Receptor
PDB id Resolution Class Description Source Keywords
1D1Q 1.7 Å EC: 3.1.3.48 CRYSTAL STRUCTURE OF A YEAST LOW MOLECULAR WEIGHT PROTEIN TY PHOSPHATASE (LTP1) COMPLEXED WITH THE SUBSTRATE PNPP SACCHAROMYCES CEREVISIAE BETA-ALPHA-BETA HYDROLASE
Ref.: CRYSTAL STRUCTURES OF A LOW-MOLECULAR WEIGHT PROTEI TYROSINE PHOSPHATASE FROM SACCHAROMYCES CEREVISIAE COMPLEX WITH THE SUBSTRATE P-NITROPHENYL PHOSPHATE. BIOCHEMISTRY V. 39 1903 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4NP A:401;
Valid;
none;
submit data
219.089 C6 H6 N O6 P c1cc(...
GOL B:403;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PO4 B:402;
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
1D1Q 1.7 Å EC: 3.1.3.48 CRYSTAL STRUCTURE OF A YEAST LOW MOLECULAR WEIGHT PROTEIN TY PHOSPHATASE (LTP1) COMPLEXED WITH THE SUBSTRATE PNPP SACCHAROMYCES CEREVISIAE BETA-ALPHA-BETA HYDROLASE
Ref.: CRYSTAL STRUCTURES OF A LOW-MOLECULAR WEIGHT PROTEI TYROSINE PHOSPHATASE FROM SACCHAROMYCES CEREVISIAE COMPLEX WITH THE SUBSTRATE P-NITROPHENYL PHOSPHATE. BIOCHEMISTRY V. 39 1903 2000
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 1D1Q - 4NP C6 H6 N O6 P c1cc(ccc1[....
2 1D2A - ADE C5 H5 N5 c1[nH]c2c(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 1D1Q - 4NP C6 H6 N O6 P c1cc(ccc1[....
2 1D2A - ADE C5 H5 N5 c1[nH]c2c(....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5KQL - 6VY C14 H13 N O4 S c1ccc(cc1)....
2 4Z9B - B85 C7 H9 O3 P c1ccc(cc1)....
3 5KQG Ki = 3.2 uM 6VX C15 H12 N2 O4 S2 c1ccc(cc1)....
4 1D1Q - 4NP C6 H6 N O6 P c1cc(ccc1[....
5 1D2A - ADE C5 H5 N5 c1[nH]c2c(....
6 5JNW ic50 = 0.46 uM 6LJ C24 H26 N4 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4NP; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 4NP 1 1
2 B4N 0.714286 0.866667
3 PNP 0.694444 0.906977
4 GWM 0.527778 0.619048
5 NCH 0.520833 0.629032
6 4NS 0.487179 0.76
7 BPM 0.461538 0.613636
8 NPE 0.45283 0.716981
9 HPS 0.432432 0.634146
10 PGG 0.423729 0.625
11 NPO 0.416667 0.756098
12 PNE 0.403226 0.655738
13 PDE 0.403226 0.655738
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1D1Q; Ligand: 4NP; Similar sites found: 90
This union binding pocket(no: 1) in the query (biounit: 1d1q.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WOH 4NP 0.000000228 0.55115 None
2 3IID APR 0.03154 0.4059 None
3 5CJ3 52G 0.04677 0.40221 None
4 4HEQ FMN 0.02547 0.4005 None
5 1QDS PGA 0.01001 0.41437 1.24224
6 1U26 IHS 0.0001078 0.5223 1.86335
7 3GPO APR 0.01616 0.41619 1.86335
8 1OVD ORO 0.0378 0.41572 2.48447
9 1OVD FMN 0.0378 0.41572 2.48447
10 1R4A GNP 0.02747 0.40784 2.48447
11 2JKY 5GP 0.01796 0.40573 2.48447
12 2FAV APR 0.03218 0.4041 2.48447
13 3F81 STT 0.000008327 0.49335 3.10559
14 2OZ5 7XY 0.001481 0.48173 3.10559
15 5LW0 AR6 0.01644 0.42031 3.10559
16 3TLJ SAH 0.02793 0.40733 3.10559
