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;
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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 1DAA - PLP C8 H10 N O6 P Cc1c(c(c(c....
3 3DAA - PDD C11 H17 N2 O7 P Cc1c(c(c(c....
4 1A0G - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
5 2DAA - DCS C11 H16 N3 O7 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 1DAA - PLP C8 H10 N O6 P Cc1c(c(c(c....
3 3DAA - PDD C11 H17 N2 O7 P Cc1c(c(c(c....
4 1A0G - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
5 2DAA - DCS C11 H16 N3 O7 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 1DAA - PLP C8 H10 N O6 P Cc1c(c(c(c....
3 3DAA - PDD C11 H17 N2 O7 P Cc1c(c(c(c....
4 1A0G - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
5 2DAA - DCS C11 H16 N3 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PMP; Similar ligands found: 78
No: Ligand ECFP6 Tc MDL keys Tc
1 PMP 1 1
2 PXP 0.7 0.888889
3 GT1 0.673077 0.793103
4 PLG 0.57377 0.866667
5 IN5 0.57377 0.912281
6 P1T 0.571429 0.825397
7 PLR 0.557692 0.781818
8 2BO 0.553846 0.881356
9 TLP 0.553846 0.881356
10 2BK 0.553846 0.881356
11 PP3 0.546875 0.881356
12 PDA 0.546875 0.881356
13 PDD 0.546875 0.881356
14 ILP 0.544118 0.852459
15 33P 0.538462 0.896552
16 IK2 0.538462 0.825397
17 5PA 0.530303 0.825397
18 PLS 0.530303 0.866667
19 PMH 0.530303 0.742857
20 PLP 0.527273 0.767857
21 C6P 0.522388 0.866667
22 PPD 0.522388 0.866667
23 ORX 0.521127 0.854839
24 PXM 0.52 0.735849
25 PZP 0.517857 0.836364
26 PLA 0.514706 0.8125
27 PY5 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 CBA 0.5 0.83871
35 PGU 0.5 0.83871
36 7TS 0.5 0.702703
37 EA5 0.5 0.828125
38 3LM 0.5 0.787879
39 PDG 0.5 0.83871
40 7XF 0.5 0.83871
41 9YM 0.493151 0.868852
42 LCS 0.492958 0.675676
43 PMG 0.492958 0.787879
44 DCS 0.492958 0.712329
45 76U 0.486111 0.825397
46 PY6 0.486111 0.787879
47 PL4 0.48 0.854839
48 PSZ 0.479452 0.8
49 N5F 0.479452 0.825397
50 4LM 0.462687 0.725806
51 0JO 0.462687 0.714286
52 AN7 0.461538 0.741379
53 PXG 0.460526 0.866667
54 RW2 0.460526 0.8
55 FOO 0.454545 0.75
56 PL8 0.454545 0.732394
57 GLY PLP 0.454545 0.779661
58 NPL 0.45 0.898305
59 KAM 0.448718 0.825397
60 1D0 0.444444 0.8
61 7B9 0.443038 0.764706
62 2B1 0.443038 0.690141
63 P3D 0.442857 0.85
64 PLP SER 0.441176 0.779661
65 EPC 0.439394 0.789474
66 MP5 0.438596 0.728814
67 EXT 0.432836 0.79661
68 PLP PMP 0.432836 0.770492
69 AQ3 0.426829 0.8125
70 2B6 0.426829 0.662162
71 PLP ALO 0.422535 0.833333
72 MPM 0.414286 0.75
73 KOU 0.408451 0.8
74 SER PLP 0.402778 0.813559
75 HCP 0.402778 0.741935
76 PLP 2TL 0.402778 0.79661
77 Z98 0.4 0.777778
78 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: 24
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) Sequence Similarity
1 1H82 GZZ 0.0309 0.40513 2.16606
2 1H82 FAD 0.0265 0.40513 2.16606
3 4E3Q PMP 0.01631 0.40502 3.97112
4 3LGS ADE 0.01316 0.42054 6.74157
5 3LGS SAH 0.006444 0.42044 6.74157
6 3GXW SIN 0.01251 0.40465 6.79612
7 5JCM NAD 0.04277 0.40008 6.85921
8 5JCM FAD 0.04163 0.40008 6.85921
9 5JCM ISD 0.04277 0.40008 6.85921
10 3RF4 FUN 0.02252 0.40625 7.75862
11 4JOB TLA 0.01194 0.40014 8.66426
12 1TMX BEZ 0.01706 0.40814 9.02527
13 1RZM E4P 0.02776 0.40111 10.1083
14 4Q3F TLA 0.01588 0.41973 13.6752
15 3UZO GLU 0.000000003564 0.67196 17.3285
16 3UZO PLP 0.000000001189 0.60466 17.3285
17 1OFL NGK GCD 0.02144 0.40822 17.3285
18 5BWX 4W4 0.000000005897 0.49017 20.5776
19 5U3F 7TS 0.0000000003042 0.70427 21.2996
20 5K3W PLP 0.0000000002642 0.65808 35.7401
21 1I2L DCS 0.000000006459 0.65729 39.777
22 4UUG PXG 0.00000000005685 0.74525 49.0975
23 4CE5 PDG 0.00000000007797 0.74268 49.0975
24 1IYE PGU 0.00000000001909 0.78391 49.8195
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) Sequence Similarity
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