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Receptor
PDB id Resolution Class Description Source Keywords
1IYE 1.82 Å EC: 2.6.1.42 CRYSTAL STRUCTURE OF ESCHELICHIA COLI BRANCHED-CHAIN AMINO ACID AMINOTRANSFERASE ESCHERICHIA COLI AMINOTRANSFERASE HEXAMER PLP
Ref.: CRYSTAL STRUCTURES OF BRANCHED-CHAIN AMINO ACID AMINOTRANSFERASE COMPLEXED WITH GLUTAMATE AND GLUTARATE: TRUE REACTION INTERMEDIATE AND DOUBLE SUBSTRATE RECOGNITION OF THE ENZYME. BIOCHEMISTRY V. 42 3725 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PGU A:513;
B:913;
C:1413;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
378.272 C13 H19 N2 O9 P Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IYE 1.82 Å EC: 2.6.1.42 CRYSTAL STRUCTURE OF ESCHELICHIA COLI BRANCHED-CHAIN AMINO ACID AMINOTRANSFERASE ESCHERICHIA COLI AMINOTRANSFERASE HEXAMER PLP
Ref.: CRYSTAL STRUCTURES OF BRANCHED-CHAIN AMINO ACID AMINOTRANSFERASE COMPLEXED WITH GLUTAMATE AND GLUTARATE: TRUE REACTION INTERMEDIATE AND DOUBLE SUBSTRATE RECOGNITION OF THE ENZYME. BIOCHEMISTRY V. 42 3725 2003
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1I1L - PLP 2ML n/a n/a
2 1IYD - GUA C5 H8 O4 C(CC(=O)O)....
3 1I1M - 4MV C6 H12 O2 CC(C)CCC(=....
4 1IYE - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1I1L - PLP 2ML n/a n/a
2 1IYD - GUA C5 H8 O4 C(CC(=O)O)....
3 1I1M - 4MV C6 H12 O2 CC(C)CCC(=....
4 1IYE - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1I1L - PLP 2ML n/a n/a
2 1IYD - GUA C5 H8 O4 C(CC(=O)O)....
3 1I1M - 4MV C6 H12 O2 CC(C)CCC(=....
4 1IYE - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PGU; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 PDG 1 1
2 PGU 1 1
3 QLP 0.865672 0.938462
4 N5F 0.84058 0.983871
5 PY5 0.820895 0.9375
6 7XF 0.797101 0.967742
7 LPI 0.785714 0.895522
8 PPD 0.779412 0.967213
9 PY6 0.774648 0.909091
10 PLS 0.764706 0.935484
11 ORX 0.763889 0.952381
12 C6P 0.753623 0.935484
13 PE1 0.753425 0.952381
14 PL4 0.733333 0.952381
15 76U 0.702703 0.952381
16 PDA 0.685714 0.888889
17 PDD 0.685714 0.888889
18 PP3 0.685714 0.888889
19 TLP 0.666667 0.888889
20 2BK 0.666667 0.888889
21 2BO 0.666667 0.888889
22 AQ3 0.658537 0.878788
23 ILP 0.653333 0.890625
24 EA5 0.649351 0.953125
25 PLG 0.619718 0.935484
26 IN5 0.619718 0.857143
27 KAM 0.609756 0.921875
28 IK2 0.608108 0.892308
29 PPE 0.589744 0.983871
30 CBA 0.589744 0.848485
31 PLA 0.584416 0.907692
32 PMG 0.582278 0.938462
33 P1T 0.573333 0.892308
34 5PA 0.558442 0.921875
35 33P 0.545455 0.84375
36 PSZ 0.53012 0.785714
37 PXP 0.529412 0.774194
38 HEY 0.518072 0.9375
39 3LM 0.511905 0.826087
40 PMH 0.5 0.688312
41 PMP 0.5 0.83871
42 PXG 0.494253 0.846154
