Receptor
PDB id Resolution Class Description Source Keywords
2JFN 1.9 Å EC: 5.1.1.3 CRYSTAL STRUCTURE OF ESCHERICHIA COLI GLUTAMATE RACEMASE IN COMPLEX WITH L-GLUTAMATE AND ACTIVATOR UDP-MURNAC-ALA ESCHERICHIA COLI CELL WALL ISOMERASE CELL SHAPE UDP- MURNAC-ALA PEPTIDOGLYCAN BIOSYNTHESIS GLUTAMATE RACEMASE PEPTIDOGLYCAN SYNTHESIS
Ref.: EXPLOITATION OF STRUCTURAL AND REGULATORY DIVERSITY IN GLUTAMATE RACEMASES NATURE V. 447 817 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLU A:1287;
Valid;
none;
submit data
147.129 C5 H9 N O4 C(CC(...
UMA A:1286;
Valid;
none;
submit data
750.494 C23 H36 N4 O20 P2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JFN 1.9 Å EC: 5.1.1.3 CRYSTAL STRUCTURE OF ESCHERICHIA COLI GLUTAMATE RACEMASE IN COMPLEX WITH L-GLUTAMATE AND ACTIVATOR UDP-MURNAC-ALA ESCHERICHIA COLI CELL WALL ISOMERASE CELL SHAPE UDP- MURNAC-ALA PEPTIDOGLYCAN BIOSYNTHESIS GLUTAMATE RACEMASE PEPTIDOGLYCAN SYNTHESIS
Ref.: EXPLOITATION OF STRUCTURAL AND REGULATORY DIVERSITY IN GLUTAMATE RACEMASES NATURE V. 447 817 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2JFN - UMA C23 H36 N4 O20 P2 C[C@@H](C(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2JFN - UMA C23 H36 N4 O20 P2 C[C@@H](C(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2JFN - UMA C23 H36 N4 O20 P2 C[C@@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLU; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU 1 1
2 DGL 1 1
3 GGL 1 1
4 GLN 0.62963 0.821429
5 DGN 0.62963 0.821429
6 ONL 0.586207 0.821429
7 UN1 0.566667 0.96
8 11C 0.566667 0.96
9 HCS 0.555556 0.714286
10 HGA 0.53125 0.666667
11 NPI 0.53125 0.923077
12 HSE 0.518519 0.758621
13 DAB 0.518519 0.666667
14 MEQ 0.515152 0.71875
15 3O3 0.513514 0.727273
16 API 0.5 0.884615
17 NVA 0.5 0.740741
18 ASP 0.481481 0.846154
19 DAS 0.481481 0.846154
20 TNA 0.463415 0.685714
21 ABA 0.461538 0.692308
22 DSN 0.461538 0.655172
23 DBB 0.461538 0.692308
24 SER 0.461538 0.655172
25 RGP 0.459459 0.648649
26 ORN 0.451613 0.689655
27 HOZ 0.451613 0.666667
28 AE5 0.447368 0.727273
29 DCY 0.444444 0.642857
30 CYS 0.444444 0.642857
31 C2N 0.444444 0.666667
32 NLE 0.4375 0.689655
33 S2G 0.433333 0.653846
34 2HG 0.433333 0.653846
35 ASN 0.428571 0.677419
36 26P 0.428571 0.857143
37 3GC 0.425 0.705882
38 MET 0.424242 0.625
39 MSE 0.424242 0.606061
40 DLY 0.424242 0.666667
41 MED 0.424242 0.625
42 BIX 0.418605 0.631579
43 MF3 0.416667 0.625
44 CBH 0.414634 0.774194
45 LYS 0.411765 0.645161
46 DHH 0.411765 0.851852
47 SHR 0.409091 0.774194
48 2NP 0.405405 0.71875
49 LEU 0.4 0.642857
50 5OY 0.4 0.648649
51 AS2 0.4 0.84
52 2JJ 0.4 0.648649
53 ONH 0.4 0.611111
Ligand no: 2; Ligand: UMA; Similar ligands found: 61
No: Ligand ECFP6 Tc MDL keys Tc
1 UMA 1 1
2 EPZ 0.861111 1
3 UAG 0.822581 0.945205
4 EEB 0.803571 0.985714
5 UML 0.75 0.884615
6 EPU 0.697479 0.957747
7 UD2 0.690265 0.985507
8 UD1 0.690265 0.985507
9 HP7 0.635593 0.971014
10 MJZ 0.630252 0.943662
11 U21 0.62406 0.884615
12 U20 0.62406 0.884615
13 UD7 0.621849 0.985507
14 UD4 0.598361 0.971429
15 GDU 0.598214 0.971014
16 UPG 0.598214 0.971014
17 UFM 0.598214 0.971014
18 GUD 0.598214 0.971014
19 UDZ 0.592 0.881579
20 UAG API 0.578947 0.894737
21 U22 0.576642 0.8625
22 U2F 0.568965 0.917808
23 UPF 0.568965 0.917808
24 UGB 0.559322 0.956522
25 UGA 0.559322 0.956522
26 UDX 0.555556 0.942857
27 UFG 0.555556 0.917808
28 UAD 0.555556 0.942857
29 UDM 0.54918 0.943662
30 HWU 0.547619 0.930556
31 12V 0.547619 0.930556
32 USQ 0.546219 0.825
33 UMA FGA LYS DAL DAL 0.54321 0.871795
34 G3N 0.528926 0.916667
35 UDP 0.513761 0.914286
36 UTP 0.513514 0.914286
37 UD0 0.513333 0.871795
38 660 0.504202 0.929577
39 URM 0.504202 0.929577
