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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 209 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 175 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 149 families.
1 4DZ1 - DAL C3 H7 N O2 C[C@H](C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DAL; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA 1 1
2 DAL 1 1
3 VAL 0.611111 0.882353
4 ALO 0.578947 0.789474
5 THR 0.578947 0.789474
6 HGY 0.5625 0.666667
7 ABA 0.526316 0.75
8 DBB 0.526316 0.75
9 AKB 0.526316 0.75
10 LEU 0.5 0.681818
11 ILE 0.5 0.714286
12 NVA 0.434783 0.652174
13 VAH 0.434783 0.6
14 C2N 0.428571 0.636364
15 FLA 0.428571 0.636364
16 DCY 0.428571 0.608696
17 CYS 0.428571 0.608696
18 HL5 0.407407 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DZ1; Ligand: DAL; Similar sites found with APoc: 109
This union binding pocket(no: 1) in the query (biounit: 4dz1.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 3SAO NKN None
2 1WK9 TSB None
3 3QMN COA None
4 6CE2 SVR None
5 4LSJ LSJ None
6 5FFF 5XC 1.94553
7 2C7G ODP 2.3166
8 2D3N GLC 2.3166
9 4HVA 4HV 2.3166
10 5JY4 ISC 2.3166
11 3QF7 ANP 2.7027
12 3T1A 5MA 2.7027
13 1ZPT FAD 2.7027
14 5XDT MB3 2.7027
15 4ITH RCM 2.72109
16 3GWL FAD 2.83019
17 5Z2L NDP 2.85714
18 3VBK COA 2.92683
19 5DK4 5BX 3.0888
20 5DK4 ATP 3.0888
21 3TKA SAM 3.0888
22 5Y2W PGA 3.4188
23 2C49 ADN 3.4749
24 2R5E QLP 3.4749
25 6AIX A3P 3.4749
26 2R5C C6P 3.4749
27 4RGA 3PV 3.4749
28 1Y42 TYR 3.4749
29 3KV8 FAH 3.59712
30 5LYH 7B8 3.861
31 4FOJ C2E 3.861
32 4E1Z 0MX 4.2471
33 1KKR 2AS 4.2471
34 3HXU A5A 4.6332
35 4FAJ LEU VAL THR LEU VAL PHE VAL 4.6332
36 1Q11 TYE 4.6332
37 2C6Q NDP 5.01931
38 2Z3N PHE ARG TYR LEU GLY 5.01931
39 3LOO B4P 5.01931
40 3ZEI AWH 5.01931
41 3LXK MI1 5.40541
42 2HJ3 FAD 5.6
43 5AA4 6X4 5.79151
44 1XNG DND 5.79151
45 5WO4 B7V 5.79151
46 1XDY MTE 5.79151
47 3BEJ MUF 5.88235
48 3QFA FAD 6.03448
49 2ABS ACP 6.17761
50 4YRY FAD 6.17761
51 1QPB TPP 6.17761
52 5FOM A2H 6.56371
53 2VG1 FPP 6.57895
54 1Q23 FUA 6.84932
55 4ZDM GLY 6.94981
56 4PVV HO4 6.94981
57 4ASE AV9 6.94981
58 1V1A KDG 6.94981
59 4XDA RIB 6.94981
60 4XDA ADP 6.94981
61 5VEQ PMP 7.33591
62 2ISJ FMN 7.82609
63 2PK3 GDD 8.10811
64 2PYW ADP 8.49421
65 4R81 FMN 8.73786
66 2RC8 DSN 9.65251
67 1WG8 SAM 10.0386
68 2RCA GLY 10.4247
69 5EHS 5OY 10.4247
70 5EHS 2JJ 10.4247
71 5IKB KAI 11.284
72 5ECP JAA 11.9691
73 5ECP MET 11.9691
74 5ECP ATP 11.9691
75 3G6K POP 11.9691
76 3G6K FAD 11.9691
77 1OFD FMN 12.7413
78 1OFD AKG 12.7413
79 3FXU TSU 13.7705
80 4LOO SB4 13.7931
81 3ITA AIC 13.8996
82 4WXJ GLU 14.2857
83 4IO2 GLU 14.5161
84 4C0R GDS 15.3226
85 4YKI GLY 17.1875
86 5CMK LY5 17.3745
87 5CMK GLU 17.3745
88 5O4F 8VE 18.2171
89 3FV1 DYH 18.3594
90 1F8Y 5MD 18.4713
91 6H1U ASP 20.4633
92 3OEN GLU 26.2548
93 1PBQ DK1 28.1853
94 5DEX GLY 28.9575
95 4JWX 1N4 28.9575
96 5DEX 5E0 28.9575
97 5CC2 CKA 29.7297
98 5ORG 6DB 31.1787
99 5DT6 GLU 31.2741
100 4POW OP1 31.6602
101 1HSL HIS 31.9328
102 2Y7I ARG 33.1878
103 4ZV1 ARG 35.6223
104 1II5 GLU 37.3391
105 2PYY GLU 39.0351
106 4KQP GLN 40.0862
107 1M5B BN1 41.3127
108 4F2Q QUS 42.2481
109 1WDN GLN 42.4779
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