Receptor
PDB id Resolution Class Description Source Keywords
2G1A 2 Å EC: 3.1.3.2 CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN APHA CLASS B ACID PHOSPHATASE/PHOSPHOTRANSFERASE ESCHERICHIA COLI HYDROLASE; ACID PHOSPHATASE/PHOSPHOTRANSFERASE; METALLO PHOSHYDROLASE
Ref.: CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN APHA CLASS PHOSPHATASE/PHOSPHOTRANSFERASE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5HG A:700;
B:701;
Valid;
Valid;
none;
none;
submit data
273.186 C8 H12 N5 O4 P c1nc(...
MG A:400;
B:401;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2B82 1.25 Å EC: 3.1.3.2 CRYSTAL STRUCTURE OF APHA CLASS B ACID PHOSPHATASE/PHOSPHOTR TERNARY COMPLEX WITH ADENOSINE AND PHOSPHATE BOUND TO THE CM ETAL AT 1.2 A RESOLUTION ESCHERICHIA COLI CLASS B ACID PHOSPHATASE; DDDD ACID PHOSPHATASE; METALLO-ENZHYDROLASE
Ref.: A STRUCTURE-BASED PROPOSAL FOR THE CATALYTIC MECHAN THE BACTERIAL ACID PHOSPHATASE APHA BELONGING TO TH SUPERFAMILY OF PHOSPHOHYDROLASES J.MOL.BIOL. V. 355 708 2006
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2G1A - 5HG C8 H12 N5 O4 P c1nc(c2c(n....
2 2B82 - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 1RMT - ADN C10 H13 N5 O4 c1nc(c2c(n....
4 1RMY - DCZ C9 H13 N3 O4 C1[C@@H]([....
5 2B8J - ADN C10 H13 N5 O4 c1nc(c2c(n....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1Z5U - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 2G1A - 5HG C8 H12 N5 O4 P c1nc(c2c(n....
3 2B82 - ADN C10 H13 N5 O4 c1nc(c2c(n....
4 1RMT - ADN C10 H13 N5 O4 c1nc(c2c(n....
5 1RMY - DCZ C9 H13 N3 O4 C1[C@@H]([....
6 2B8J - ADN C10 H13 N5 O4 c1nc(c2c(n....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1Z5U - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 2G1A - 5HG C8 H12 N5 O4 P c1nc(c2c(n....
3 2B82 - ADN C10 H13 N5 O4 c1nc(c2c(n....
4 1RMT - ADN C10 H13 N5 O4 c1nc(c2c(n....
5 1RMY - DCZ C9 H13 N3 O4 C1[C@@H]([....
6 2B8J - ADN C10 H13 N5 O4 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5HG; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 5HG 1 1
2 EMA 0.701493 0.954545
3 TNM 0.479452 0.857143
4 ARP 0.460317 0.651515
5 APS 0.460317 0.651515
6 TNM MG 0.44 0.771429
7 EOI 0.4375 0.821918
8 TNV MG 0.4125 0.771429
9 2AM 0.402597 0.723684
Similar Ligands (3D)
Ligand no: 1; Ligand: 5HG; Similar ligands found: 153
No: Ligand Similarity coefficient
1 IJ4 0.9358
2 IPL 0.9266
3 JXQ 0.9226
4 ALJ 0.9221
5 9PP 0.9216
6 JYN 0.9208
7 RB7 0.9207
8 7HV 0.9193
9 FIP 0.9185
10 IAG 0.9147
11 JXB 0.9127
12 JCL 0.9101
13 JYQ 0.9100
14 IGP 0.9065
15 F91 0.9054
16 QUB 0.9048
17 L12 0.9041
18 5V3 0.9034
19 H0V 0.9011
20 1A6 0.9000
21 KWK 0.9000
22 5R9 0.8992
23 HPX 0.8961
24 0RU 0.8957
25 0H9 0.8956
26 QUG 0.8954
27 ZYC 0.8943
28 SCE 0.8942
29 0V7 0.8935
30 00G 0.8927
31 35K 0.8925
32 GU7 0.8923
33 QEI 0.8921
34 PMM 0.8918
35 WA2 0.8918
36 EMU 0.8905
37 4ZF 0.8899
38 1Q1 0.8894
39 RNP 0.8889
40 ZEA 0.8886
41 7PS 0.8883
42 DX6 0.8880
43 G3P IDM 0.8873
44 VHH 0.8872
45 JYE 0.8871
46 ZIP 0.8866
47 3IB 0.8865
48 QDR 0.8864
49 6NJ 0.8852
50 1Q4 0.8851
51 HWH 0.8845
52 2JP 0.8832
53 3NM 0.8827
54 4KN 0.8822
55 41L 0.8820
56 JYW 0.8813
57 Q5M 0.8813
58 ASE 0.8810
59 4YE 0.8809
60 R4E 0.8808
61 7CS 0.8804
62 9RK 0.8803
63 ND5 0.8796
64 D9Q 0.8795
65 LLG 0.8794
66 MFY 0.8793
67 EMF 0.8792
68 4P9 0.8791
69 TKT 0.8790
70 HJ1 0.8786
71 F1V 0.8786
72 DIH 0.8784
73 DBT 0.8781
74 4TX 0.8778
75 T5J 0.8778
76 IJ1 0.8778
77 PW5 0.8767
78 D8I 0.8767
79 JKK 0.8765
80 H35 0.8765
81 LJ1 0.8765
82 UN9 0.8763
83 CMG 0.8762
84 0XR 0.8758
85 HA1 0.8757
86 HAN 0.8754
87 0QA 0.8743
88 KTV 0.8739
89 TR7 0.8737
90 5LI 0.8734
91 4K2 0.8733
92 9D9 0.8732
93 XJ2 0.8731
94 0V8 0.8730
95 OA5 0.8729
96 8M5 0.8728
97 M1D 0.8727
98 N18 0.8724
99 JBB 0.8722
100 QTJ 0.8722
101 PNX 0.8718
102 5EZ 0.8716
103 2DT 0.8715
104 1Q2 0.8708
105 SZA 0.8698
106 AZU 0.8694
107 6IP 0.8693
108 1UA 0.8691
109 0HZ 0.8688
110 TYP 0.8686
111 4RG 0.8685
112 5RU 0.8684
113 G50 0.8675
114 PE2 0.8674
115 K8Y 0.8672
116 KTM 0.8671
117 LZ4 0.8670
118 87F 0.8666
119 SNP 0.8663
120 HPK 0.8660
121 BTQ 0.8656
122 NVZ 0.8653
123 IPJ 0.8650
124 F41 0.8649
125 ML1 0.8647
126 BXS 0.8646
127 F5N 0.8643
128 88S 0.8635
129 XVR 0.8634
130 KWV 0.8633
131 U55 0.8630
132 M00 0.8629
133 87C 0.8628
134 QS4 0.8624
135 EBB 0.8622
136 IM5 0.8622
137 4JV 0.8618
138 GYZ 0.8614
139 AC2 0.8612
140 W2E 0.8604
141 JP8 0.8602
142 TRP GLY 0.8595
143 UN4 0.8590
144 100 0.8582
145 JYK 0.8576
146 68C 0.8567
147 INI 0.8565
148 0NH 0.8559
149 WG8 0.8549
150 9X0 0.8546
151 DOC 0.8546
152 STV 0.8544
153 M62 0.8543
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2B82; Ligand: ADN; 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: 2b82.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2B82; Ligand: ADN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2b82.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2B82; Ligand: ADN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2b82.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2B82; Ligand: ADN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2b82.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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