Receptor
PDB id Resolution Class Description Source Keywords
3D44 1.9 Å EC: 3.1.3.48 CRYSTAL STRUCTURE OF HEPTP IN COMPLEX WITH A DUALLY PHOSPHOR ERK2 PEPTIDE MIMETIC HOMO SAPIENS HEPTP HUMAN HEMATOPOIETIC TYROSINE PHOSPHATASE CATALYTIC DOMUTANT LC-PTP PTPN7 ERK2 PTP-PEPTIDE COMPLEX MAPK-DERIPEPTIDE HYDROLASE PHOSPHOPROTEIN PROTEIN PHOSPHATASE
Ref.: STRUCTURAL BASIS OF SUBSTRATE RECOGNITION BY HEMATO TYROSINE PHOSPHATASE. BIOCHEMISTRY V. 47 13336 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:2;
A:3;
A:4;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
GOL A:1;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
LEU ASP GLU PTR VAL ALA THR ARG B:183;
Valid;
none;
submit data
585.483 n/a [P+](...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3D44 1.9 Å EC: 3.1.3.48 CRYSTAL STRUCTURE OF HEPTP IN COMPLEX WITH A DUALLY PHOSPHOR ERK2 PEPTIDE MIMETIC HOMO SAPIENS HEPTP HUMAN HEMATOPOIETIC TYROSINE PHOSPHATASE CATALYTIC DOMUTANT LC-PTP PTPN7 ERK2 PTP-PEPTIDE COMPLEX MAPK-DERIPEPTIDE HYDROLASE PHOSPHOPROTEIN PROTEIN PHOSPHATASE
Ref.: STRUCTURAL BASIS OF SUBSTRATE RECOGNITION BY HEMATO TYROSINE PHOSPHATASE. BIOCHEMISTRY V. 47 13336 2008
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 3O4U - TLA C4 H6 O6 [C@@H]([C@....
2 3D44 - LEU ASP GLU PTR VAL ALA THR ARG n/a n/a
3 3D42 - LEU THR GLU PTR VAL ALA THR ARG n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 3O4U - TLA C4 H6 O6 [C@@H]([C@....
2 3D44 - LEU ASP GLU PTR VAL ALA THR ARG n/a n/a
3 3D42 - LEU THR GLU PTR VAL ALA THR ARG n/a n/a
50% Homology Family (122)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1L8G - DBD C18 H14 N2 O9 S2 c1ccc2c(c1....
2 2CNI ic50 = 21 nM IZF C31 H34 Cl N3 O10 S2 COC(=O)c1c....
3 2F6Y ic50 = 134.8 uM ENT C16 H23 N3 O6 S CC(C)(C)OC....
4 2F6T Ki = 24 uM 1C2 C16 H23 N3 O6 S CC(C)(C)OC....
5 1NL9 - 989 C29 H31 N3 O7 CCCCCNC(=O....
6 2CM7 ic50 = 210 nM IZD C23 H26 N4 O6 S CC(=O)N[C@....
7 1C83 Ki = 14 uM OAI C11 H8 N2 O5 c1c[nH]c2c....
8 2AZR Ki = 230 uM 982 C10 H7 N O5 S c1cc2c(c(s....
9 1PH0 - 418 C34 H35 N3 O12 COC(=O)c1c....
10 1Q6N ic50 = 0.023 uM P90 C31 H25 F2 N4 O3 P S c1ccc(cc1)....
11 1Q6S ic50 = 12 nM 214 C38 H32 F2 N4 O6 P2 Cc1ccc2cc(....
12 1KAK ic50 = 26 uM FNP C12 H10 F4 O6 P2 c1cc(cc2c1....
13 2HB1 Ki = 160 uM 512 C7 H5 Br O5 S c1c(c(c(s1....
14 1PTV - PTR C9 H12 N O6 P c1cc(ccc1C....
15 1BZH Ki = 0.17 uM ASP ALA ASP GLU FLT LEU AEA n/a n/a
16 2CNE ic50 = 1.7 nM DFJ C28 H29 F4 N3 O9 P2 c1ccc(cc1)....
17 1XBO Ki = 6.9 uM IX1 C22 H19 N O8 COC(=O)c1c....
18 2F6Z ic50 = 4.8 uM UN5 C20 H24 N4 O8 S2 CNC(=O)[C@....
19 2CMA ic50 = 185 nM F20 C28 H28 N4 O6 S c1ccc(cc1)....
20 1PTY - PTR C9 H12 N O6 P c1cc(ccc1C....
21 1C88 Ki = 5.1 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
22 1ECV Ki = 14 uM 878 C9 H6 I N O5 c1cc(c(cc1....
