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: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 BEZ 1 1
2 8OZ 0.517241 0.625
3 1Y6 0.464286 0.666667
4 NIO 0.433333 0.625
5 PHB 0.428571 0.625
6 PHT 0.423077 0.625
7 3HB 0.419355 0.625
8 Z82 0.413793 0.666667
9 MBO 0.413793 0.769231
10 174 0.413793 0.666667
11 4MA 0.413793 0.909091
12 3BZ 0.40625 0.666667
Ligand no: 2; Ligand: PYR; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PYR 1 1
2 ACY 0.636364 0.636364
3 OXD 0.545455 0.642857
4 KIV 0.411765 0.785714
5 AAE 0.411765 0.625
6 2KT 0.411765 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3R75; Ligand: PYR; Similar sites found: 89
This union binding pocket(no: 1) in the query (biounit: 3r75.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5BSR AMP 0.008512 0.44927 0.922509
2 5OE4 3UK 0.003914 0.44698 1.2285
3 1DSS NAD 0.02786 0.40516 1.5015
4 1GAD NAD 0.03172 0.40029 1.51515
5 1GTE FAD 0.02569 0.43709 1.55039
6 2IV2 2MD 0.03989 0.40897 1.55039
7 5G09 6DF 0.03273 0.40062 1.65631
8 3MJE NDP 0.01418 0.42958 1.81452
9 5JCP GDP ALF 0.01728 0.40684 1.90931
10 4HXY NDP 0.04506 0.40817 2.05479
11 5EY9 5SV 0.003162 0.45396 2.22576
12 1VGR COA 0.03765 0.40373 2.34192
13 1YY5 FAD 0.04325 0.41623 2.72904
14 3H4V NAP 0.03538 0.42078 2.77778
15 4JD3 COA 0.04956 0.40008 2.83286
16 4YMH SAH 0.008412 0.43202 2.91667
17 5HM3 649 0.01325 0.42824 2.94574
18 1D1T NAD 0.03413 0.40765 2.94906
19 1NLU IVA PHI TYB 0.007769 0.43664 2.97297
20 1XHL NDP 0.04125 0.40425 3.0303
21 4RLQ 3SK 0.000831 0.42192 3.08285
22 5K8B PDG 0.01559 0.41767 3.22581
23 3WXB NDP 0.04436 0.40533 3.22581
24 3SIG AR6 0.02226 0.40428 3.2491
25 3V1Y NAD 0.02383 0.4095 3.2641
26 4P5E N6P 0.01935 0.40829 3.28947
27 2D1S SLU 0.03403 0.40597 3.46715
28 1LQA NDP 0.03882 0.40808 3.46821
29 3PMA SCR 0.01518 0.40071 3.4749
30 3DR4 G4M 0.03244 0.41737 3.58056
31 3SJU NDP 0.03392 0.40972 3.58423
32 1LL2 UPG 0.03157 0.40302 3.6036
33 1Q1R FAD 0.04423 0.41156 3.7123
34 4QXR 1YE 0.01965 0.42568 3.7234
35 2HNK SAH 0.01994 0.41279 3.76569
36 2POC UD1 0.01381 0.40222 3.81471
37 1RM4 NDP 0.02612 0.40528 3.85757
38 5XDT MB3 0.02539 0.41562 3.8961
39 3KXW 1ZZ 0.03346 0.40308 3.89831
40 1V25 ANP 0.03944 0.40302 4.06654
41 5LD5 NAD 0.0168 0.418 4.18994
42 4Y85 499 0.006507 0.42302 4.21687
43 1Z6Z NAP 0.03932 0.40108 4.25532
44 2O3Z AI7 0.03616 0.40308 4.42804
45 2B4R NAD 0.0188 0.41925 4.63768
46 3AFN NAP 0.02783 0.41539 4.65116
47 1NVM NAD 0.008303 0.4458 4.92754
48 1TX4 ALF GDP 0.01009 0.43101 5.05051
49 3O9Z NAD 0.04294 0.41508 5.12821
50 5X40 ACP 0.02214 0.40326 5.13699
51 5L2Z 70C 0.03074 0.41297 5.17241
52 1MFI FHC 0.004976 0.4161 5.26316
53 1W0H AMP 0.01558 0.40039 5.88235
54 2RDQ AKG 0.00704 0.43546 5.90278
55 1ZPT FAD 0.04741 0.40224 5.92105
