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Receptor
PDB id Resolution Class Description Source Keywords
3R75 2.1 Å EC: 4.1.3.27 CRYSTAL STRUCTURE OF 2-AMINO-2-DESOXYISOCHORISMATE SYNTHASE SYNTHASE PHZE FROM BURKHOLDERIA LATA 383 IN COMPLEX WITH BEP YRUVATE, GLUTAMINE AND CONTAMINATING ZN2+ BURKHOLDERIA SP. AMMONIA CHANNEL CHORISMATE TYPE 1 GLUTAMINE AMIDOTRANSFERAPHENAZINE BIOSYNTHESIS LYASE SYNTHASE BIOSYNTHETIC PROTE
Ref.: LIGAND BINDING INDUCES AN AMMONIA CHANNEL IN 2-AMINO-2-DESOXYISOCHORISMATE (ADIC) SYNTHASE PHZE. J.BIOL.CHEM. V. 286 18213 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEZ A:701;
B:701;
Valid;
Valid;
none;
none;
submit data
122.121 C7 H6 O2 c1ccc...
MG A:700;
B:644;
B:700;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
PO4 A:900;
B:900;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
PYR A:702;
B:702;
Valid;
Valid;
none;
none;
submit data
88.062 C3 H4 O3 CC(=O...
ZN A:950;
B:950;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3R75 2.1 Å EC: 4.1.3.27 CRYSTAL STRUCTURE OF 2-AMINO-2-DESOXYISOCHORISMATE SYNTHASE SYNTHASE PHZE FROM BURKHOLDERIA LATA 383 IN COMPLEX WITH BEP YRUVATE, GLUTAMINE AND CONTAMINATING ZN2+ BURKHOLDERIA SP. AMMONIA CHANNEL CHORISMATE TYPE 1 GLUTAMINE AMIDOTRANSFERAPHENAZINE BIOSYNTHESIS LYASE SYNTHASE BIOSYNTHETIC PROTE
Ref.: LIGAND BINDING INDUCES AN AMMONIA CHANNEL IN 2-AMINO-2-DESOXYISOCHORISMATE (ADIC) SYNTHASE PHZE. J.BIOL.CHEM. V. 286 18213 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3R75 - PYR C3 H4 O3 CC(=O)C(=O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3R75 - PYR C3 H4 O3 CC(=O)C(=O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3R75 - PYR C3 H4 O3 CC(=O)C(=O....
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 : 3R75; Ligand: PYR; Similar sites found with APoc: 134
This union binding pocket(no: 1) in the query (biounit: 3r75.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 5BSR AMP 0.922509
2 5OE4 3UK 1.2285
3 1DSS NAD 1.5015
4 6AMI TRP 1.51515
5 1GAD NAD 1.51515
6 1GTE FAD 1.55039
7 2IV2 2MD 1.55039
8 5G09 6DF 1.65631
9 5JCP GDP ALF 1.90931
10 1ORR NAD 2.01729
11 4HXY NDP 2.05479
12 3OA2 NAD 2.20126
13 5EY9 5SV 2.22576
14 1VGR COA 2.34192
15 3L4S 3PG 2.38095
16 3L4S NAD 2.38095
17 6A3J NAI 2.43902
18 6CBO DOW 2.50569
19 3NUB UD0 2.50696
20 3GE7 AFQ 2.59067
21 5W70 9YM 2.69663
22 1YY5 FAD 2.72904
23 5FEU NAP 2.74914
24 3H4V NAP 2.77778
25 3H4V DVP 2.77778
26 4JD3 COA 2.83286