23 2F6V ic50 = 37 uM SK2 C19 H21 N3 O6 S CNC(=O)[C@....
24 2CNF ic50 = 240 nM F32 C25 H21 N5 O3 S2 c1ccc2c(c1....
25 1ONZ - 968 C19 H13 N O6 c1ccc(c(c1....
26 2QBS Ki = 0.21 uM 024 C19 H20 Br N O5 S c1cc(cc(c1....
27 2VEV ic50 = 1300 nM IZ2 C28 H25 F3 N4 O5 S2 c1ccc(cc1)....
28 4Y14 Ki = 40 nM C0A C12 H16 Br F2 N2 O6 P S CNC(=O)[C@....
29 1ONY - 588 C27 H32 N4 O9 S CCCCCNC(=O....
30 1NNY - 515 C40 H37 N3 O10 CC(=O)N[C@....
31 2ZN7 Kd = 13 nM 410 C26 H24 Br N O6 S c1ccc(cc1)....
32 2VEU ic50 = 2900 nM IZ1 C27 H23 F3 N4 O5 S2 c1ccc(cc1)....
33 1JF7 - TBH C31 H47 N3 O9 CCCCCN[C@@....
34 5KAD Kd = 37 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
35 5KA3 Kd = 26 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
36 3EAX Ki = 12 uM LZP C38 H34 N2 O8 c1ccc(cc1)....
37 1QXK Ki ~ 9 uM 429 C25 H30 N2 O10 CC(=O)N[C@....
38 2QBR Ki = 0.47 uM 910 C20 H16 Br N O5 S c1ccc(cc1)....
39 1T48 ic50 = 350 uM BB3 C19 H17 Br2 N O5 S CCc1c(c2cc....
40 1PYN Ki = 3.2 uM 941 C29 H36 N2 O12 CC(C)(C)OC....
41 2FJN ic50 = 39 nM 073 C32 H28 F2 N3 O5 P COC(=O)c1c....
42 2F71 ic50 = 2.5 uM UN7 C21 H23 N3 O7 S CNC(=O)[C@....
43 1Q6P ic50 = 3 nM 213 C34 H29 F2 N3 O6 P2 c1ccc(cc1)....
44 1WAX ic50 = 86 uM LO1 C9 H10 N2 O3 c1cc(ccc1C....
45 2CNH ic50 = 59 nM IZB C27 H27 N5 O6 S2 CN1CCOc2c1....
46 1Q6T ic50 = 7 nM 600 C43 H42 F2 N4 O7 P2 CC(C)C[C@@....
47 2VEX ic50 = 130 nM IZ4 C28 H29 F N4 O5 S2 c1ccc(cc1)....
48 1Q6J ic50 = 0.016 uM 335 C29 H25 F4 N3 O6 P2 c1ccc(cc1)....
49 3EB1 Ki = 16 uM LZQ C24 H21 N O4 c1ccc(cc1)....
50 1G7F Ki = 3.4 uM INZ C27 H33 N3 O9 CCCCCNC(=O....
51 2ZMM Ki = 25 nM 35B C21 H23 Br N2 O6 S CNC(=O)N(c....
52 1AAX - BPM C13 H14 O8 P2 c1cc(ccc1C....
53 1BZC Ki = 12 uM TPI C17 H17 F2 N2 O7 P c1cc(cc2c1....
54 2QBQ Ki = 0.036 uM 4B3 C23 H28 Br N O5 S CC1(CC(CC(....
55 5K9W Kd = 26 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
56 2CMC ic50 = 1750 nM DFM C21 H24 F2 N3 O6 P CC(=O)N[C@....
57 2CMB ic50 = 65 nM F17 C32 H29 N5 O9 S2 c1ccc(cc1)....
58 2F70 ic50 = 33.5 uM UN6 C16 H19 N3 O7 S2 c1cc(cc(c1....
59 1KAV Ki = 1.5 uM FEP C18 H20 F4 O6 P2 c1cc(ccc1C....
60 2NT7 Ki = 0.3 uM 902 C25 H25 Br N6 O5 S2 c1ccc(cc1)....
61 1C87 Ki = 63 uM OPA C10 H9 N O6 S C1COCc2c1c....
62 5KAB - OTA C10 H10 N2 O5 S C1CNCc2c1c....
63 2H4K Ki = 3.2 uM 509 C13 H9 Br O5 S c1ccc(cc1)....
64 1G7G Ki = 0.25 uM INX C30 H37 N3 O10 CCCCCNC(=O....
65 5T19 - 73U C16 H17 N3 O3 S Cc1ccc(cc1....
