Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OXM B:1105;
A:1105;
C:1106;
D:1105;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
89.05 C2 H3 N O3 C(=O)...
BTN C:1105;
D:1104;
A:1104;
B:1104;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
244.311 C10 H16 N2 O3 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...
MG B:1103;
D:1102;
A:1102;
C:1102;
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;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
GOL B:1101;
C:1103;
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: OXM; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 OXM 1 1
2 MLM 0.466667 0.607143
3 PYM 0.461538 0.636364
4 HGY 0.4 0.904762
Ligand no: 2; Ligand: BTN; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 BTN 1 1
2 BTQ 1 1
3 SHM 0.884615 1
4 SNR 0.807692 1
5 BH7 0.734375 0.921569
6 IMI 0.644068 0.803922
7 BTI 0.62069 0.914894
8 B1R 0.6 0.632353
9 BYT 0.581081 0.87037
10 41M 0.554054 0.830189
11 BNI 0.554054 0.656716
12 B9P 0.5 0.796296
13 ZOF 0.493333 0.833333
14 LUV 0.476744 0.745763
15 NVZ 0.457143 0.75
16 LH3 0.455556 0.666667
17 BSO 0.454545 0.79661
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LOC; Ligand: BTN; Similar sites found: 2
This union binding pocket(no: 1) in the query (biounit: 4loc.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3JUT GTQ 0.02504 0.43432 8.46154
2 3EYK EYK 0.02744 0.40796 11.0465
Pocket No.: 2; Query (leader) PDB : 4LOC; Ligand: OXM; Similar sites found: 40
This union binding pocket(no: 2) in the query (biounit: 4loc.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3Q9T FAY 0.0377 0.41518 1.90641
2 5GXU FMN 0.01422 0.41856 2.21519
3 1GZF NAD 0.03384 0.40551 2.36967
4 1GZF ADP 0.02769 0.40454 2.36967
5 2IDX ATP 0.003538 0.43405 2.55102
6 2VAR KDF 0.00899 0.41644 2.55591
7 2VAR KDG 0.0107 0.41176 2.55591
8 2WPX ACO 0.002578 0.44228 2.65487
9 3FWN ATR 0.006076 0.46371 2.70833
10 3FWN 6PG 0.00287 0.46371 2.70833
11 4DHY S41 0.01288 0.40962 2.77186
12 5ND5 TPP 0.01181 0.4167 3.16456
13 5HGZ ACO 0.007992 0.42297 3.29218
14 1MO9 KPC 0.02946 0.43786 3.63289
15 1P0H ACO 0.01995 0.43771 3.77358
16 1NJF AGS 0.02882 0.40808 4
17 2V6A CAP 0.01315 0.40683 4.28571
18 5MVR ADP 0.02562 0.40129 4.32099
19 2B9H ADP 0.01643 0.4108 4.53258
20 1RBL CAP 0.01816 0.40091 4.58716
21 4JAL SAH 0.01162 0.42032 4.79042
22 5O4J PJL 0.01381 0.42755 5.10949
23 2IV3 UDP 0.007643 0.41621 5.26316
24 1H4H XYP XYS XYP 0.01356 0.40187 5.26316
25 4QAR ADE 0.01523 0.40015 5.97015
26 5IVE 6E8 0.01699 0.40752 6.36364
27 4BLW SAH 0.03527 0.40173 6.57439
28 4UA3 COA 0.006843 0.4275 6.70103
29 5KF6 NAD 0.02694 0.40894 7.43671
30 1R37 NAD 0.01309 0.42271 8.06916
31 1CJW COT 0.01827 0.40718 8.43373
32 1LBZ FBP 0.01197 0.41052 9.12698
33 2A9K NAD 0.02065 0.40886 9.62567
34 5APJ 76E 0.01979 0.41845 10.1504
35 1WDD CAP 0.01596 0.40102 10.9375
36 4OMJ 2TX 0.0291 0.41711 14.3885
37 3BLI ACO 0.005585 0.43739 15.727
38 5UKL SIX 0.001694 0.46607 17.7419
39 4AF5 CIT 0.009199 0.40481 18.9474
40 1RQH PYR 0.000000002391 0.75859 47.1243
Pocket No.: 3; Query (leader) PDB : 4LOC; Ligand: BTN; 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: 4loc.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4LOC; Ligand: OXM; 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: 4loc.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4LOC; Ligand: OXM; 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: 4loc.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4LOC; Ligand: BTN; 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: 4loc.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4LOC; Ligand: OXM; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4LOC; Ligand: BTN; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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