56 2Q4H AMP 0.02692 0.41218 5.98291
57 4D79 ATP 0.01984 0.40735 6.88406
58 3GGO ENO 0.03305 0.41861 7.00637
59 3GGO NAI 0.03305 0.41861 7.00637
60 4KXL 6C6 0.04715 0.41542 7.23684
61 1QG6 NAD 0.0478 0.41462 7.27969
62 1QG6 TCL 0.0478 0.41462 7.27969
63 3EWP APR 0.02836 0.41151 7.34463
64 1DZK PRZ 0.002277 0.45566 8.28025
65 1HYE NAP 0.009739 0.4319 8.94569
66 4R74 F6P 0.01985 0.40669 9.65732
67 3CIF NAD 0.01684 0.42156 10.0279
68 5A0R ACE GLU VAL ASN PRO 0.01517 0.42427 10.101
69 3CBG SAH 0.01048 0.41793 10.3448
70 3DUW SAH 0.02284 0.40537 11.6592
71 2J9D ADP 0.02959 0.40385 11.7647
72 1RV0 NDG 0.03202 0.40789 12.1951
73 2DC1 NAD 0.02213 0.4136 12.2881
74 3GPO APR 0.02717 0.40345 12.5
75 4ZL4 4PK 0.02982 0.40305 12.6126
76 5JDI NAP 0.02635 0.41785 12.8472
77 5JDC NAP 0.02892 0.41508 12.8472
78 4CLO NAP 0.03495 0.40754 12.8472
79 4CLR NAP 0.03893 0.40649 12.8472
80 3BMO NAP 0.04236 0.40416 12.8472
81 5TWJ SAM 0.02443 0.40359 12.963
82 1LSS NAD 0.01669 0.40615 15.7143
83 3VEH 0GA 0.00000003595 0.70424 23.0599
84 5JY4 ISC 0.00000338 0.59582 23.2737
85 5JXZ ISC 0.000005232 0.58742 23.2737
86 5JXZ ISJ 0.00002516 0.55234 23.2737
87 2FN1 PYR 0.0000000003813 0.73672 30.6636
88 2FN1 SAL 0.00006077 0.5368 30.6636
89 5N5D SAM 0.02588 0.40028 33.6283
Pocket No.: 2; Query (leader) PDB : 3R75; Ligand: PYR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3r75.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3R75; Ligand: BEZ; Similar sites found: 26
This union binding pocket(no: 3) in the query (biounit: 3r75.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MIG G3F 0.04483 0.41744 1.08527
2 3HQP FDP 0.0145 0.40458 1.80361
3 4X7R UDP 0.01458 0.41254 1.82556
4 4X7R 3YW 0.03064 0.41131 1.82556
5 4X7R NTO 0.0402 0.40709 1.82556
6 1MGP PLM 0.009563 0.43177 2.23642
7 1VPV PLM 0.01048 0.43112 2.33333
8 2PT9 S4M 0.0317 0.40434 2.49221
9 3FWN ATR 0.03355 0.41242 3.75
10 2IS6 ADP 0.016 0.40014 3.87597
11 4Z24 FAD 0.01872 0.43395 4.49612
12 2EFX NFA 0.005546 0.42535 4.95868
13 3HRD MCN 0.03019 0.41492 5
14 4XSH NAI 0.02742 0.40486 5.02283
15 3A0T ADP 0.02479 0.40073 5.26316
16 3GNI ATP 0.02702 0.40051 5.27859
17 5UOX 8GY 0.0234 0.40538 5.90406
18 4M44 SIA GAL NAG GAL 0.01435 0.4 6.04396
19 3G35 F13 0.0241 0.40472 9.88593
20 2I3G NAP 0.01073 0.43577 11.0795
21 3VEH 0GA 0.0000117 0.56421 23.0599
22 5JXZ ISJ 0.0000000001278 0.81319 23.2737
23 5JXZ ISC 0.0000000001558 0.81319 23.2737
24 5JY4 ISC 0.0000000002105 0.80231 23.2737
25 2FN1 SAL 0.0000000000055 0.85987 30.6636
26 2FN1 PYR 0.0005571 0.41486 30.6636
Pocket No.: 4; Query (leader) PDB : 3R75; Ligand: BEZ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3r75.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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