66 1C86 Ki = 20 uM OPA C10 H9 N O6 S C1COCc2c1c....
67 2H4G Ki = 0.3 uM 694 C13 H9 Br O6 S c1cc(ccc1c....
68 5KA1 Kd = 33 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
69 2BGE ic50 = 1608 uM T2D C8 H8 N2 O3 S c1ccc(cc1)....
70 1PXH - SNA C32 H41 F4 N5 O13 P2 S c1cc(ccc1C....
71 2QBP Ki = 0.004 uM 527 C25 H25 Br N2 O7 S2 c1ccc(cc1)....
72 1Q6M ic50 = 0.013 uM P27 C29 H23 F6 N3 O6 P2 c1ccc2c(c1....
73 2VEW ic50 = 64 nM IZ3 C27 H22 F2 N4 O5 S2 c1ccc(c(c1....
74 2B07 Ki = 0.37 uM 598 C25 H24 N2 O7 S3 c1ccc(cc1)....
75 3I7Z - ASP ALA ASP GLU TYR LEU n/a n/a
76 1EEN - ALA ASP PBF PTR LEU ILE PRO n/a n/a
77 1LQF - BGD C32 H34 F4 N4 O12 P2 c1ccc(cc1)....
78 2BGD ic50 = 2.47 uM T1D C15 H14 N2 O4 S COc1ccc(cc....
79 1T49 ic50 = 22 uM 892 C23 H18 Br2 N2 O7 S2 CCc1c(c2cc....
80 2NTA Ki = 16 uM 521 C12 H9 Cl N2 O3 S2 c1ccc(cc1)....
81 1NWL - 964 C19 H27 N5 O5 S2 CC(=O)NCCS....
82 2VEY ic50 = 43 nM IZ5 C29 H29 F N4 O5 S2 c1ccc(cc1)....
83 5KA7 Kd = 45 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
84 2FJM ic50 = 142 nM 073 C32 H28 F2 N3 O5 P COC(=O)c1c....
85 1GFY - COL C10 H9 N O5 S2 C1CSCc2c1c....
86 1NZ7 - 901 C32 H40 N4 O10 S CCc1cc(ccc....
87 3CWE ic50 = 0.12 uM 825 C22 H18 Br F2 O4 P c1ccc(cc1)....
88 2CNG ic50 = 110 nM IZE C21 H16 F6 N4 O4 S c1cc(ccc1C....
89 2CM8 ic50 = 1350 nM F16 C9 H7 N O4 S c1cc(cc(c1....
90 1BZJ Ki = 22 uM PIC C12 H9 F2 O5 P c1cc(cc2c1....
91 2F6W - UN3 C10 H11 N3 O3 S Cn1c(cc(n1....
92 1NO6 - 794 C19 H13 N O5 c1ccc2c(c1....
93 1C84 Ki = 9.9 uM 761 C13 H9 N O5 c1ccc2cc(c....
94 5KA9 Kd = 39 uM OTA C10 H10 N2 O5 S C1CNCc2c1c....
95 4GE6 ic50 = 75 nM B26 C42 H45 Br F2 I N6 O11 P Cc1cc(ccc1....
96 4GE5 ic50 = 0.27 uM A89 C30 H31 Br F2 I N4 O7 P Cc1cc(ccc1....
97 4GE2 ic50 = 0.9 uM 75A C24 H28 F2 I N4 O7 P CC(=O)N[C@....
98 3D44 - LEU ASP GLU PTR VAL ALA THR ARG n/a n/a
99 3D42 - LEU THR GLU PTR VAL ALA THR ARG n/a n/a
100 3O5X ic50 = 5.5 uM JZG C33 H27 N5 O4 Cn1c2cc(c(....
101 4RDD ic50 = 16.8 uM 3LU C21 H22 N3 O8 S2 c1ccc(cc1)....
102 4RH9 - PHE SER ALA PTR PRO SER GLU GLU ASP n/a n/a
103 4RH5 Kd = 127.3 nM PHE SER ALA PTR PRO SER GLU GLU ASP n/a n/a
104 3QCH ic50 = 3.3 uM NX2 C13 H11 Cl2 N O3 S3 CS(=O)(=O)....
105 3QCI ic50 = 3.8 uM NX3 C18 H14 Cl2 N2 O3 S3 c1cc(cc(c1....
106 3QCJ ic50 = 0.5 uM NX4 C20 H15 Cl2 N O6 S3 COc1ccc(cc....
107 3QCL ic50 = 4 uM NXV C18 H14 Cl2 O3 S c1cc(c(cc1....
108 3QCE ic50 = 6.6 uM NXY C12 H8 Cl2 O2 S2 c1cc(c(cc1....
