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
201.202 n/a O=C(N...
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 62 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 59 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 47 families.
1 3R1Z - ALA GLU n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ALA DGL; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA DGL 1 1
2 ALA ZGL 0.675 0.96875
3 LEU GLU 0.577778 0.882353
4 ALA GLU ASP ASP VAL GLU 0.551724 0.815789
5 ASP GLU 0.533333 0.9375
6 ACE ASP GLU 0.531915 0.909091
7 ALA GLU ALA VAL PRO TRP LYS SER GLU 0.473684 0.911765
8 ALA GLN 0.466667 1
9 ALA LYS GLU LYS SER ASP 0.439394 0.704545
10 LYS GLU LYS 0.438596 0.789474
11 ALA GLU LYS ASP GLU LEU 0.432836 0.738095
12 ARG GLU 0.428571 0.714286
13 ALA GLU THR PHE 0.426471 0.756098
14 DAL DAL 0.425 0.71875
15 ALA GLU ALA ALA GLN ALA 0.415385 0.911765
16 ALA LEU ALA LEU 0.407407 0.852941
17 ILE GLU ILE 0.403509 0.885714
18 GLU ASP LEU 0.403509 0.861111
19 ALA FGA API DAL DAL 0.4 0.911765
Ligand no: 2; Ligand: ALA GLU; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA GLU 1 1
2 ASN GLU 0.622222 0.852941
3 GLU VAL 0.428571 0.909091
4 ALA ALA 0.404762 0.741935
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA DGL; Similar ligands found: 53
No: Ligand Similarity coefficient
1 ALA GLU 0.9624
2 ALA LYS 0.9361
3 HCA 0.9129
4 IN2 0.9080
5 HJ7 0.9025
6 AQK 0.9010
7 DG2 0.9009
8 ALA LEU 0.9009
9 ISJ 0.8963
10 EKN 0.8912
11 FWB 0.8900
12 AOZ 0.8897
13 GLY LEU 0.8885
14 NLG 0.8880
15 CRB 0.8870
16 GLY MET 0.8865
17 CDT 0.8863
18 HCT 0.8862
19 G01 0.8853
20 AE5 0.8850
21 ALA VAL ALA 0.8849
22 ALA PHE 0.8845
23 NLQ 0.8844
24 JAA 0.8836
25 C26 0.8798
26 NIG 0.8787
27 0GY 0.8765
28 5XW 0.8759
29 OKM 0.8754
30 RV1 0.8731
31 NQM 0.8720
32 M5B 0.8702
33 KYN 0.8700
34 3EB 0.8681
35 7QD 0.8680
36 D2G 0.8672
37 3GV 0.8670
38 2BQ 0.8646
39 AVO 0.8645
40 9VZ 0.8642
41 AME 0.8637
42 CSN 0.8630
43 BN1 0.8616
44 692 0.8613
45 BRR 0.8613
46 1OH 0.8612
47 AOR 0.8611
48 N88 0.8598
49 CIL 0.8580
50 D1G 0.8573
51 60L 0.8559
52 DY8 0.8557
53 DEZ 0.8556
Ligand no: 2; Ligand: ALA GLU; Similar ligands found: 81
No: Ligand Similarity coefficient
1 ALA GLN 0.9675
2 ALA DGL 0.9624
3 ALA LYS 0.9464
4 EGV 0.9206
5 ALA ZGL 0.9163
6 NLG 0.9161
7 IN2 0.9136
8 ALA LEU 0.9095
9 AQK 0.9057
10 HS7 0.9052
11 NLQ 0.9031
12 GLY MET 0.9010
13 2C0 0.9008
14 2J3 0.8975
15 C26 0.8974
16 G01 0.8968
17 ASF 0.8963
18 NIG 0.8960
19 G88 0.8937
20 MZM 0.8931
21 ARG 0.8913
22 PA5 0.8909
23 M5B 0.8901
24 F6R 0.8897
25 GVQ 0.8887
26 NBB 0.8868
27 AOR 0.8852
28 VAL LYS 0.8841
29 IPE 0.8820
30 AVO 0.8818
31 DI9 0.8804
32 BGT 0.8801
33 XI7 0.8792
34 GGB 0.8791
35 ALA PHE 0.8788
36 8V0 0.8785
37 DHJ 0.8782
38 HSA 0.8778
39 HCA 0.8777
40 R5P 0.8773
41 0GZ 0.8771
42 GLY LEU 0.8770
43 0GY 0.8770
44 YTZ 0.8765
45 FWB 0.8756
46 NQM 0.8755
47 A5P 0.8752
48 S6P 0.8747
49 M6R 0.8746
50 AE5 0.8746
51 OKM 0.8745
52 JAA 0.8739
53 AME 0.8738
54 ISJ 0.8738
55 DMA 0.8732
56 ALA VAL ALA 0.8730
57 GGG 0.8730
58 CSN 0.8717
59 7QD 0.8711
60 G6Q 0.8708
61 HS6 0.8707
62 M8O 0.8705
63 5TO 0.8702
64 XEN 0.8677
65 IPR 0.8670
66 DG2 0.8663
67 GNR 0.8661
68 CIL 0.8660
69 ILO 0.8648
70 VM1 0.8634
71 692 0.8631
72 S3P 0.8623
73 DY8 0.8622
74 TCO 0.8615
75 6FG 0.8608
76 BZQ 0.8599
77 DI6 0.8560
78 08D 0.8546
79 60L 0.8538
80 ISC 0.8515
81 U7E 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3R1Z; Ligand: ALA DGL; 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: 3r1z.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3R1Z; Ligand: ALA GLU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3r1z.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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