Receptor
PDB id Resolution Class Description Source Keywords
3R1Z 1.9 Å EC: 4.-.-.- CRYSTAL STRUCTURE OF NYSGRC ENOLASE TARGET 200555, A PUTATIV DIPEPTIDE EPIMERASE FROM FRANCISELLA PHILOMIRAGIA : COMPLEXA LA-L-GLU AND L-ALA-D-GLU FRANCISELLA PHILOMIRAGIA SUBSP. PHILOMORGANISM_TAXID: 484022 ENOLASE STRUCTURAL GENOMICS PUTATIVE EPIMERASE PSI-BIOLOGYORK STRUCTURAL GENOMICS RESEARCH CONSORTIUM NYSGRC ISOME
Ref.: HOMOLOGY MODELS GUIDE DISCOVERY OF DIVERSE ENZYME SPECIFICITIES AMONG DIPEPTIDE EPIMERASES IN THE ENO SUPERFAMILY. PROC.NATL.ACAD.SCI.USA V. 109 4122 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA DGL B:480;
Valid;
none;
submit data
217.201 n/a O=C([...
ALA GLU A:482;
Valid;
none;
submit data
202.21 n/a O=C([...
GOL A:960;
A:962;
B:961;
B:963;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:380;
A:381;
B:380;
B:381;
B:382;
B:383;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
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
3R1Z 1.9 Å EC: 4.-.-.- CRYSTAL STRUCTURE OF NYSGRC ENOLASE TARGET 200555, A PUTATIV DIPEPTIDE EPIMERASE FROM FRANCISELLA PHILOMIRAGIA : COMPLEXA LA-L-GLU AND L-ALA-D-GLU FRANCISELLA PHILOMIRAGIA SUBSP. PHILOMORGANISM_TAXID: 484022 ENOLASE STRUCTURAL GENOMICS PUTATIVE EPIMERASE PSI-BIOLOGYORK STRUCTURAL GENOMICS RESEARCH CONSORTIUM NYSGRC ISOME
Ref.: HOMOLOGY MODELS GUIDE DISCOVERY OF DIVERSE ENZYME SPECIFICITIES AMONG DIPEPTIDE EPIMERASES IN THE ENO SUPERFAMILY. PROC.NATL.ACAD.SCI.USA V. 109 4122 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 38 families.
1 3R1Z - ALA GLU n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 3R1Z - ALA GLU n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 3R1Z - ALA GLU n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA DGL; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA DGL 1 1
2 ALA ZGL 0.675 0.875
3 LEU GLU 0.651163 0.903226
4 ALA LYS 0.595238 0.787879
5 ALA GLU ASP ASP VAL GLU 0.551724 0.756757
6 ALA LEU 0.536585 0.741935
7 ALA ARG 0.520833 0.634146
8 ARG GLU 0.5 0.658537
9 ACE ASP GLU 0.5 0.933333
10 ALA GLU 0.488889 0.964286
11 ALA GLU ALA VAL PRO TRP LYS SER GLU 0.473684 0.848485
12 LYS GLU LYS 0.454545 0.75
13 DAL DAL 0.425 0.689655
14 ALA ALA 0.425 0.689655
15 ALA PHE 0.423077 0.741935
16 ALA GLU THR PHE 0.42029 0.7
17 GLU VAL 0.416667 0.870968
18 ALA GLU ALA ALA GLN ALA 0.415385 0.823529
19 GLU ASP LEU 0.410714 0.8
20 VAL LYS 0.408163 0.742857
21 ALA LEU ALA LEU 0.407407 0.787879
22 ALA ASP SER ASN PRO ILE ARG PRO VAL THR 0.403846 0.72973
Ligand no: 2; Ligand: ALA GLU; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA GLU 1 1
2 ASN GLU 0.586957 0.8125
3 ALA DGL 0.488889 0.964286
4 ALA ZGL 0.478261 0.84375
