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Receptor
PDB id Resolution Class Description Source Keywords
1K27 1.95 Å EC: 2.4.2.28 CRYSTAL STRUCTURE OF 5'-DEOXY-5'-METHYLTHIOADENOSINE PHOSPHO COMPLEX WITH A TRANSITION STATE ANALOGUE HOMO SAPIENS MTAP METHYLTHIOADENOSINE PHOSPHORYLASE TRANSITION STATE ANPHOSPHATE TRANSFERASE
Ref.: PICOMOLAR TRANSITION STATE ANALOGUE INHIBITORS OF H 5'-METHYLTHIOADENOSINE PHOSPHORYLASE AND X-RAY STRU WITH MT-IMMUCILLIN-A BIOCHEMISTRY V. 43 9 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MTM A:401;
Valid;
none;
Ki = 1 nM
297.377 C12 H19 N5 O2 S CSC[C...
PO4 A:301;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1K27 1.95 Å EC: 2.4.2.28 CRYSTAL STRUCTURE OF 5'-DEOXY-5'-METHYLTHIOADENOSINE PHOSPHO COMPLEX WITH A TRANSITION STATE ANALOGUE HOMO SAPIENS MTAP METHYLTHIOADENOSINE PHOSPHORYLASE TRANSITION STATE ANPHOSPHATE TRANSFERASE
Ref.: PICOMOLAR TRANSITION STATE ANALOGUE INHIBITORS OF H 5'-METHYLTHIOADENOSINE PHOSPHORYLASE AND X-RAY STRU WITH MT-IMMUCILLIN-A BIOCHEMISTRY V. 43 9 2004
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1CB0 - ADE C5 H5 N5 c1[nH]c2c(....
2 1SD2 - MTH C12 H16 N4 O3 S CSC[C@@H]1....
3 1CG6 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
4 1K27 Ki = 1 nM MTM C12 H19 N5 O2 S CSC[C@@H]1....
5 1SD1 - FMC C10 H13 N5 O4 c1nc2c(c(n....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1CB0 - ADE C5 H5 N5 c1[nH]c2c(....
2 1SD2 - MTH C12 H16 N4 O3 S CSC[C@@H]1....
3 1CG6 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
4 1K27 Ki = 1 nM MTM C12 H19 N5 O2 S CSC[C@@H]1....
5 1SD1 - FMC C10 H13 N5 O4 c1nc2c(c(n....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5FAK - ADE C5 H5 N5 c1[nH]c2c(....
2 5F7O - ADE C5 H5 N5 c1[nH]c2c(....
3 5F77 - ADE C5 H5 N5 c1[nH]c2c(....
4 5F7X - TBN C11 H14 N4 O4 c1cn(c2c1c....
5 5F76 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
6 5F7J - ADE C5 H5 N5 c1[nH]c2c(....
7 3T94 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
8 1CB0 - ADE C5 H5 N5 c1[nH]c2c(....
9 1SD2 - MTH C12 H16 N4 O3 S CSC[C@@H]1....
10 1CG6 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
11 1K27 Ki = 1 nM MTM C12 H19 N5 O2 S CSC[C@@H]1....
12 1SD1 - FMC C10 H13 N5 O4 c1nc2c(c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MTM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MTM 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1K27; Ligand: MTM; Similar sites found with APoc: 98
This union binding pocket(no: 1) in the query (biounit: 1k27.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1TLG GAL None
2 1PTR PRB None
3 4ZM4 PLP 1.76678
4 5DNK SAH 1.76678
5 3VSE SAH 1.76678
6 4I9B 1KA 1.76678
7 3LGS ADE 1.87266
8 3LGS SAH 1.87266
9 1RJW ETF 2.12014
10 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 2.4735
11 4XDA RIB 2.4735
12 3GL0 HXX 2.4735
13 1ZOS MTM 2.6087
14 1KYZ SAH 2.82686
15 2CUN 3PG 2.82686
16 2YX1 SFG 2.82686
17 1KZL CRM 2.88462
18 5T52 A2G 2.89256
19 5T52 NGA 2.89256
20 4YJK URA 3.1746
21 3NB0 G6P 3.18021
22 2REG CHT 3.18021
23 2RDE C2E 3.18725
24 6F4W FMC 3.43348
25 4ISS TAR 3.53357
26 4P7U 1PS 3.57143
27 3BRN SRO 3.82166
28 3R7F CP 3.88693
29 1JQN DCO 3.88693
30 5KJW 53C 3.88693
31 3A16 PXO 4.24028
32 3B6R ADP 4.24028
33 4IF4 BEF 4.32692
34 3BJE URA 4.59364
35 1CT9 AMP 4.59364
36 4IMG NGF 4.59364
37 5YSI NCA 4.60526
38 2FKA BEF 4.65116
39 2V73 SIA 4.71204
40 5AHO TLA 4.947
41 3S6X SIA GAL BGC 4.947
42 3R3V FAH 4.947
43 2X65 M1P 4.947
44 1Z34 2FD 5.10638
45 5W75 SUC 5.30035
46 4L2I NAD 5.32319
47 4ZH7 FUC GAL NAG GAL FUC 5.65371
48 3P0F BAU 6.00707
49 3ESS 18N 6.08696
50 1QO0 BMD 6.12245
51 3BL6 FMC 6.52174
52 4DA6 GA2 6.71937
53 2BZG SAH 6.89655
54 1U1F 183 7.03125
55 2C5S AMP 7.06714
56 2BMR 3NT 7.2165
57 4WKC BIG 7.34694
58 5H4S RAM 7.42049
59 1VKF CIT 7.44681
60 4O4Z N2O 7.79221
61 4C01 QY9 7.80142
62 2AC7 ADN 8.08511
63 1WG8 SAM 8.12721
64 6ACS CIT 8.13953
65 4FK7 P34 8.29694
66 1A69 FMB 8.40336
67 1GPM AMP 8.83392
68 4JCA CIT 8.98204
69 5NM7 GLY 9.02256
70 3ZF8 GDP 9.18728
71 3EGI ADP 9.2233
72 1VHW ADN 9.48617
73 3EUF BAU 9.54064
74 3KVY URA 10.2473
75 3KVY R2B 10.2473
76 1G8K MGD 10.6007
77 1NW4 IMH 10.8696
78 3QPB URA 10.9929
79 4TXJ THM 12.0141
80 2E1A MSE 13.3333
81 4QAR ADE 13.9303
82 3U40 ADN 15.2893
83 4WKB TDI 17.2131
84 4BMX ADE 19.1235
85 6AYR BIG 19.3277
86 4FFS BIG 20.0837
87 1C3X 8IG 21.4286
88 5CLO NS8 25.4237
89 2P4S DIH 26.5018
90 2BOS GLA GAL GLC NBU 27.9412
91 5IFK HPA 30.7421
92 1G2O IMH 32.8358
93 3DJF BC3 36.7491
94 5TBS ADE 39.576
95 5ETJ IM5 43.4629
96 1VMK GUN 43.6823
97 2A0W DIH 44.1696
98 1B8O IMH 44.523
Pocket No.: 2; Query (leader) PDB : 1K27; Ligand: MTM; 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: 1k27.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1K27; Ligand: MTM; 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: 1k27.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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