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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 2 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 GGL 1 1
2 GLU 1 1
3 DGL 1 1
4 DGN 0.62963 0.821429
5 GLN 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 NPI 0.53125 0.923077
11 HGA 0.53125 0.666667
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 NVA 0.5 0.740741
17 API 0.5 0.884615
18 DAS 0.481481 0.846154
19 ASP 0.481481 0.846154
20 TNA 0.463415 0.685714
21 DBB 0.461538 0.692308
22 ABA 0.461538 0.692308
23 DSN 0.461538 0.655172
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 C2N 0.444444 0.666667
31 CYS 0.444444 0.642857
32 NLE 0.4375 0.689655
33 2HG 0.433333 0.653846
34 S2G 0.433333 0.653846
35 ASN 0.428571 0.677419
36 26P 0.428571 0.857143
37 3GC 0.425 0.705882
38 DLY 0.424242 0.666667
39 MED 0.424242 0.625
40 MET 0.424242 0.625
41 MSE 0.424242 0.606061
42 BIX 0.418605 0.631579
43 MF3 0.416667 0.625
44 CBH 0.414634 0.774194
45 DHH 0.411765 0.851852
46 LYS 0.411765 0.645161
47 SHR 0.409091 0.774194
48 2NP 0.405405 0.71875
49 AS2 0.4 0.84
50 5OY 0.4 0.648649
51 ONH 0.4 0.611111
52 2JJ 0.4 0.648649
53 LEU 0.4 0.642857
Ligand no: 2; Ligand: UMA; Similar ligands found: 62
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 UD1 0.690265 0.985507
8 UD2 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 F5G 0.61157 0.985507
15 F5P 0.598361 0.971429
16 UD4 0.598361 0.971429
17 GDU 0.598214 0.971014
18 UPG 0.598214 0.971014
19 UFM 0.598214 0.971014
20 GUD 0.598214 0.971014
21 UDZ 0.592 0.881579
22 UAG API 0.581699 0.883117
23 U22 0.576642 0.8625
24 UPF 0.568965 0.917808
25 U2F 0.568965 0.917808
26 UGA 0.559322 0.956522
27 UGB 0.559322 0.956522
28 UDX 0.555556 0.942857
29 UAD 0.555556 0.942857
30 UFG 0.555556 0.917808
31 UDM 0.54918 0.943662
32 12V 0.547619 0.930556
33 HWU 0.547619 0.930556
34 USQ 0.546219 0.825
35 UMA FGA LYS DAL DAL 0.539877 0.85
36 G3N 0.528926 0.916667
37 UDP 0.513761 0.914286
38 UTP 0.513514 0.914286
39 UD0 0.513333 0.871795
40 URM 0.504202 0.929577
41 660 0.504202 0.929577
42 4RA 0.5 0.883117
43 IUG 0.492424 0.814815
44 UPU 0.491379 0.942029
45 3UC 0.488 0.917808
46 UNP 0.486957 0.888889
47 UPP 0.483333 0.915493
48 UDH 0.471074 0.844156
49 2QR 0.463087 0.85
50 U 0.458716 0.9
51 U5P 0.458716 0.9
52 2KH 0.444444 0.888889
53 C5G 0.440945 0.917808
54 44P 0.433628 0.876712
55 Y6W 0.428571 0.891892
56 2GW 0.425373 0.930556
57 UDP UDP 0.422414 0.885714
58 491 0.419643 0.728571
59 1GW 0.404255 0.893333
60 UP5 0.401408 0.833333
61 CSV 0.4 0.855263
62 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 with APoc: 77
This union binding pocket(no: 1) in the query (biounit: 2jfn.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5I8F ML1 None
2 2BHW NEX None
3 3L0E G58 1.58103
4 1PCA CIT 2.10526
5 5FAG PPI 2.10526
6 5DRB 5FJ 2.10526
7 5M67 ADE 2.10526
8 3KMZ EQO 2.25564
9 5AOG IAC 2.45614
10 1B7H LYS NLE LYS 2.45614
11 5LX9 OLB 2.45614
12 3GWT 066 2.45614
13 4DE3 DN8 2.6616
14 4DE2 DN3 2.6616
15 3RSJ NGA GAL SIA 2.80702
16 6FX0 E9T 2.80702
17 1M2Z BOG 3.11284
18 4NAT ADP 3.125
19 4NAT 2W5 3.125
20 2HHP FLC 3.15789
21 6MVU K4V 3.15789
22 3V49 PK0 3.38346
23 2BCG GER 3.50877
24 5OLK DTP 3.50877
25 1TMX HGX 3.50877
26 2AX9 BHM 3.51562
27 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 3.76569
28 6CB2 OLC 4.21053
29 5F1R 42O 4.21941
30 5D9J 0N8 4.27807
31 1TV5 N8E 4.5614
32 5NM7 GLY 4.88722
33 3TDC 0EU 4.91228
34 2Z49 AMG 4.91228
35 3ND6 ATP 4.91228
