Receptor
PDB id Resolution Class Description Source Keywords
4IKZ 2.4 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF PEPTIDE TRANSPORTER POT (E310Q MUTANT) WITH ALAFOSFALIN GEOBACILLUS KAUSTOPHILUS MAJOR FACILITATOR SUPERFAMILY TRANSPORT PROTEIN
Ref.: STRUCTURAL BASIS FOR DYNAMIC MECHANISM OF PROTON-CO SYMPORT BY THE PEPTIDE TRANSPORTER POT PROC.NATL.ACAD.SCI.USA 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AFS A:607;
Valid;
none;
submit data
196.141 C5 H13 N2 O4 P C[C@@...
SO4 A:604;
A:602;
A:606;
A:603;
A:605;
A:601;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IKZ 2.4 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF PEPTIDE TRANSPORTER POT (E310Q MUTANT) WITH ALAFOSFALIN GEOBACILLUS KAUSTOPHILUS MAJOR FACILITATOR SUPERFAMILY TRANSPORT PROTEIN
Ref.: STRUCTURAL BASIS FOR DYNAMIC MECHANISM OF PROTON-CO SYMPORT BY THE PEPTIDE TRANSPORTER POT PROC.NATL.ACAD.SCI.USA 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 4IKZ - AFS C5 H13 N2 O4 P 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 271 families.
1 4IKZ - AFS C5 H13 N2 O4 P C[C@@H](C(....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5OXM - ASP GLU n/a n/a
2 4D2C - ALA PHE n/a n/a
3 5OXO - CIT C6 H8 O7 C(C(=O)O)C....
4 6GHJ Kd = 6.89 mM PHE ALA GLN n/a n/a
5 5OXN - PHE ALA n/a n/a
6 5OXK - ALA GLN n/a n/a
7 5D59 - PHE C9 H11 N O2 c1ccc(cc1)....
8 5D58 - ALA PHE n/a n/a
9 6EXS ic50 = 362 uM C3H C12 H24 N2 O4 S CCC[C@@](C....
10 4IKZ - AFS C5 H13 N2 O4 P C[C@@H](C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AFS; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 AFS 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: AFS; Similar ligands found: 154
No: Ligand Similarity coefficient
1 SEP 0.9436
2 ALA ALA 0.9365
3 3LR 0.9270
4 AKG 0.9212
5 GLU 0.9181
6 SYM 0.9181
7 FSG 0.9164
8 DGN 0.9134
9 OGA 0.9120
10 GRO 0.9107
11 FOM 0.9107
12 3PG 0.9083
13 GWM 0.9078
14 MZT 0.9077
15 3S5 0.9063
16 GLN 0.9058
17 DAL DAL 0.9052
18 NLP 0.9050
19 HPV 0.9048
20 DGL 0.9039
21 RUJ 0.9033
22 13P 0.9021
23 8OZ 0.9020
24 FF3 0.9019
25 HIS 0.9005
26 2HG 0.8994
27 HL5 0.8983
28 9RH 0.8982
29 41K 0.8976
30 173 0.8974
31 2IT 0.8973
32 ICF 0.8966
33 Q03 0.8960
34 9SE 0.8959
35 LLH 0.8955
36 QMP 0.8955
37 3YP 0.8954
38 PC 0.8948
39 LYS 0.8947
40 5XB 0.8929
41 GGL 0.8927
42 SYC 0.8924
43 IP8 0.8920
44 G3H 0.8918
45 9ON 0.8912
46 S2G 0.8907
47 GPF 0.8905
48 NSB 0.8903
49 4WK 0.8903
50 9RW 0.8894
51 HPP 0.8894
52 KDG 0.8894
53 E4P 0.8887
54 HG3 0.8885
55 FOC 0.8885
56 HPS 0.8878
57 OOG 0.8877
58 GPJ 0.8874
59 B85 0.8868
60 Q06 0.8868
61 0L1 0.8863
62 RMN 0.8863
63 GUA 0.8860
64 8GL 0.8859
65 2FT 0.8848
66 9J3 0.8846
67 SD4 0.8846
68 DHS 0.8846
69 HHH 0.8840
70 AL0 0.8840
71 RAT 0.8837
72 S2P 0.8836
73 CXP 0.8835
74 449 0.8834
75 LY0 0.8833
76 GCO 0.8830
77 DZA 0.8829
78 DHY 0.8823
79 LFC 0.8822
80 LX1 0.8819
81 PHE 0.8815
82 HMS 0.8814
83 G3P 0.8811
84 AT3 0.8802
85 AHC 0.8799
86 HGA 0.8798
87 FLC 0.8797
88 DXP 0.8793
89 Q02 0.8791
90 DER 0.8787
91 MES 0.8787
92 0OC 0.8786
93 R2P 0.8781
94 ONL 0.8775
95 ACH 0.8773
96 3MV 0.8764
97 BHU 0.8762
98 7C3 0.8757
99 UN1 0.8755
100 TYL 0.8754
101 7BC 0.8752
102 2D8 0.8744
103 SHI 0.8744
104 SOR 0.8736
105 MED 0.8731
106 X8Z 0.8726
107 GLY GLY 0.8726
108 RNS 0.8725
109 GLY ALA 0.8725
110 FUD 0.8723
111 152 0.8714
112 F9P 0.8710
113 1GP 0.8707
114 TIH 0.8703
115 2CO 0.8703
116 1SH 0.8695
117 5ZZ 0.8694
118 PJL 0.8692
119 AOS 0.8691
120 GLO 0.8685
121 PSJ 0.8680
122 2BX 0.8680
123 BHH 0.8679
124 DYT 0.8671
125 5DS 0.8669
126 JZA 0.8667
127 HFA 0.8664
128 DXG 0.8660
129 5DL 0.8659
130 B3U 0.8659
131 AEG 0.8656
132 DAR 0.8652
133 3PO 0.8639
134 RNT 0.8630
135 SOL 0.8629
136 IVL 0.8629
137 Q07 0.8624
138 I38 0.8624
139 SER THR 0.8622
140 RTK 0.8622
141 URP 0.8613
142 PHU 0.8607
143 5WZ 0.8600
144 NFA 0.8598
145 XLS 0.8588
146 RBL 0.8586
147 FIX 0.8585
148 HL4 0.8585
149 DHI 0.8576
150 R9M 0.8561
151 SAF 0.8560
152 IXW 0.8557
153 ORN 0.8557
154 ARG 0.8534
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IKZ; Ligand: AFS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4ikz.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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