Receptor
PDB id Resolution Class Description Source Keywords
4DZ1 1.9 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF DALS, AN ATP BINDING CASSETTE TRANSPORT ALANINE FROM SALMONELLA ENTERICA SALMONELLA ENTERICA D-ALANINE BINDING PERIPLASMIC TRANSPORT PROTEIN
Ref.: CHARACTERIZATION OF DALS, AN ATP-BINDING CASSETTE TRANSPORTER FOR D-ALANINE, AND ITS ROLE IN PATHOGEN SALMONELLA ENTERICA. J.BIOL.CHEM. V. 287 15242 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DAL A:301;
Valid;
none;
submit data
89.093 C3 H7 N O2 C[C@H...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DZ1 1.9 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF DALS, AN ATP BINDING CASSETTE TRANSPORT ALANINE FROM SALMONELLA ENTERICA SALMONELLA ENTERICA D-ALANINE BINDING PERIPLASMIC TRANSPORT PROTEIN
Ref.: CHARACTERIZATION OF DALS, AN ATP-BINDING CASSETTE TRANSPORTER FOR D-ALANINE, AND ITS ROLE IN PATHOGEN SALMONELLA ENTERICA. J.BIOL.CHEM. V. 287 15242 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 4DZ1 - DAL C3 H7 N O2 C[C@H](C(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 4DZ1 - DAL C3 H7 N O2 C[C@H](C(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 4DZ1 - DAL C3 H7 N O2 C[C@H](C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DAL; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA 1 1
2 DAL 1 1
3 VAL 0.611111 0.882353
4 THR 0.578947 0.789474
5 HGY 0.5625 0.666667
6 ABA 0.526316 0.75
7 DBB 0.526316 0.75
8 LEU 0.5 0.681818
9 ILE 0.5 0.714286
10 VAH 0.434783 0.6
11 NVA 0.434783 0.652174
12 C2N 0.428571 0.636364
13 DCY 0.428571 0.608696
14 CYS 0.428571 0.608696
15 FLA 0.428571 0.636364
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DZ1; Ligand: DAL; Similar sites found: 78
This union binding pocket(no: 1) in the query (biounit: 4dz1.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3SAO NKN 0.006153 0.43158 None
2 1WK9 TSB 0.006484 0.42806 None
3 4HIA FMN 0.04808 0.40459 None
4 3QMN COA 0.02666 0.40442 None
5 4LSJ LSJ 0.02313 0.40382 None
6 1PKX XMP 0.03107 0.40434 1.5444
7 2C7G ODP 0.04446 0.41808 2.3166
8 2D3N GLC 0.03081 0.41435 2.3166
9 4HVA 4HV 0.04297 0.40618 2.3166
10 5JY4 ISC 0.02062 0.40226 2.3166
11 3QF7 ANP 0.02707 0.41573 2.7027
12 3T1A 5MA 0.01716 0.40971 2.7027
13 1ZPT FAD 0.04468 0.40635 2.7027
14 5XDT MB3 0.04422 0.40473 2.7027
15 3VBK COA 0.04446 0.40904 2.92683
16 3TKA SAM 0.0312 0.40141 3.0888
17 2Z7I 742 0.03722 0.43062 3.4749
18 2C49 ADN 0.009221 0.42428 3.4749
19 2R5E QLP 0.02223 0.40917 3.4749
20 2R5C C6P 0.02726 0.40436 3.4749
21 1Y42 TYR 0.01415 0.40213 3.4749
22 4J7N GTG 0.03089 0.40036 3.4749
23 4FOJ C2E 0.01615 0.41219 3.861
24 1KKR 2AS 0.004951 0.42237 4.2471
25 3HXU A5A 0.005931 0.44132 4.6332
26 4FAJ LEU VAL THR LEU VAL PHE VAL 0.02464 0.4194 4.6332
27 1Q11 TYE 0.01218 0.40605 4.6332
28 2Z3N PHE ARG TYR LEU GLY 0.009738 0.42407 5.01931
29 3LOO B4P 0.03567 0.4131 5.01931
30 3ZEI AWH 0.03717 0.40123 5.01931
31 3LXK MI1 0.01885 0.41715 5.40541
32 2HJ3 FAD 0.02199 0.40699 5.6
33 1XNG DND 0.01888 0.42176 5.79151
34 1XDY MTE 0.02513 0.40075 5.79151
35 3QFA FAD 0.03422 0.41831 6.03448
36 2ABS ACP 0.006746 0.4593 6.17761
37 2VG1 FPP 0.02963 0.40233 6.57895
38 4PVV HO4 0.03009 0.42091 6.94981
39 4ASE AV9 0.02012 0.4209 6.94981
40 1V1A KDG 0.009208 0.41227 6.94981
41 2ISJ FMN 0.001848 0.47125 7.82609
42 2PK3 GDD 0.02899 0.4103 8.10811
43 2PYW ADP 0.02885 0.40237 8.49421
44 2RC8 DSN 0.0001209 0.47977 9.65251
45 1WG8 SAM 0.03751 0.40058 10.0386
46 2RCA GLY 0.00007476 0.48983 10.4247
47 5EHS 5OY 0.0004999 0.40362 10.4247
48 5EHS 2JJ 0.0004999 0.40362 10.4247
49 5IKB KAI 0.00001147 0.56401 11.284
50 5ECP ATP 0.01194 0.44087 11.9691
51 5ECP MET 0.01148 0.44087 11.9691
52 5ECP JAA 0.01148 0.44087 11.9691
53 3G6K POP 0.03055 0.41522 11.9691
54 1OFD FMN 0.04888 0.40568 12.7413
55 1OFD AKG 0.0449 0.40356 12.7413
56 3FXU TSU 0.02075 0.40967 13.7705
57 4LOO SB4 0.02394 0.40128 13.7931
58 4WXJ GLU 0.0000141 0.55175 14.2857
59 4IO2 GLU 0.000001483 0.61688 14.5161
60 4C0R GDS 0.0001291 0.52814 15.3226
61 4YKI GLY 0.0002525 0.48371 17.1875
62 2Q2A ARG 0.000003334 0.59013 18.0147
63 5O4F 8VE 0.00002048 0.45748 18.2171
64 3OEN GLU 0.00001833 0.5551 26.2548
65 1PBQ DK1 0.001215 0.45463 28.1853
66 4JWX 1N4 0.0001162 0.50747 28.9575
67 5DEX GLY 0.0001711 0.49409 28.9575
68 5DEX 5E0 0.002239 0.46695 28.9575
69 5DT6 GLU 0.0000004681 0.62407 31.2741
70 4POW OP1 0.0000218 0.57106 31.6602
71 1HSL HIS 0.00006804 0.51449 31.9328
72 2Y7I ARG 0.0003664 0.48264 33.1878
73 4ZV1 ARG 0.00002393 0.53948 35.6223
74 1II5 GLU 0.000318 0.48056 37.3391
75 2PYY GLU 0.0002256 0.49539 39.0351
76 4KQP GLN 0.00007242 0.51088 40.0862
77 1M5B BN1 0.00002406 0.64064 41.3127
78 1WDN GLN 0.0002903 0.44511 42.4779
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