36 5IM3 DTP 5.26316
37 1QXA GLY GLY GLY 5.53191
38 6CHP F0Y 5.59006
39 5AZC PGT 5.61404
40 1UOU CMU 5.61404
41 5OKL PAM 5.61404
42 1HBK MYR 5.61798
43 3IPQ 965 5.65371
44 3ZLR X0B 5.6962
45 3QX9 ATP 5.7971
46 4KBB BGC GAL SIA NGA GAL SIA 5.88235
47 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 5.96491
48 4F8L AES 6.2069
49 1DTL BEP 6.21118
50 2Q2Y MKR 6.31579
51 2Q2Y ADP 6.31579
52 4IAE 1DX 6.34921
53 6BR8 6OU 6.34921
54 4YEF 4CQ 6.74157
55 5O0B 9FE 6.79012
56 1UHK CZN 6.80628
57 1NF8 BOG 7.24638
58 5MZI FYK 7.36842
59 1RJ9 GCP 8.07018
60 4LY9 1YY 8.07018
61 4LY9 S6P 8.07018
62 1YOK P6L 8.59375
63 1YUC EPH 8.62745
64 1PVC ILE SER GLU VAL 8.82353
65 1ZDU P3A 8.97959
66 2WU6 DKI 9.12281
67 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 9.18367
68 5TCI MLI 9.82456
69 3UC5 ATP 10.1911
70 3RV5 DXC 11.236
71 3SJK LYS PRO VAL LEU ARG THR ALA 12.1053
72 3QUZ QUV 15.1515
73 1JGS SAL 16.6667
74 1GXU 2HP 17.5824
75 1BRW URA 19.6491
76 1Z0N BCD 20.8333
77 4OGQ 7PH 21.25
Pocket No.: 2; Query (leader) PDB : 2JFN; Ligand: GLU; Similar sites found with APoc: 106
This union binding pocket(no: 2) in the query (biounit: 2jfn.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 6FHQ DE5 None
2 1LOJ URI None
3 4WQQ MAN None
4 3LA3 2FT 1.23457
5 6BJO DUY 1.40351
6 3PMA SCR 1.5444
7 2J9L ATP 1.62162
8 1SL6 GAL NDG FUC 1.63043
9 1PWB GLC 1.69492
10 1R37 NAD 1.75439
11 2PHX MAN MAN MAN MAN 1.98413
12 1Q8V MAN MAN MAN 1.98413
13 1UY4 XYP XYP XYP XYP 2.06897
14 4YRD 3IT 2.10526
15 5LQ8 GB 2.12766
16 5CMK GLU 2.3166
17 2GJ8 ALF GDP 2.32558
18 5LYR MAN MNM 2.33766
19 4XFR CIT 2.45614
20 2DVZ GLU 2.45614
21 4MZU TDR 2.45614
22 2Q4W FAD 2.48092
23 2MSB NAG BMA MAN MAN MAN MAN MAN 2.6087
24 3DUV KDO 2.67176
25 2RGO FAD 2.80702
26 1YKF NAP 2.80702
27 6C4A PYR 2.94118
28 1A0J BEN 3.13901
29 2OYS FMN 3.15789
30 1SQS TLA 3.15789
31 1LCF OXL 3.15789
32 6HKE MLT 3.15789
33 6HKE LMR 3.15789
34 2WME NAP 3.15789
35 4Z7X 3CX 3.15789
36 3DDN HPV 3.15789
37 6HQD SRT 3.15789
38 2GUC MAN 3.27869
39 4B4Q A2G GAL NAG FUC GAL GLC 3.31126
40 2XOC ADE 3.44828
41 5E9H MLI 3.50877
42 1P3D ANP 3.50877
43 3HAZ NAD 3.50877
44 4UTG ANP 3.50877
45 4AUT FAD 3.85965
46 4P8K 38C 3.85965
47 4P8K FAD 3.85965
48 4O48 ASP 3.85965
49 5WS9 AMP 3.85965
50 5TQZ GLC 4
51 1QPB TPP 4.21053
52 1TB3 FMN 4.21053
53 6BWL NAD 4.21053
54 5NC1 NAG 4.21941
55 6CI9 F3V 4.2471
56 3IAE D7K 4.5614
57 2UZ1 TPP 4.5614
58 3PT9 SAH 4.5614
59 1KOJ PAN 4.5614
60 3IP8 B85 4.83871
61 5UXH GFB 4.91228
62 1F0X FAD 4.91228
63 2O2C G6Q 4.91228
64 5HV7 RBL 5.26316
65 3IID APR 5.61404
66 5L2M 6ZY 5.61404
67 2POC BG6 5.96491
68 2C42 TPP 5.96491
69 2C42 PYR 5.96491
70 1VBO MAN 6.04027
71 1VBO MAN MAN MAN 6.04027
72 1PR9 NAP 6.14754
73 3T6E UQ9 6.20155
74 2ZJ3 G6P 6.31579
75 1RYO OXL 6.31579
76 1AL8 DHP 6.31579
77 1Z3C SA8 6.31579
78 4JWJ SAH 7.01754
79 1I7M PUT 7.11611
80 3DZ6 PUT 7.11611
81 2I0K FAD 7.36842
82 4URF 1PS 7.66129
83 3E7O 35F 7.7193
84 2HIM ASN 8.07018
85 2HIM ASP 8.07018
86 4W6Z 8ID 8.07018
87 2XKO AKG 8.55856
88 2JDU MFU 8.69565
89 1UKZ AMP 8.86699
90 3L6C MLI 9.12281
91 2FMD MAN MAN 9.16667
92 5ME4 HP4 9.47368
93 4PTN PYR 10.1754
94 2XSB GDL 10.5263
95 3ZGE ASP 11.5789
96 1QO0 BMD 12.2449
97 2AK3 AMP 12.3894
98 2RGH FAD 12.9825
99 5WHU SIA GAL GLC 13.4228
100 5WHU SIA 13.4228
101 5KY9 GDP 15.0877
102 5KXQ GDP 15.0877
103 2DX7 CIT 20.7018
104 4UXH T5A 21.7391
105 5HRA DAS 22.1277
106 5B19 TLA 26.2931
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