40 4RA 0.5 0.883117
41 IUG 0.492424 0.814815
42 UPU 0.491379 0.942029
43 3UC 0.488 0.917808
44 UNP 0.486957 0.888889
45 UPP 0.483333 0.915493
46 UDH 0.471074 0.844156
47 2QR 0.463087 0.85
48 U5P 0.458716 0.9
49 UDP GAL 0.456 0.942857
50 2KH 0.444444 0.888889
51 C5G 0.440945 0.917808
52 44P 0.433628 0.876712
53 Y6W 0.428571 0.891892
54 2GW 0.425373 0.930556
55 UDP UDP 0.422414 0.885714
56 491 0.419643 0.728571
57 PMP UD1 0.405063 0.846154
58 1GW 0.404255 0.893333
59 UP5 0.401408 0.833333
60 CSV 0.4 0.855263
61 CSQ 0.4 0.855263
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JFN; Ligand: UMA; Similar sites found: 24
This union binding pocket(no: 1) in the query (biounit: 2jfn.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1PCA CIT 0.004173 0.41584 2.10526
2 5AOG IAC 0.01205 0.45061 2.45614
3 1B7H LYS NLE LYS 0.01036 0.42589 2.45614
4 3RSJ NGA GAL SIA 0.004071 0.43954 2.80702
5 1M2Z BOG 0.01627 0.40875 3.11284
6 4NAT ADP 0.02185 0.43958 3.125
7 2HHP FLC 0.002652 0.50156 3.15789
8 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.01505 0.41225 3.76569
9 3TDC 0EU 0.0003345 0.54168 4.91228
10 1QXA GLY GLY GLY 0.02579 0.4097 5.53191
11 1UOU CMU 0.005051 0.40522 5.61404
12 3QX9 ATP 0.01876 0.40229 5.7971
13 4KBB BGC GAL SIA NGA GAL SIA 0.007303 0.41456 5.88235
14 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.01448 0.41875 5.96491
15 2Q2Y MKR 0.04893 0.41781 6.31579
16 2Q2Y ADP 0.04893 0.41781 6.31579
17 4YEF 4CQ 0.02048 0.40777 6.74157
18 1NF8 BOG 0.02217 0.40405 7.24638
19 3RV5 DXC 0.0002672 0.41419 11.236
20 3SJK LYS PRO VAL LEU ARG THR ALA 0.01435 0.40931 12.1053
21 1JGS SAL 0.005907 0.44583 16.6667
22 1GXU 2HP 0.01006 0.40965 17.5824
23 5H4I 7HQ 0.01205 0.41999 18.8679
24 1BRW URA 0.0007227 0.47338 19.6491
Pocket No.: 2; Query (leader) PDB : 2JFN; Ligand: GLU; Similar sites found: 43
This union binding pocket(no: 2) in the query (biounit: 2jfn.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WQQ MAN 0.01603 0.40195 None
2 3LA3 2FT 0.01405 0.40457 1.23457
3 3PMA SCR 0.006766 0.41134 1.5444
4 2J9L ATP 0.01383 0.40327 1.62162
5 1R37 NAD 0.03694 0.40258 1.75439
6 1UY4 XYP XYP XYP XYP 0.01673 0.40314 2.06897
7 4YRD 3IT 0.01034 0.4164 2.10526
8 1F8I SIN 0.005018 0.42503 2.45614
9 4XFR CIT 0.01236 0.41622 2.45614
10 2DVZ GLU 0.008274 0.40506 2.45614
11 2MSB NAG BMA MAN MAN MAN MAN MAN 0.01137 0.40371 2.6087
12 2VUZ NAG BMA NAG MAN MAN NAG NAG 0.01611 0.40171 3.10078
13 1SQS TLA 0.0002441 0.49515 3.15789
14 1LCF OXL 0.00801 0.42117 3.15789
15 4Z7X 3CX 0.01652 0.40658 3.15789
16 3HY9 098 0.01562 0.40248 3.16742
17 2GUC MAN 0.007947 0.40901 3.27869
18 4B4Q A2G GAL NAG FUC GAL GLC 0.01366 0.40355 3.31126
19 5E9H MLI 0.009139 0.41394 3.50877
20 2VQO TFG 0.009689 0.40624 3.85965
21 5TQZ GLC 0.008053 0.41218 4
22 1TB3 FMN 0.01458 0.41883 4.21053
23 3IP8 B85 0.004883 0.41577 4.83871
24 2C42 PYR 0.02974 0.40305 5.96491
25 1VBO MAN 0.002464 0.44135 6.04027
26 1VBO MAN MAN MAN 0.003909 0.43436 6.04027
27 1PR9 NAP 0.03943 0.40007 6.14754
28 2ZJ3 G6P 0.01297 0.40819 6.31579
29 1RYO OXL 0.01266 0.40661 6.31579
30 1I7M PUT 0.007882 0.41844 7.11611
31 3DZ6 PUT 0.01363 0.40234 7.11611
32 3E7O 35F 0.03398 0.40124 7.7193
33 4W6Z 8ID 0.03683 0.40465 8.07018
34 2XKO AKG 0.01674 0.40086 8.55856
35 1UKZ AMP 0.0113 0.41112 8.86699
36 3L6C MLI 0.01755 0.40548 9.12281
37 4PTN PYR 0.01831 0.40137 10.1754
38 2XSB GDL 0.009714 0.40618 10.5263
39 3ZGE ASP 0.009552 0.40702 11.5789
40 1QO0 BMD 0.01356 0.40119 12.2449
41 2DX7 CIT 0.00005456 0.48379 20.7018
42 5HRA DAS 0.00007028 0.49085 22.1277
43 5B19 TLA 0.00002146 0.53338 26.2931
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