27 3VPH NAD 2.90323
28 4YMH SAH 2.91667
29 5HM3 649 2.94574
30 1D1T NAD 2.94906
31 6BHV DQV 2.95203
32 1NLU IVA PHI TYB 2.97297
33 1XHL NDP 3.0303
34 4DXD 9PC 3.0303
35 3FQ8 PMP 3.0445
36 4RLQ 3SK 3.08285
37 5UR0 NAD 3.15186
38 5K8B PDG 3.22581
39 3WXB NDP 3.22581
40 3SIG AR6 3.2491
41 3V1Y NAD 3.2641
42 4P5E N6P 3.28947
43 4IMG NGF 3.41297
44 4OHU NAD 3.46021
45 4OHU 2TK 3.46021
46 2D1S SLU 3.46715
47 1LQA NDP 3.46821
48 3PMA SCR 3.4749
49 3DR4 G4M 3.58056
50 3SJU NDP 3.58423
51 1LL2 UPG 3.6036
52 1V35 NAI 3.64742
53 1Q1R FAD 3.7123
54 2HNK SAH 3.76569
55 2POC UD1 3.81471
56 1RM4 NDP 3.85757
57 5XDT MB3 3.8961
58 3KXW 1ZZ 3.89831
59 2C49 ANP 3.97351
60 1V25 ANP 4.06654
61 5LD5 NAD 4.18994
62 1ZEM NAD 4.19847
63 4Y85 499 4.21687
64 4PLT OXM 4.22961
65 4PLT NAI 4.22961
66 1Z6Z NAP 4.25532
67 3H9E NAD 4.33526
68 2O3Z AI7 4.42804
69 2VYN NAD 4.49102
70 3RFV NAI 4.49438
71 3RFV 15L 4.49438
72 2B4R AES 4.63768
73 2B4R NAD 4.63768
74 3AFN NAP 4.65116
75 1NVM NAD 4.92754
76 1TX4 ALF GDP 5.05051
77 5I7S NAD 5.07246
78 5I7S E9P 5.07246
79 3O9Z NAD 5.12821
80 3O9Z AKG 5.12821
81 5X40 ACP 5.13699
82 5L2Z 70C 5.17241
83 2HJR APR 5.18293
84 1MFI FHC 5.26316
85 5BSH PRO 5.41516
86 2GZ3 NAP 5.46448
87 1W0H AMP 5.88235
88 2RDQ AKG 5.90278
89 1ZPT FAD 5.92105
90 2Q4H AMP 5.98291
91 2WD7 NAP 6.71642
92 4D79 ATP 6.88406
93 3GGO ENO 7.00637
94 3GGO NAI 7.00637
95 4KXL 6C6 7.23684
96 1QG6 TCL 7.27969
97 1QG6 NAD 7.27969
98 3EWP APR 7.34463
99 1DZK PRZ 8.28025
100 1HYE NAP 8.94569
101 4L8V NAP 9.19881
102 4R74 F6P 9.65732
103 3CIF NAD 10.0279
104 3CIF G3H 10.0279
105 5A0R ACE GLU VAL ASN PRO 10.101
106 3CBG SAH 10.3448
107 3DUW SAH 11.6592
108 2J9D ADP 11.7647
109 1RV0 NDG 12.1951
110 2DC1 NAD 12.2881
111 3GPO APR 12.5
112 4ZL4 4PK 12.6126
113 4CM4 NAP 12.8472
114 5JDI NAP 12.8472
115 5K6A NAP 12.8472
116 5JDC NAP 12.8472
117 4CM8 NAP 12.8472
118 4CLO NAP 12.8472
119 4CLR NAP 12.8472
120 3BMN NAP 12.8472
121 3BMO NAP 12.8472
122 4CMI NAP 12.8472
123 5JCJ NAP 12.8472
124 5TWJ SAM 12.963
125 1HE1 AF3 15.5556
126 1LSS NAD 15.7143
127 5V8E CIT 20.712
128 3VEH 0GA 23.0599
129 5JY4 ISC 23.2737
130 5JXZ ISC 23.2737
131 5JXZ ISJ 23.2737
132 2FN1 PYR 30.6636
133 2FN1 SAL 30.6636
134 5N5D SAM 33.6283
Pocket No.: 2; Query (leader) PDB : 3R75; Ligand: PYR; Similar sites found with APoc: 47
This union binding pocket(no: 2) in the query (biounit: 3r75.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 5IE3 AMP 1.55642
2 5IE3 OXD 1.55642
