838 0.925926
3 BH7 0.714286 0.944444
4 BTQ 0.581081 0.87037
5 BTN 0.581081 0.87037
6 SHM 0.545455 0.87037
7 ZOF 0.528736 0.827586
8 SNR 0.513158 0.87037
9 LUV 0.510204 0.803279
10 BNI 0.494505 0.661972
11 6IR 0.484536 0.657895
12 BTI 0.455696 0.796296
13 B1R 0.445652 0.616438
14 LH3 0.433962 0.694444
15 IMI 0.404762 0.706897
16 ZOE 0.404255 0.8125
Ligand no: 2; Ligand: PYR; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 PYR 1 1
2 ACY 0.636364 0.636364
3 OXD 0.545455 0.642857
4 F50 0.428571 0.6
5 2KT 0.411765 0.733333
6 AAE 0.411765 0.625
7 KIV 0.411765 0.785714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LOC; Ligand: BTN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4loc.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4LOC; Ligand: OXM; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 4loc.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1RQH PYR 47.1243
Pocket No.: 3; Query (leader) PDB : 4LOC; Ligand: BTN; 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: 4loc.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4LOC; Ligand: OXM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4loc.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4LOC; Ligand: OXM; 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: 4loc.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4LOC; Ligand: BTN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4loc.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4LOC; Ligand: OXM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4loc.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4LOC; Ligand: BTN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4loc.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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