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Receptor
PDB id Resolution Class Description Source Keywords
1I7Q 1.95 Å EC: 4.1.3.27 ANTHRANILATE SYNTHASE FROM S. MARCESCENS SERRATIA MARCESCENS ANTHRANILATE SYNTHASE GLUTAMYL THIOESTER ANTHRANILATE BIOSCHORISMATE BINDING LYASE
Ref.: THE STRUCTURES OF ANTHRANILATE SYNTHASE OF SERRATIA MARCESCENS CRYSTALLIZED IN THE PRESENCE OF (I) ITS SUBSTRATES, CHORISMATE AND GLUTAMINE, AND A PRODUCT GLUTAMATE, AND (II) ITS END-PRODUCT INHIBITOR, L-TR PROC.NATL.ACAD.SCI.USA V. 98 6021
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEZ A:1501;
C:1502;
Valid;
Valid;
none;
none;
submit data
122.121 C7 H6 O2 c1ccc...
MG A:1701;
C:1702;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
PYR A:1601;
C:1602;
Valid;
Valid;
none;
none;
submit data
88.062 C3 H4 O3 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1I7Q 1.95 Å EC: 4.1.3.27 ANTHRANILATE SYNTHASE FROM S. MARCESCENS SERRATIA MARCESCENS ANTHRANILATE SYNTHASE GLUTAMYL THIOESTER ANTHRANILATE BIOSCHORISMATE BINDING LYASE
Ref.: THE STRUCTURES OF ANTHRANILATE SYNTHASE OF SERRATIA MARCESCENS CRYSTALLIZED IN THE PRESENCE OF (I) ITS SUBSTRATES, CHORISMATE AND GLUTAMINE, AND A PRODUCT GLUTAMATE, AND (II) ITS END-PRODUCT INHIBITOR, L-TR PROC.NATL.ACAD.SCI.USA V. 98 6021
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1I7Q - PYR C3 H4 O3 CC(=O)C(=O....
2 1I7S - TRP C11 H12 N2 O2 c1ccc2c(c1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1I1Q - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 1I7Q - PYR C3 H4 O3 CC(=O)C(=O....
3 1I7S - TRP C11 H12 N2 O2 c1ccc2c(c1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1I1Q - TRP C11 H12 N2 O2 c1ccc2c(c1....
2 1I7Q - PYR C3 H4 O3 CC(=O)C(=O....
3 1I7S - TRP C11 H12 N2 O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BEZ; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 BEZ 1 1
2 8OZ 0.517241 0.625
3 8G0 0.481481 0.714286
4 1Y6 0.464286 0.666667
5 NIO 0.433333 0.625
6 PHB 0.428571 0.625
7 PHT 0.423077 0.625
8 3HB 0.419355 0.625
9 MBO 0.413793 0.769231
10 4MA 0.413793 0.909091
11 Z82 0.413793 0.666667
12 174 0.413793 0.666667
13 3BZ 0.40625 0.666667
Ligand no: 2; Ligand: PYR; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 PYR 1 1
2 ACY 0.636364 0.636364
3 OXD 0.545455 0.642857
4 F50 0.428571 0.6
5 2KT 0.411765 0.733333
6 AAE 0.411765 0.625
7 KIV 0.411765 0.785714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1I7Q; Ligand: PYR; Similar sites found with APoc: 109
This union binding pocket(no: 1) in the query (biounit: 1i7q.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3B1F NAD 2.41379
2 4RLQ 3SK 3.10881
3 5OE4 3UK 3.10881
4 2Q1W NAD 3.3033