109 3QCM - NXW C27 H25 Cl2 N3 O3 S CNCCNCC(=O....
110 3QCF ic50 = 6.6 uM NXY C12 H8 Cl2 O2 S2 c1cc(c(cc1....
111 3QCG - NX1 C12 H8 Br Cl O2 S2 c1cc(c(cc1....
112 3QCK ic50 = 5.8 uM NX5 C14 H10 Cl2 O2 S c1ccc(c(c1....
113 5EHR Kd = 73 nM 5OD C16 H19 Cl2 N5 CC1(CCN(CC....
114 5EHP ic50 = 12 uM 5OA C16 H19 Cl2 N5 C[C@@H]1CN....
115 2CJZ - PTR C9 H12 N O6 P c1cc(ccc1C....
116 4J51 ic50 = 259 nM N75 C28 H20 Cl N O6 c1cc(cc(c1....
117 2I5X - UA5 C8 H11 N O3 S CCc1ccc(cc....
118 2I4H - UA1 C24 H32 N4 O8 S CC(C)(C)OC....
119 2H02 ic50 = 0.32 uM 2UN C19 H21 N O7 S COC(=O)C(C....
120 2I4G - UA1 C24 H32 N4 O8 S CC(C)(C)OC....
121 2H04 ic50 = 0.07 uM 4UN C21 H21 N5 O5 S Cc1nc(no1)....
122 2H03 ic50 = 0.09 uM 3UN C21 H32 N2 O9 S CCOC(=O)C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LEU ASP GLU PTR VAL ALA THR ARG; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 LEU ASP GLU PTR VAL ALA THR ARG 1 1
2 LEU THR GLU PTR VAL ALA THR ARG 0.788235 0.943396
3 ACE PTR GLU GLU ILE GLU 0.55 0.888889
4 ASP ALA ASP GLU FTY LEU NH2 0.534653 0.833333
5 SEP GLN GLU PTR 0.52 0.854545
6 GLU VAL PTR GLU SER PRO 0.495726 0.735294
7 THR ASN GLU TYR TYR VAL 0.48 0.745455
8 ACE PTR GLU GLU GLY 0.48 0.839286
9 ACE PTR GLU GLU ILE ACE 0.471698 0.888889
10 ASP PHE GLU ASP TYR GLU PHE ASP 0.471698 0.722222
11 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.469027 0.629032
12 SER PTR VAL ASN VAL GLN ASN 0.469027 0.862069
13 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.468085 0.7
14 ASP PHE GLU GLU ILE 0.465347 0.679245
15 ASN LYS PTR GLY ASN CA 0.464286 0.758065
16 ACE ARG GLU PTR VAL ASN VAL 0.463415 0.793651
17 GLY GLU ALA TPO VAL PTR ALA 0.456897 0.925926
18 ASP SEP TYR GLU VAL LEU ASP LEU 0.456693 0.909091
19 ASP ALA ASP GLU TYR LEU 0.453704 0.807692
20 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.449153 0.688525
21 ACE ASP ALA ASP GLU FTY LEU NH2 0.448276 0.851852
22 ARG LEU ASN PTR ALA GLN LEU TRP HIS ARG 0.447368 0.87037
23 ACE PRO ASP PTR GLU ASN LEU 0.443548 0.714286
24 ALA PTR ARG 0.441176 0.766667
25 THR ASN GLU TYR LYS VAL 0.436364 0.719298
26 GLN TYR PHE MET TPO GLU PTR VAL ALA 0.429577 0.742424
27 LYS GLN TRP ASP ASN TYR GLU PTR ILE TRP 0.42953 0.742424
28 THR ASN GLU PHE ALA PHE 0.428571 0.648148
29 THR ASN GLU PHE TYR PHE 0.428571 0.690909
30 ALA GLU ALA VAL PRO TRP LYS SER GLU 0.422222 0.66
31 LEU GLU PHE GLN GLY 0.416667 0.631579
32 PHE SER ALA PTR VAL SER GLU GLU ASP 0.411765 0.793103
33 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.411348 0.632353
34 CYS ASP PTR ALA ASN PHE LYS 0.407692 0.774194
35 ACE ASP ASP PTR VAL ASN VAL 0.40678 0.888889
36 ASP GLY PTR MET PRO 0.406504 0.685714
37 GLU GLU GLN GLU GLU TYR 0.404255 0.711538
38 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.40411 0.714286
39 SEP GLN GLU TYR NH2 0.401869 0.839286
40 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.40146 0.701493
41 PRO GLN PTR GLU PTR ILE PRO ALA 0.4 0.685714
Similar Binding Sites (Proteins are less than 50% similar to leader)
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