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Receptor
PDB id Resolution Class Description Source Keywords
5FAG 1.51 Å EC: 5.1.1.1 ALANINE RACEMASE FROM STREPTOMYCES COELICOLOR A3(2) WITH BOU PROPIONATE INHIBITOR STREPTOMYCES COELICOLOR A3(2) ISOMERASE PLP ALANINE RACEMASE PROPIONATE
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF THE A RACEMASE FROM STREPTOMYCES COELICOLOR A3(2). BIOCHEM. BIOPHYS. RES. V. 483 122 2017 COMMUN.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PPI C:402;
B:501;
B:505;
D:501;
A:402;
B:506;
B:507;
D:503;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
74.079 C3 H6 O2 CCC(=...
NA C:403;
B:504;
A:403;
A:404;
B:503;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
NO3 A:405;
B:508;
Invalid;
Invalid;
none;
none;
submit data
62.005 N O3 [N+](...
PLP A:401;
C:401;
B:502;
D:502;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FAG 1.51 Å EC: 5.1.1.1 ALANINE RACEMASE FROM STREPTOMYCES COELICOLOR A3(2) WITH BOU PROPIONATE INHIBITOR STREPTOMYCES COELICOLOR A3(2) ISOMERASE PLP ALANINE RACEMASE PROPIONATE
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF THE A RACEMASE FROM STREPTOMYCES COELICOLOR A3(2). BIOCHEM. BIOPHYS. RES. V. 483 122 2017 COMMUN.
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5FAJ - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
2 5FAG - PPI C3 H6 O2 CCC(=O)O
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1VFS - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
2 1VFT - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
3 5FAJ - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
4 5FAG - PPI C3 H6 O2 CCC(=O)O
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1VFS - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
2 1VFT - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
3 5FAJ - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
4 5FAG - PPI C3 H6 O2 CCC(=O)O
5 2RJH - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PPI; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 PPI 1 1
2 BUA 0.5625 0.785714
3 2KT 0.5625 0.625
4 SMB 0.5 0.642857
5 LEA 0.473684 0.647059
6 AAE 0.470588 0.625
7 R3W 0.466667 0.642857
8 BXA 0.466667 0.642857
9 FAH 0.466667 0.642857
10 ACY 0.461538 0.636364
11 IVA 0.444444 0.714286
12 39J 0.4 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FAG; Ligand: PPI; Similar sites found with APoc: 35
This union binding pocket(no: 1) in the query (biounit: 5fag.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3DUV KDO 0.763359
2 3WQD PLP 999 1.79487
3 4KWI NAP 1.90114
4 4KWI 1TJ 1.90114
5 5WKR NAR 2.24215
6 3GLC R5P 2.37288
7 4NWJ 3PG 2.43902
8 1NJJ ORX 2.43902
9 5SWI BMA 3.17073
10 1Q8A HCS 3.41463
11 3BOF HCS 3.41463
12 1W8S FBP 3.42205
13 4QM9 CYS 4.04624
14 2OO0 PLP 4.14634
15 5EQ8 HSO 4.33213
16 1TUF AZ1 4.39024
17 4NAE 1GP 4.44444
18 2CFC KPC 5.2
19 2IMP LAC 5.36585
20 4NJH 2K8 5.65217
21 4NJH SAM 5.65217
22 1TT8 PHB 6.09756
23 1T36 ORN 6.34146
24 3HCH RSM 6.84932
25 1TO9 HMH 7.30769
26 3EXS 5RP 7.56098
27 5OJI ISN 8.84615
28 5OJI NAP 8.84615
29 4XCP PLM 10
30 2WQ4 SFU 12.1795