5 1EDO NAP 3.62694
6 2QXL ATP 3.62694
7 5EPO NAP 3.62694
8 3UMV FAD 3.62694
9 1NLU IVA PHI TYB 3.62694
10 5LU5 M7P 4.06091
11 4KWI 1TJ 4.14508
12 4KWI NAP 4.14508
13 3SJ7 NDP 4.14508
14 3CTY FAD 4.14508
15 1PR9 NAP 4.14508
16 2PV7 NAD 4.14508
17 3VPH NAD 4.14508
18 3VPH OXM 4.14508
19 1O51 ADP 4.38596
20 2Q8Z NUP 4.38596
21 6FYZ EBE 4.55696
22 1GQ2 NAP 4.66321
23 3SJU NDP 4.66321
24 4K2M O1G 4.66321
25 5M3E APR 4.84848
26 2DFV NAD 4.89914
27 4YKG FAD 5.00963
28 2HNK SAH 5.02092
29 1YNQ NDP 5.04732
30 3TN7 NJP 5.05837
31 2ZXI FAD 5.18135
32 4U7W NDP 5.18135
33 3P3G 3P3 5.18135
34 3P3G UKW 5.18135
35 5YSN 5AD 5.18135
36 5XDT ZI7 5.19481
37 2BD0 NAP 5.32787
38 2HJR APR 5.69948
39 5N9X 8QN 5.69948
40 4USR FAD 5.69948
41 4R74 F6P 5.69948
42 5JDI NAP 5.90278
43 3UBM COA 5.92105
44 1X1T NAD 6.21762
45 5G09 6DF 6.21762
46 2D2I NAP 6.31579
47 3FRK TQP 6.43432
48 4JD3 COA 6.51558
49 4JD3 PLM 6.51558
50 5A0R ACE GLU VAL ASN PRO 6.73575
51 1LVW TYD 7.11864
52 5DK4 ATP 7.25389
53 2RDQ AKG 7.25389
54 2O3Z AI7 7.38007
55 3RFV 15L 7.77202
56 3RFV NAI 7.77202
57 5BSR AMP 7.77202
58 1GEE NAD 7.77202
59 3B8X G4M 7.77202
60 1VL8 NAP 8.29016
61 5X8G S0N 8.29016
62 5K8B PDG 8.29016
63 4D8N 0HM 8.29016
64 1W0H AMP 8.29016
65 5WM2 AMP 8.29016
66 5MZY 8EZ 8.29016
67 5H81 NAP 8.29016
68 3NUB UD0 8.35655
69 1GRN AF3 8.37696
70 5WQP NAP 8.54701
71 5WQP NCA 8.54701
72 4L9Z COA 8.80829
73 4YMH SAH 8.80829
74 2CVQ NDP 8.8632
75 1DZK PRZ 8.9172
76 1XG5 NAP 8.96057
77 1H5T DAU 9.05588
78 1H5S TMP 9.05588
79 1H5R THM 9.05588
80 5T9E NAP 9.32642
81 3RUV ANP 9.84456
82 4CQM NAP 10.3448
83 2QZS ADP 10.3627
84 2QZS GLC 10.3627
85 2QZS 250 10.3627
86 5U3B 7TD 10.3679
87 5Y0Q APC 10.3687
88 4L8V NAP 10.6825
89 5EY9 5SV 10.8808
90 1OFD FMN 10.8808
91 1XKQ NDP 11.399
92 4D79 ATP 11.399
93 1N1D C2G 11.6279
94 2ZAT NAP 12.4352
95 5W7U GY8 12.6904
96 1HYE NAP 12.9534
97 1O0S NAI 13.9896
98 4Y85 499 15.544
99 4IXH IMP 15.544
100 1HE1 AF3 17.6136
101 1OZH HE3 17.6166
102 3B1J NAD 20
103 5JXZ ISC 25.3197
104 5JXZ ISJ 25.3197
105 5JY4 ISC 25.8312
106 3VEH 0GA 26.1641
107 2VJM COA 27.4611
108 2FN1 PYR 28.1465
109 2FN1 SAL 28.1465
Pocket No.: 2; Query (leader) PDB : 1I7Q; Ligand: BEZ; Similar sites found with APoc: 49
This union binding pocket(no: 2) in the query (biounit: 1i7q.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3BF1 ADP 2.07254
2 3BF1 PAU 2.07254
3 2I3G NAP 3.10881
4 1RRV TYD 3.60577
5 2O07 SPD 3.62694
6 2O07 MTA 3.62694
7 3GZ8 APR 3.7037
8 4P5E N6P 3.94737
9 3CW9 01A 4.14508
10 4WOP CTP 4.14508
11 5DN9 NAD 4.14508
12 1V7C HEY 4.62428
13 1Q19 SSC 4.66321
14 1O5I NAD 5.62249
15 4CDN FAD 5.69948
16 6CC0 EWM 6.21762
17 3T4L ZEA 6.73575
18 1M5W DXP 7.25389
