Receptor
PDB id Resolution Class Description Source Keywords
1A0G 2 Å EC: 2.6.1.21 L201A MUTANT OF D-AMINO ACID AMINOTRANSFERASE COMPLEXED WITH PYRIDOXAMINE-5'-PHOSPHATE BACILLUS SP. TRANSFERASE AMINOTRANSFERASE PYRIDOXAL-5-prime -PHOSPHATE D-AMID-ALANINE ALPHA-KETOGLUTAMIC ACID
Ref.: CRYSTAL STRUCTURES OF L201A MUTANT OF D-AMINO ACID AMINOTRANSFERASE AT 2.0 A RESOLUTION: IMPLICATION O STRUCTURAL ROLE OF LEU201 IN TRANSAMINATION. PROTEIN ENG. V. 11 613 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PMP A:285;
B:285;
Valid;
Valid;
none;
none;
submit data
248.173 C8 H13 N2 O5 P Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DAA 1.9 Å EC: 2.6.1.21 CRYSTALLOGRAPHIC STRUCTURE OF D-AMINO ACID AMINOTRANSFERASE INACTIVATED BY PYRIDOXYL-D-ALANINE BACILLUS SP. AMINOTRANSFERASE PYRIDOXAL PHOSPHATE TRANSAMINASE
Ref.: CRYSTALLOGRAPHIC STUDY OF STEPS ALONG THE REACTION OF D-AMINO ACID AMINOTRANSFERASE. BIOCHEMISTRY V. 37 4958 1998
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3LQS - PSZ C13 H15 N2 O7 P S Cc1c(c(c(c....
2 3DAA - PDD C11 H17 N2 O7 P Cc1c(c(c(c....
3 1A0G - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
4 2DAA - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
5 1DAA - PLP C8 H10 N O6 P Cc1c(c(c(c....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3LQS - PSZ C13 H15 N2 O7 P S Cc1c(c(c(c....
2 3DAA - PDD C11 H17 N2 O7 P Cc1c(c(c(c....
3 1A0G - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
4 2DAA - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
5 1DAA - PLP C8 H10 N O6 P Cc1c(c(c(c....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3LQS - PSZ C13 H15 N2 O7 P S Cc1c(c(c(c....
2 3DAA - PDD C11 H17 N2 O7 P Cc1c(c(c(c....
3 1A0G - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
4 2DAA - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
5 1DAA - PLP C8 H10 N O6 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PMP; Similar ligands found: 69
No: Ligand ECFP6 Tc MDL keys Tc
1 PMP 1 1
2 PXP 0.7 0.888889
3 GT1 0.673077 0.793103
4 IN5 0.57377 0.912281
5 PLG 0.57377 0.866667
6 P1T 0.571429 0.825397
7 PLR 0.557692 0.781818
8 TLP 0.553846 0.881356
9 2BK 0.553846 0.881356
10 2BO 0.553846 0.881356
11 PDA 0.546875 0.881356
12 PDD 0.546875 0.881356
13 PP3 0.546875 0.881356
14 ILP 0.544118 0.852459
15 IK2 0.538462 0.825397
16 33P 0.538462 0.896552
17 PMH 0.530303 0.742857
18 5PA 0.530303 0.825397
19 PLS 0.530303 0.866667
20 PLP 0.527273 0.767857
21 PPD 0.522388 0.866667
22 C6P 0.522388 0.866667
23 ORX 0.521127 0.854839
24 PXM 0.52 0.735849
25 PZP 0.517857 0.836364
26 PY5 0.514706 0.8125
27 PLA 0.514706 0.8125
28 PL2 0.514286 0.84127
29 QLP 0.514286 0.815385
30 PE1 0.513889 0.854839
31 PPG 0.513514 0.825397
32 P0P 0.508772 0.8
33 HEY 0.507042 0.8125
34 PGU 0.5 0.83871
35 EA5 0.5 0.828125
36 CBA 0.5 0.83871
37 PDG 0.5 0.83871
38 PMG 0.492958 0.787879
39 DCS 0.492958 0.712329
40 LCS 0.492958 0.675676
41 PY6 0.486111 0.787879
42 LLP 0.48 0.84127
43 PL4 0.48 0.854839
44 N5F 0.479452 0.825397
45 PSZ 0.479452 0.8
46 0JO 0.462687 0.714286
47 AN7 0.461538 0.741379
48 PXG 0.460526 0.866667
49 GLY PLP 0.454545 0.779661
50 FOO 0.454545 0.75
51 PL8 0.454545 0.732394
52 NPL 0.45 0.898305
53 KAM 0.448718 0.825397
54 1D0 0.444444 0.8
55 2B1 0.443038 0.690141
56 P3D 0.442857 0.85
57 PLP SER 0.441176 0.779661
58 EPC 0.439394 0.789474
59 MP5 0.438596 0.728814
60 PLP PMP 0.432836 0.770492
61 2B6 0.426829 0.662162
62 AQ3 0.426829 0.8125
63 PLP ALO 0.422535 0.833333
64 MPM 0.414286 0.75
65 KOU 0.408451 0.8
66 HCP 0.402778 0.741935
67 SER PLP 0.402778 0.813559
68 Z98 0.4 0.777778
69 PFM 0.4 0.770492
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DAA; Ligand: PDD; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 3daa.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3HT5 PMP 0.00000000007362 0.7851
2 1IYE PGU 0.00000000001909 0.78391
3 4UUG PXG 0.00000000005685 0.74525
4 4CE5 PDG 0.00000000007797 0.74268
5 4CMF PXG 0.00000000005924 0.7411
6 3UZO GLU 0.000000003564 0.67196
7 2HDK COI 0.000000003909 0.67025
8 1I2L DCS 0.000000006459 0.65729
9 3UZO PLP 0.000000001189 0.60466
10 4Q3F TLA 0.01197 0.4255
11 3LGS ADE 0.01316 0.42054
12 3LGS SAH 0.006444 0.42044
13 4Q3F TLA 0.01588 0.41973
14 3GXW SIN 0.01484 0.41011
15 1OFL NGK GCD 0.02144 0.40822
16 1TMX BEZ 0.01706 0.40814
17 3RF4 FUN 0.02252 0.40625
18 3RF4 FUN 0.02252 0.40625
19 1H82 FAD 0.02824 0.40513
20 1H82 GZZ 0.0309 0.40513
21 4E3Q PMP 0.01631 0.40502
22 4E3Q PMP 0.01631 0.40502
23 3GXW SIN 0.01251 0.40465
24 1H82 FAD 0.03298 0.40128
25 1H82 GZZ 0.03611 0.40128
26 1RZM E4P 0.02776 0.40111
27 4JOB TLA 0.01194 0.40014
Pocket No.: 2; Query (leader) PDB : 3DAA; Ligand: PDD; 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: 3daa.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
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