31 2V4V XYP 12.4031
32 4V15 PLP 14.1463
33 5JNW 6LJ 15.0943
34 3KVY R2B 16.8285
35 5H9Q TD2 20
Pocket No.: 2; Query (leader) PDB : 5FAG; Ligand: PPI; Similar sites found with APoc: 38
This union binding pocket(no: 2) in the query (biounit: 5fag.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 3X0V FAD 1.95122
2 2RGJ FAD 1.99005
3 5EOW FAD 2.19512
4 5XET ME8 2.19512
5 5K0S 0OU 2.43902
6 4HA6 FAD 2.68293
7 3OZ2 FAD 2.77078
8 3AB1 FAD 2.77778
9 1WS4 AMG 3.00752
10 5BRT FAD 3.17073
11 3FG2 FAD 3.17073
12 6F97 FAD 3.17073
13 2F59 INI 3.18471
14 2Y6Q I7T 3.26633
15 2Y6Q FAD 3.26633
16 2Q0D ATP 3.39943
17 4MOP 2H5 3.65854
18 4C3Y FAD 3.90244
19 4C3Y ANB 3.90244
20 2DKH FAD 4.14634
21 2DKH 3HB 4.14634
22 5Y77 FAD 4.14634
23 5MZI FYK 4.14634
24 5MZI FAD 4.14634
25 5V49 MET 4.14634
26 5V49 8WA 4.14634
27 6CEP NAD 4.19162
28 1SOW NAD 4.26829
29 1NAA ABL 4.63415
30 1NAA 6FA 4.63415
31 1RJD SAM 4.79042
32 5KOX RFP 5.36585
33 5KOX FAD 5.36585
34 5AXH GLC GLC GLC GLC 5.85366
35 1E6E FAD 7.03125
36 3AD8 FAD 12.1212
37 3AD8 PYC 12.1212
38 4II2 ATP 24.0964
Pocket No.: 3; Query (leader) PDB : 5FAG; Ligand: PPI; 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: 5fag.bio1) has 2 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5FAG; Ligand: PPI; 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: 5fag.bio1) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5FAG; Ligand: PPI; Similar sites found with APoc: 9
This union binding pocket(no: 5) in the query (biounit: 5fag.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3WLV AZA 2.92683
2 1X1T NAD 3.46154
3 1JQY A32 4.85437
4 2VDF OCT 5.13834
5 5M37 9SZ 5.60976
6 3URB DPF 7.56098
7 4FFG LBS 8.29268
8 3QH2 3NM 10.4072
9 1VAY AZA 10.453
Pocket No.: 6; Query (leader) PDB : 5FAG; Ligand: PPI; Similar sites found with APoc: 9
This union binding pocket(no: 6) in the query (biounit: 5fag.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4P87 4NP 2.24439
2 1FUR MLT 2.43902
3 1Q6O LG6 2.77778
4 3X27 TRP 3.28358
5 1PVN MZP 3.7234
6 4CNO 9PY 5.15873
7 6BYF CIT 5.88235
8 5O2N FLC 6.09756
9 4B1X LAB 18.75
Pocket No.: 7; Query (leader) PDB : 5FAG; Ligand: PPI; Similar sites found with APoc: 2
This union binding pocket(no: 7) in the query (biounit: 5fag.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5HJM HSL 5.96591
2 1KTC NGA 6.41975
Pocket No.: 8; Query (leader) PDB : 5FAG; Ligand: PPI; Similar sites found with APoc: 24
This union binding pocket(no: 8) in the query (biounit: 5fag.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 5A07 GDP 1.70732
2 4POO SAM 2
3 5DX0 SFG 2.00573
4 2JFN UMA 2.10526
5 1WXI AMP 2.54545
6 3FIU AMP 2.81124
7 4ZAH T5K 3.0303
8 4B7S QLE 3.17073
9 4QM7 GTP 3.65854
10 5Y0T TAT 3.65854
11 3SSO SAH 3.90244
12 6FA4 D1W 4.04624
13 1XNG ATP 4.10448
14 1CLU DBG 4.81928
15 6B2M COA 5.24476
16 5KD6 6C7 5.36585
17 1S4P MMA 6.03448
18 1S4P GDP 6.03448
19 3DLA NXX 6.09756
20 1T36 ADP 6.34146
21 4OZJ ADP 9.09091
22 1KQP ADJ 9.9631
23 2BOS GLA GAL GLC NBU 14.7059
24 2BOS GLA GAL GLC 14.7059
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