43 RW2 0.494253 0.865672
44 7TS 0.493976 0.696203
45 GT1 0.492958 0.69697
46 DCS 0.488095 0.75
47 PL2 0.488095 0.823529
48 PL6 0.481928 0.825397
49 9YM 0.454545 0.820895
50 PL8 0.43956 0.819444
51 CAN PLP 0.433333 0.893939
52 1D0 0.431579 0.838235
53 7B9 0.430108 0.855072
54 PLR 0.428571 0.68254
55 PPG 0.423913 0.892308
56 PLP 2KZ 0.423529 0.815385
57 F0G 0.421687 0.75
58 KOU 0.416667 0.8125
59 0JO 0.409639 0.731343
60 Z98 0.409091 0.846154
61 RMT 0.404255 0.779412
62 PUS 0.402174 0.702703
63 FEV 0.4 0.705882
64 P0P 0.4 0.725806
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1IYE; Ligand: PGU; Similar sites found with APoc: 98
This union binding pocket(no: 1) in the query (biounit: 1iye.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 5N53 8NB None
2 2BOS GLA GAL GLC NBU None
3 2BOS GLA GAL GLC None
4 5OFW 9TW 0.896861
5 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 1.2945
6 5CGE 51F 1.44404
7 4JUI EGR 1.61812
8 4JOB TLA 1.61812
9 4TXJ THM 1.68919
10 1J6W MET 1.71429
11 4DD8 BAT 1.92308
12 3WMX THR 1.94175
13 3FJG 3PG 1.99203
14 3U40 ADN 2.06612
15 3QPB URA 2.12766
16 1ZOS MTM 2.17391
17 6EK3 OUL 2.26244
18 6AM8 TRP 2.26537
19 1ODJ GMP 2.55319
20 5TBS ADE 2.78746
21 4IF4 BEF 2.88462
22 3KVY URA 2.91262
23 5IFK HPA 2.91262
24 2GJP MAL 2.91262
25 1IT7 GUN 2.91262
26 2AZC 3TL 3.0303
27 1D1Q 4NP 3.10559
28 5OCG 9R5 3.1746
29 2CUN 3PG 3.23625
30 2BS3 CIT 3.34728
31 3LGS ADE 3.37079
32 3LGS SAH 3.37079
33 4FK7 P34 3.49345
34 5F7J ADE 3.55987
35 5A1S FLC 3.55987
36 1JE1 GMP 3.81356
37 2B99 RDL 3.84615
38 1QPR PHT 3.87324
39 1OFL NGK GCD 3.8835
40 1I0B PEL 3.8835
41 3FZG SAM 4
42 1C3X 8IG 4.13534
43 1NT4 G1P 4.20712
44 6C5F 7L9 4.2735
45 4DA6 GA2 4.34783
46 2HK9 ATR 4.36364
47 5ZI9 FLC 4.61538
48 2O1C PPV 4.66667
49 1Z34 2FD 4.68085
50 1XX6 ADP 4.71204
51 1VHW ADN 4.74308
52 3A1I UNU 4.85437
53 3EUF BAU 4.85437
54 1CT9 GLN 4.85437
55 1NW4 IMH 5.07246
56 6F4W FMC 5.15021
57 3B8I OXL 5.22648
58 3ITJ CIT 5.50162
59 1G2O IMH 5.59701
60 1QO0 BMD 5.61225
61 3THR C2F 5.80205
62 4USI AKG 5.84416
63 1VMK GUN 6.14887
64 2X1E X1E 6.14887
65 3BJE URA 6.47249
66 1W55 C 6.47249
67 1RJW ETF 6.47249
68 1NE7 AGP 6.57439
69 5A2Z GTP 6.79612
70 5LX6 78P 6.80628
71 1S9A BEZ 7.00389
72 3K5I AIR 7.11974
73 3HQP FDP 7.11974
74 5EVY SAL 7.44337
75 2ZQO NGA 7.69231
76 2AGC DAO 8.64198
77 2P4S DIH 8.73786
78 1Y7P RIP 8.96861
79 2POC UD1 9.06149
80 4G05 JZ3 9.06149
81 1CZA G6P 9.70874
82 2VAR AMP 9.70874
83 3HP8 SUC 10
84 2X52 GYT 10.5263
85 6BHV DQV 10.7011
86 4YJK URA 11.1111
87 3IWD M2T 11.2903
88 5A96 GTP 13.253
89 5YSI NCA 14.4737
90 2RI1 GLP 14.8936
91 3PCJ INO 16