5 LYS GLY GLU 0.440678 0.702703
6 ALA GLU ALA VAL PRO TRP LYS SER GLU 0.440678 0.818182
7 DAL DAL 0.414634 0.714286
8 ALA ALA 0.414634 0.714286
9 ALA ILE GLU THR ASA 0.414286 0.675
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3R1Z; Ligand: ALA DGL; Similar sites found: 41
This union binding pocket(no: 1) in the query (biounit: 3r1z.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1FDJ 2FP 0.005112 0.40594 1.10193
2 1XG4 ICT 0.01154 0.40104 2.0339
3 2BMB PMM 0.002372 0.42037 2.11082
4 1AD4 HH2 0.00532 0.41024 2.63158
5 1V0L XIF XYP 0.006471 0.42433 2.8754
6 3H22 B53 0.001772 0.41997 3.0303
7 4A3R CIT 0.001199 0.43941 3.16623
8 2VEG PMM 0.0009937 0.42394 3.18471
9 5JSP DQY 0.01585 0.40388 3.43008
10 3KFF XBT 0.01765 0.40247 3.7037
11 1ITW ICT 0.01412 0.4059 3.95778
12 1AJ0 PH2 0.002486 0.41807 4.22164
13 3TYZ PAB 0.01059 0.41258 4.48549
14 2WQP WQP 0.008956 0.41747 4.58453
15 1US2 XYP XYP XYP XYP 0.003532 0.40389 4.74934
16 5D4Y BXP 0.00857 0.41822 4.78873
17 2FGL XYS XYS XYS 0.008091 0.40599 5.08475
18 5FLJ QUE 0.01242 0.40472 5.37634
19 4Z1D PEP 0.01721 0.40081 6.52174
20 3W25 XYP XYP 0.01095 0.40396 6.59631
21 1EC9 XYH 0.002495 0.41343 6.86016
22 4TR9 38D 0.01506 0.40749 7.04607
23 1EYE PMM 0.003597 0.42227 10
24 1KKR 2AS 0.0007325 0.41524 10.2902
25 3CXO 3LR 0.003687 0.40219 10.8179
26 3CXO 1N5 0.004982 0.40171 10.8179
27 3QTP 2PG 0.0003233 0.44125 12.1372
28 5A5W GUO 0.02395 0.4102 13.4387
29 4ZCW 4NG 0.001857 0.42275 13.6364
30 2PTZ PAH 0.003662 0.41982 14.7757
31 1R6W 164 0.000009918 0.5362 21.118
32 1EBG PAH 0.0008201 0.45384 24.8021
33 2AL2 2PG 0.003042 0.42563 24.8021
34 2QJN KDG 0.00599 0.40792 29.602
35 3UXL CFI 0.00179 0.46739 37.467
36 3DG6 MUC 0.000006676 0.54088 38.1471
37 2GGH NLQ 0.0002022 0.47421 38.2586
38 3DGB MUC 0.0000000145 0.67107 39.5288
39 3HPF GAE 0.004659 0.41284 40.8971
40 2DW7 SRT 0.00258 0.43883 41.1609
41 2P8B NSK 0.00000002821 0.55909 44.7154
Pocket No.: 2; Query (leader) PDB : 3R1Z; Ligand: ALA GLU; Similar sites found: 13
This union binding pocket(no: 2) in the query (biounit: 3r1z.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1FDJ 2FP 0.00968 0.40014 1.10193
2 2W68 SIA GAL BGC 0.01355 0.40866 2.05128
3 1ITW ICT 0.01808 0.40116 3.95778
4 5FLJ QUE 0.007491 0.41732 5.37634
5 2ALG DAO 0.01556 0.40215 13.0435
6 2ALG HP6 0.01556 0.40215 13.0435
7 1R6W 164 0.0001487 0.48879 21.118
8 3UXL CFI 0.01056 0.43278 37.467
9 3DG6 MUC 0.00001416 0.5332 38.1471
10 2GGH NLQ 0.00002584 0.52115 38.2586
11 3DGB MUC 0.00000005044 0.64212 39.5288
12 2DW7 SRT 0.01365 0.4014 41.1609
13 2P8B NSK 0.0000003197 0.51245 44.7154
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