19 5CSD ACD 7.54717
20 4E5N NAD 7.57576
21 5OJI NAP 7.77202
22 5OJI ISN 7.77202
23 2X7J TPP 7.77202
24 4K2G 1OQ 8.82353
25 4AZJ SEP PLP 9.32642
26 2W8Q SIN 9.84456
27 3EWC MCF 10.3627
28 2PT9 S4M 10.3627
29 4MIG G3F 10.8808
30 3L6C MLI 10.9145
31 3TUR DGL 11.399
32 3KDM TES 11.4679
33 2ZAT NAP 12.4352
34 1G63 FMN 12.7072
35 5EXE 5SR 13.3333
36 5YRJ BGC GLC 13.3803
37 5ODQ 9SB 13.587
38 5NG7 SER 14.5078
39 2EFX NFA 14.5078
40 2FLI DX5 15.0259
41 1QF5 GDP 21.2435
42 1QF5 RPL 21.2435
43 5GP0 GPP 24.1611
44 5JXZ ISJ 25.3197
45 5JXZ ISC 25.3197
46 5JY4 ISC 25.8312
47 3VEH 0GA 26.1641
48 2FN1 SAL 28.1465
49 2FN1 PYR 28.1465
Pocket No.: 3; Query (leader) PDB : 1I7Q; Ligand: PYR; Similar sites found with APoc: 64
This union binding pocket(no: 3) in the query (biounit: 1i7q.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3OIX FMN 2.59067
2 5ZEC NAP 3.10881
3 5OVK NDP 3.10881
4 5UR1 YY9 3.10881
5 1VGR COA 3.62694
6 3LU1 NAD 3.62694
7 1QG6 NAD 3.62694
8 1QG6 TCL 3.62694
9 1W55 C 4.04313
10 2BKA NDP 4.13223
11 1FK8 NAD 4.14508
12 3D3W NAP 4.14508
13 2NYA MGD 4.62428
14 1RV0 NDG 4.66321
15 2W41 ADP 4.66321
16 1RV0 DAN 4.66321
17 1PVN MZP 5.18135
18 5JIC ADP 5.18135
19 5JIC N7E 5.18135
20 1XL8 OCB 5.20231
21 5N81 8Q2 5.38642
22 2PVN P63 5.39773
23 2A92 NAI 5.60748
24 1O5I NAD 5.62249
25 1KYQ NAD 5.69948
26 9LDT NAD 5.69948
27 1GS5 NLG 5.69948
28 1GS5 ANP 5.69948
29 1ZEM NAD 5.72519
30 3KMT SAH 5.88235
31 5K6A NAP 5.90278
32 5NUF NAD 6.0241
33 4HZO COA 7.2327
34 5DK4 5BX 7.25389
35 4KBA 1QM 7.25389
36 5X3D 7XL 7.5
37 5OJI NAP 7.77202
38 1LDN NAD 8.29016
39 2DT5 NAD 8.53081
40 3UBQ SIA GAL 9.03955
41 2DTX BMA 9.05588
42 1GV0 NAD 9.32642
43 5XOY LYS 9.65147
44 3QF7 ANP 10
45 1CF2 NAP 10.3627
46 1TB4 PEJ 10.3627
47 2PK3 GDD 10.3627
48 4J7U YTZ 10.4167
49 4J7U NAP 10.4167
50 4XYM COA 10.8808
51 3HXU A5A 11.1111
52 6CI9 NAP 11.399
53 2FJK 13P 11.399
54 2ZD8 MER 11.9171
55 5LRT ADP 12.4352
56 3VZS NAP 14.5078
57 5ANU 58T 15.1899
58 2Q2V NAD 19.2157
59 4CO3 ATP 19.6429
60 4OHU NAD 22.7979
61 4OHU 2TK 22.7979
62 4R5M NAP 22.7979
63 4R5M 4NO 22.7979
64 3TA2 AKG 24.5763
Pocket No.: 4; Query (leader) PDB : 1I7Q; Ligand: BEZ; Similar sites found with APoc: 17
This union binding pocket(no: 4) in the query (biounit: 1i7q.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1L7N AF3 3.31754
2 4Z24 FAD 4.66321
3 5HSA FAS 4.66321
4 6BQ6 TER 5.13595
5 2FZW NAD 5.18135
6 3B1Q NOS 5.18135
7 4XJ7 ADE 6.73575
8 4MOP 2H5 8.28516
9 3RLF ANP 8.42105
10 4ZLU ADP 8.80829
11 4ZLU 4PW 8.80829
12 3QF7 ANP 10
13 2I7C AAT 10.3627
14 5YRG BGC GLC 13.3803
15 5YRM BGC GLC 13.3803
16 3QKT ANP 15.544
17 1F2U ATP 20.1342
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