92 1I2L DCS 17.4721
93 2GUC MAN 18.0328
94 2GUD MAN 18.0328
95 2AC7 ADN 20
96 1SQL GUN 21.2329
97 5K3W PLP 32.9073
98 3DAA PDD 49.8195
Pocket No.: 2; Query (leader) PDB : 1IYE; Ligand: PGU; 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: 1iye.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1IYE; Ligand: PGU; Similar sites found with APoc: 50
This union binding pocket(no: 3) in the query (biounit: 1iye.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 5C9P FUC 1.2945
2 1V6A TRE 1.94175
3 1XNK XS2 2.04082
4 1JT2 FER 2.23881
5 4M8D 23J 2.28137
6 2BOY BHO 2.3622
7 3RF4 FUN 2.58621
8 4XPQ FUL 2.589
9 3I7S PYR 2.73973
10 4WBD CIT 2.91262
11 1TMX BEZ 3.07167
12 6CWH 6LA 3.2967
13 5NM7 GLY 3.38346
14 6FA4 D1W 3.46821
15 3AJ4 SEP 3.57143
16 2H92 C5P 3.65297
17 3P0F BAU 3.7037
18 1IXI 2HP 3.8835
19 4UMJ BFQ 4.05405
20 1LK7 DER 4.36681
21 5JNW 6LJ 4.40252
22 1F8Y 5MD 4.4586
23 1KPH SAH 4.87805
24 4E3Q PMP 5.17799
25 1Q5H DUD 5.44218
26 2B6N ALA PRO THR 5.7554
27 1ZGS XMM 5.82524
28 4I9A NCN 6.14887
29 3IB1 IMN 6.14887
30 3O5X JZG 6.15942
31 3LM9 ADP 6.62252
32 2F2H XTG 7.11974
33 1KPG SAH 7.31707
34 2J5V PCA 7.44337
35 5EVY FAD 7.44337
36 3HGM ATP 7.48299
37 4L80 OXL 7.76699
38 4ZNO SUC 8.35821
39 2C5S AMP 8.41424
40 1KDO C 8.81057
41 3VY6 BGC BGC 9.92908
42 6GMN F4E 10.5769
43 2GMP NAG MAN 10.7143
44 6G47 SIA 11.9617
45 1NXJ TLA 15.3005
46 3E4O SIN 15.4098
47 2NU5 NAG 18.0328
48 2NUO BGC 18.0328
49 2HYR BGC GLC 18.0328
50 2HYQ MAN MAN 18.0328
Pocket No.: 4; Query (leader) PDB : 1IYE; Ligand: PGU; 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: 1iye.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1IYE; Ligand: PGU; Similar sites found with APoc: 30
This union binding pocket(no: 5) in the query (biounit: 1iye.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 5KK4 44E None
2 4RLQ 3SK 2.26537
3 3BY9 SIN 2.69231
4 3LN9 FLC 2.8777
5 5LY1 PPI 2.91262
6 4XDA ADP 2.91262
7 1RZM E4P 2.91262
8 2OWZ CIT 3.23625
9 3VSE SAH 3.23625
10 2VL1 GLY GLY 3.23625
11 3FXU TSU 3.27869
12 4R5Z PMP 3.55987
13 5ZHW DAL DAL 3.94737
14 3L1N PLM 5.15464
15 5U61 7WG 5.19031
16 3LEK BCW 5.22876
17 4LO2 GAL BGC 5.40541
18 5XQL C2E 5.49828
19 1WPQ 13P 5.50162
20 1XPJ TLA 5.55556
21 1BW9 NAD 6.14887
22 6EGU 43Y 6.79612
23 1WZ1 DNS 7.31707
24 5E58 CPZ 8.09062
25 3PA8 621 9.05512
26 5MST FUM 9.70874
27 4TQK NAG 10.6796
28 2GMM MAN MAN 10.7143
29 2GNK ATP 12.5
30 5X7Q GLC GLC 12.6214
Pocket No.: 6; Query (leader) PDB : 1IYE; Ligand: PGU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1iye.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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