17 3OIX FMN 0.03039 0.40733 3.10559
18 1YBH P22 0.03462 0.40704 3.10559
19 1IYE PGU 0.03817 0.40682 3.10559
20 3TAO PGH 0.01626 0.40259 3.10559
21 4JIQ FMN 0.03597 0.40164 3.10559
22 4JIQ 1L5 0.03597 0.40164 3.10559
23 1ZSQ PIB 0.00005022 0.54927 3.72671
24 4N82 FMN 0.003622 0.44516 3.72671
25 3GD4 FAD 0.0329 0.42363 3.72671
26 3GD4 NAD 0.04421 0.42363 3.72671
27 1NVM NAD 0.03217 0.41306 3.72671
28 3DOE GTP 0.02165 0.41286 3.72671
29 3IAE D7K 0.0295 0.41183 3.72671
30 3P9Y N7P THR SEP PRO SER TYR SET 0.0001082 0.40668 3.72671
31 2VT3 ATP 0.01789 0.4039 3.72671
32 1J2J GTP 0.03151 0.40346 3.72671
33 1Q0S SAH 0.03913 0.40154 3.72671
34 5HBN RPI 0.01363 0.4028 3.84615
35 4KYQ FLC 0.00009033 0.5313 4.34783
36 1GTE FAD 0.04938 0.41442 4.34783
37 3L9W AMP 0.02875 0.41089 4.34783
38 2BTM PGA 0.01286 0.40655 4.34783
39 4A62 ANP 0.02903 0.40365 4.34783
40 3CTL S6P 0.02421 0.4036 4.34783
41 2BFR ADP 0.03116 0.40155 4.34783
42 4D7E FAD 0.01738 0.43134 4.96894
43 3MJY IJZ 0.02561 0.42185 4.96894
44 3MJY FMN 0.02561 0.42185 4.96894
45 4A3U FMN 0.01325 0.41751 4.96894
46 1HSK FAD 0.02732 0.41618 4.96894
47 1SW0 PGA 0.01826 0.40218 4.96894
48 3EWR APR 0.03533 0.4006 4.96894
49 1T3Q FAD 0.03318 0.41585 5.20833
50 2IMG MLT 0.0001371 0.47994 5.29801
51 4ZG4 VO4 ADP 0.02044 0.41621 5.59006
52 4UZI IMD 0.006404 0.41194 5.59006
53 1L7E NAI 0.03131 0.40411 5.59006
54 3BF1 ADP 0.03185 0.40116 5.59006
55 1JDC GLC GLC GLC GLC 0.01072 0.42559 6.21118
56 2Q1W NAD 0.02968 0.41623 6.21118
57 4JWF SAH 0.01899 0.40991 6.21118
58 4JWH SAH 0.02017 0.40792 6.21118
59 2B4G FMN 0.03767 0.40509 6.21118
60 3P2E SAH 0.008185 0.4325 6.22222
61 1OFH ADP 0.01212 0.41394 7.45342
62 1FFU FAD 0.04095 0.41107 8.07453
63 3F6R FMN 0.01586 0.40953 8.10811
64 2XOD FMN 0.006925 0.43351 8.40336
65 4BMO FMN 0.02121 0.41343 8.40336
66 3CGD NAD 0.04417 0.43045 8.69565
67 3CGD FAD 0.04417 0.43045 8.69565
68 3CGD COA 0.04417 0.43045 8.69565
69 1OHE ACE ALA SEP PRO 0.000103 0.51034 9.31677
70 1N62 FAD 0.04063 0.41201 9.31677
71 2CDU FAD 0.04171 0.40594 9.31677
72 1LYX PGA 0.02089 0.40042 9.31677
73 1GR0 NAD 0.02472 0.4229 9.93789
74 2R4J FAD 0.04786 0.41486 9.93789
75 2R4J 13P 0.04786 0.41486 9.93789
76 3O2Q PRO THR SEP PRO SER TYR 0.00001366 0.57802 10.559
77 1V97 FAD 0.03482 0.42862 11.1801
78 1FIQ FAD 0.02833 0.41635 11.1801
79 3V0H I3P 0.000008849 0.56248 11.8012
80 3C3N FMN 0.0242 0.42653 11.8012
81 1E5D FMN 0.0286 0.40338 11.8012
82 3A1I UNU 0.01549 0.40189 11.8012
83 1RP0 AHZ 0.01447 0.43043 12.4224
84 1PEA ACM 0.008028 0.40057 12.4224
85 3N39 FMN 0.03388 0.40025 12.4224
86 2VHJ ADP 0.01631 0.41292 13.0435
87 4G74 FAD 0.03688 0.41072 13.0435
88 5G5G FAD 0.03148 0.42236 16.1491
89 2OZE AGS 0.02545 0.40378 16.1491
90 1NCQ W11 0.01118 0.42503 25
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