3 1COY FAD 1.77515
4 2ZXI FAD 1.88383
5 2Q8M AMP 2.10843
6 2VJM COA 2.33645
7 4E5N NAD 2.42424
8 1VL8 NAP 2.62172
9 1GQ2 NAP 2.7027
10 3OJF NDP 2.72374
11 1A27 NAP 2.76817
12 4ZFL 4NK 2.99145
13 3HDY FAD 3.27456
14 3HDY GDU 3.27456
15 4Z0H NAD 3.29341
16 6CBN OZY 3.42466
17 5DK4 5BX 3.64742
18 1Q7E MET 3.73832
19 1MXH NAP 4.34783
20 1U3U NAD 4.54545
21 1U3U BNF 4.54545
22 1N1D C2G 4.65116
23 1YNQ NDP 5.04732
24 5N9X 8QN 5.29301
25 2IXB A2G 5.63063
26 2Q1W NAD 5.70571
27 6CI9 NAP 5.79151
28 3O84 HTJ 6.25
29 1CER NAD 6.34441
30 1O0S NAI 6.77686
31 4ZOH MCN 7.14286
32 5ECP MET 7.65217
33 5ECP JAA 7.65217
34 2Q2V NAD 7.84314
35 5Z2L NDP 8.16327
36 2QZX IVA VAL VAL STA ALA STA 9.06433
37 5YSS NAD 9.375
38 3ENV ABF 10.2128
39 1TB4 PEJ 11.3208
40 5OVL NAP 12
41 5CB3 APR 12.0219
42 4CM9 NAP 12.8472
43 3BMQ NAP 12.8472
44 3JQ9 NAP 12.8472
45 2D3S TNR 13.2231
46 3ABA FLI 13.3995
47 1O51 ADP 15.7895
Pocket No.: 3; Query (leader) PDB : 3R75; Ligand: BEZ; Similar sites found with APoc: 39
This union binding pocket(no: 3) in the query (biounit: 3r75.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4MIG G3F 1.08527
2 5G09 6DF 1.65631
3 1V7C HEY 1.7094
4 4ZLU ADP 1.78971
5 4ZLU 4PW 1.78971
6 3HQP FDP 1.80361
7 4X7R UDP 1.82556
8 4X7R 3YW 1.82556
9 4X7R NTO 1.82556
10 6BFN DL1 2.04678
11 6ENO BJ8 2.13777
12 1MGP PLM 2.23642
13 1VPV PLM 2.33333
14 2PT9 S4M 2.49221
15 5W5R PYR 2.63158
16 1TZJ A3B 2.95858
17 6CBN OZY 3.42466
18 3FWN ATR 3.75
19 3NY4 SMX 3.77358
20 2IS6 ADP 3.87597
21 5OJI ISN 4.23077
22 3QPB URA 4.25532
23 4Z24 FAD 4.49612
24 1X7D ORN 4.57143
25 2EFX NFA 4.95868
26 3HRD MCN 5
27 4XSH NAI 5.02283
28 3GNI ATP 5.27859
29 6ALW BNV 5.55556
30 4M44 SIA GAL NAG GAL 6.04396
31 3RYC GTP 6.29371
32 2I3G NAP 11.0795
33 4YFB PAC 11.1111
34 3VEH 0GA 23.0599
35 5JY4 ISC 23.2737
36 5JXZ ISJ 23.2737
37 5JXZ ISC 23.2737
38 2FN1 SAL 30.6636
39 2FN1 PYR 30.6636
Pocket No.: 4; Query (leader) PDB : 3R75; Ligand: BEZ; Similar sites found with APoc: 16
This union binding pocket(no: 4) in the query (biounit: 3r75.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 6C8T EQJ 2.39362
2 2UXR ICT 2.48756
3 4LY9 S6P 2.51177
4 4LY9 1YY 2.51177
5 3GGF GVD 2.65781
6 2BEK ATP 2.72374
7 3SZB I1E 2.98507
8 3FWN 6PG 3.75
9 1X7D NAD 4.57143
10 5EIB GTP 6.06742
11 4LNU GTP 6.06742
12 4K2G 1OQ 7.05882
13 1JQ3 AAT 7.43243
14 2VZ6 FEF 8.6262
15 5NE2 DGL 11.5108
16 5BO9 SIA GAL NGS 12.0743
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