Receptor
PDB id Resolution Class Description Source Keywords
1ew9 2 Å EC: 3.1.3.1 ALKALINE PHOSPHATASE (E.C. 3.1.3.1) COMPLEX WITH MERCAPTOMET PHOSPHONATE ESCHERICHIA COLI ENZYME-INHIBITOR COMPLEX HYDROLASE
Ref.: ALTERNATE MODES OF BINDING IN TWO CRYSTAL STRUCTURE ALKALINE PHOSPHATASE-INHIBITOR COMPLEXES. PROTEIN SCI. V. 9 907 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:452;
B:452;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
MMQ A:559;
B:559;
Valid;
Valid;
none;
none;
Ki = 0.6 mM
126.071 C H3 O3 P S C(P(=...
SO4 A:558;
B:958;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:450;
A:451;
A:453;
B:450;
B:451;
B:453;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DPC 2.3 Å EC: 3.1.3.1 STRUCTURE OF E.COLI ALKALINE PHOSPHATASE MUTANT IN COMPLEX W PHOSPHORYLATED PEPTIDE ESCHERICHIA COLI ALKALINE PHOSPHATASE COMPLEX STRUCTURE PROTEIN KINASE HYDMAGNESIUM METAL-BINDING PHOSPHOPROTEIN
Ref.: DEVELOPMENT OF A UNIVERSAL PHOSPHORYLATED PEPTIDE-B PROTEIN FOR SIMULTANEOUS ASSAY OF KINASES BIOSENS.BIOELECTRON. V. 24 2871 2009
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1EW9 Ki = 0.6 mM MMQ C H3 O3 P S C(P(=O)([O....
2 3DPC Kd = 44 uM HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP n/a n/a
3 1KH5 - AF3 Al F3 F[Al](F)F
4 1EW8 Ki = 5.5 mM PAE C2 H5 O5 P C(C(=O)O)P....
5 1KHJ - AF3 Al F3 F[Al](F)F
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1EW9 Ki = 0.6 mM MMQ C H3 O3 P S C(P(=O)([O....
2 3DPC Kd = 44 uM HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP n/a n/a
3 1KH5 - AF3 Al F3 F[Al](F)F
4 1EW8 Ki = 5.5 mM PAE C2 H5 O5 P C(C(=O)O)P....
5 1KHJ - AF3 Al F3 F[Al](F)F
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1EW9 Ki = 0.6 mM MMQ C H3 O3 P S C(P(=O)([O....
2 3DPC Kd = 44 uM HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP n/a n/a
3 1KH5 - AF3 Al F3 F[Al](F)F
4 1EW8 Ki = 5.5 mM PAE C2 H5 O5 P C(C(=O)O)P....
5 1KHJ - AF3 Al F3 F[Al](F)F
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MMQ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 MMQ 1 1
2 PO4 0.416667 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: MMQ; Similar ligands found: 150
No: Ligand Similarity coefficient
1 VSO 0.9829
2 ETF 0.9736
3 CHT 0.9649
4 HSW 0.9647
5 8X3 0.9633
6 TAN 0.9612
7 CNH 0.9610
8 8FH 0.9594
9 TAU 0.9544
10 TB0 0.9535
11 2HE 0.9532
12 BTL 0.9484
13 ETM 0.9463
14 P7I 0.9415
15 FJO 0.9407
16 XPO 0.9402
17 COM 0.9396
18 2HP 0.9372
19 VX 0.9372
20 POA 0.9370
21 03S 0.9355
22 PPF 0.9351
23 2PA 0.9349
24 GB 0.9345
25 9SB 0.9300
26 EFS 0.9274
27 ART 0.9247
28 GLY 0.9235
29 FPO 0.9230
30 9XN 0.9218
31 BU4 0.9205
32 TAY 0.9194
33 FUS 0.9187
34 TBU 0.9185
35 GOL 0.9183
36 GXV 0.9183
37 PPI 0.9180
38 WO6 0.9178
39 TMO 0.9157
40 HV2 0.9128
41 NIE 0.9122
42 PEJ 0.9120
43 3HR 0.9111
44 FAH 0.9110
45 BF4 0.9107
46 HLT 0.9102
47 3GR 0.9098
48 GOA 0.9094
49 R3W 0.9088
50 MLI 0.9076
51 F3V 0.9076
52 BUA 0.9074
53 IVA 0.9068
54 MTG 0.9068
55 BXA 0.9066
56 LAC 0.9065
57 BUB 0.9047
58 1BP 0.9047
59 GLV 0.9043
60 BMD 0.9013
61 BAE 0.9008
62 BAL 0.8999
63 2A3 0.8976
64 HAE 0.8976
65 D2P 0.8975
66 AKR 0.8968
67 3HL 0.8959
68 MLA 0.8955
69 2RA 0.8950
70 DSS 0.8946
71 AOA 0.8943
72 HVB 0.8941
73 CYS 0.8940
74 F50 0.8936
75 C2N 0.8935
76 1SP 0.8930
77 NMU 0.8927
78 ATO 0.8921
79 39J 0.8901
80 SMB 0.8901
81 2A1 0.8890
82 SLP 0.8884
83 1AC 0.8880
84 DZZ 0.8878
85 OPE 0.8868
86 HIU 0.8864
87 61G 0.8863
88 J3K 0.8863
89 SAR 0.8862
90 DSN 0.8857
91 ABA 0.8850
92 ITU 0.8849
93 ALA 0.8849
94 A3B 0.8844
95 3BB 0.8842
96 SER 0.8835
97 3OH 0.8825
98 CP2 0.8824
99 03W 0.8823
100 HUI 0.8815
101 PYR 0.8813
102 MSF 0.8810
103 DE2 0.8807
104 HBR 0.8800
105 DBB 0.8800
106 FCN 0.8792
107 ODV 0.8787
108 MGX 0.8781
109 BUQ 0.8780
110 VAL 0.8767
111 AKB 0.8765
112 TSZ 0.8751
113 BXO 0.8751
114 2HA 0.8747
115 MPD 0.8738
116 PXO 0.8735
117 OXM 0.8728
118 EGD 0.8727
119 THR 0.8722
120 AGU 0.8721
121 ICN 0.8717
122 NHY 0.8702
123 TZZ 0.8700
124 HBS 0.8687
125 6SP 0.8687
126 TF4 0.8684
127 CP 0.8677
128 S0H 0.8675
129 DAL 0.8664
130 2OP 0.8663
131 MEU 0.8659
132 ALQ 0.8658
133 SSN 0.8648
134 3ZS 0.8644
135 192 0.8640
136 HGY 0.8640
137 NCM 0.8638
138 TB6 0.8632
139 PAE 0.8627
140 XAP 0.8623
141 SAT 0.8623
142 PRI 0.8610
143 NAK 0.8603
144 7VD 0.8600
145 BRP 0.8584
146 PGA 0.8577
147 PUT 0.8554
148 NIS 0.8533
149 TCV 0.8533
150 2KT 0.8530
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DPC; Ligand: HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP; 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: 3dpc.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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