Receptor
PDB id Resolution Class Description Source Keywords
2CJZ 1.7 Å EC: 3.1.3.48 CRYSTAL STRUCTURE OF THE C472S MUTANT OF HUMAN PROTEIN TYROSINE PHOSPHATASE PTPN5 (STEP, STRIATUM ENRICHED P HOSPHATASE) IN COMPLEX WITH PHOSPHOTYROSINE HOMO SAPIENS PROTEIN PHOSPHATASE STEP PTPN5 HYDROLASE PHOSPHATASE
Ref.: LARGE-SCALE STRUCTURAL ANALYSIS OF THE CLASSICAL HU PROTEIN TYROSINE PHOSPHATOME. CELL(CAMBRIDGE,MASS.) V. 136 352 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1538;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
PTR A:1537;
Valid;
none;
submit data
261.168 C9 H12 N O6 P c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CJZ 1.7 Å EC: 3.1.3.48 CRYSTAL STRUCTURE OF THE C472S MUTANT OF HUMAN PROTEIN TYROSINE PHOSPHATASE PTPN5 (STEP, STRIATUM ENRICHED P HOSPHATASE) IN COMPLEX WITH PHOSPHOTYROSINE HOMO SAPIENS PROTEIN PHOSPHATASE STEP PTPN5 HYDROLASE PHOSPHATASE
Ref.: LARGE-SCALE STRUCTURAL ANALYSIS OF THE CLASSICAL HU PROTEIN TYROSINE PHOSPHATOME. CELL(CAMBRIDGE,MASS.) V. 136 352 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 2CJZ - PTR C9 H12 N O6 P c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 2CJZ - PTR C9 H12 N O6 P c1cc(ccc1C....
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: PTR; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 PTR 1 1
2 0A1 0.659091 0.666667
3 TYS 0.571429 0.77551
4 TYR 0.521739 0.675
5 DTY 0.521739 0.675
6 4AF 0.520833 0.609756
7 BPM 0.488889 0.666667
8 88L 0.478261 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CJZ; Ligand: PTR; Similar sites found: 110
This union binding pocket(no: 1) in the query (biounit: 2cjz.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1I8T FAD 0.01144 0.43589 1.31148
2 3CV7 NAP 0.02893 0.41047 1.31148
3 3CV7 C2U 0.03001 0.41047 1.31148
4 3CTY FAD 0.02155 0.42387 1.63934
5 1JDC GLC GLC GLC GLC 0.02719 0.40915 1.63934
6 2J9D ADP 0.02726 0.404 1.68067
7 2J9D AMP 0.02537 0.40074 1.68067
8 1MO9 KPC 0.02568 0.44858 1.96721
9 2RHO GSP 0.007405 0.43239 1.96721
10 1ZGD NAP 0.01163 0.42709 1.96721
11 2DKH 3HB 0.02428 0.42534 1.96721
12 2DKH FAD 0.01919 0.42534 1.96721
13 2VAR KDG 0.009532 0.41314 1.96721
14 2VAR KDF 0.01265 0.40533 1.96721
15 1NVT NAP 0.006156 0.44334 2.09059
16 1ZSQ PIB 0.000001149 0.65355 2.29508
17 2QZZ EMF 0.03712 0.41461 2.29508
18 2QZZ NAP 0.03582 0.41461 2.29508
19 1ION ADP 0.01696 0.40201 2.46914
20 1CF2 NAP 0.01466 0.4279 2.62295
21 1QM5 PLP 0.02385 0.42669 2.62295
22 1Q3Q ANP 0.01956 0.41613 2.62295
23 2RGO FAD 0.0417 0.41456 2.62295
24 3CIF NAD 0.033 0.40478 2.62295
25 3KRB NAP 0.02648 0.40358 2.62295
26 3ZLB ANP 0.007586 0.43817 2.95082
27 5UAO FAD 0.02077 0.42945 2.95082
28 2V3A FAD 0.02185 0.42367 2.95082
29 3H4T UDP 0.02003 0.40716 2.95082
30 4UUG PXG 0.007573 0.43663 3.01205
31 2ZPT A3P 0.04541 0.40756 3.05085
32 2UUU PL3 0.01593 0.44568 3.27869
33 2UUU FAD 0.01354 0.44568 3.27869
34 4MIG G3F 0.02641 0.42415 3.27869
35 1V59 FAD 0.02361 0.42404 3.27869
36 3W8X FAD 0.03357 0.42265 3.27869
37 1H6C SIN 0.04055 0.40451 3.27869
38 1FDJ 2FP 0.01304 0.40334 3.27869
39 4TM3 FAD 0.02661 0.43564 3.60656
40 2B9W FAD 0.02203 0.43087 3.60656
41 2BRY FAD 0.01348 0.4261 3.60656
42 2Q1S NAI 0.04472 0.41288 3.60656
43 5AYV NAP 0.02722 0.40718 3.60656
44 1IYE PGU 0.008462 0.44119 3.93443
45 3C1O NAP 0.01143 0.42732 3.93443
46 1RWQ 5AP 0.0388 0.41277 3.93443
47 3WQT ANP 0.03004 0.40065 3.93443
48 4HEQ FMN 0.009842 0.42768 4.10959
49 2F5Z FAD 0.02981 0.41576 4.2623
50 1RM4 NDP 0.0419 0.40556 4.2623
51 4CO3 ATP 0.01508 0.4198 4.46429
52 3EYA TDP 0.02551 0.40697 4.59016
53 3EYA FAD 0.0411 0.4059 4.59016
54 9LDT NAD 0.01339 0.42645 4.91803
55 4ZGS NAD 0.02383 0.40158 4.91803
56 2X2T GAL NGA 0.007236 0.41918 5.22876
57 2BGS NDP 0.02329 0.40833 5.2459
58 1R37 NAD 0.04869 0.40395 5.2459
59 5MEX SZZ 0.004462 0.46226 5.57377
60 2GVC FAD 0.008681 0.43629 5.57377
61 1EBF NAD 0.02294 0.41524 5.57377
62 1DXY NAD 0.02575 0.40712 5.57377
63 1HXD BTN 0.02715 0.40082 5.57377
64 4KYQ FLC 0.00005727 0.41048 5.76923
65 1QX4 FAD 0.02127 0.4244 5.83942
66 1RSG FAD 0.005958 0.45812 5.90164
67 5GJO PLP 0.01405 0.40793 5.90164
68 3OIX FMN 0.02502 0.406 5.90164
69 3N0S ACO 0.04916 0.40649 5.97015
70 3F6R FMN 0.01163 0.41189 6.08108
71 2VOH CIT 0.001582 0.4287 6.36943
72 3O2Q PRO THR SEP PRO SER TYR 0.0001797 0.51461 6.54206
73 4L2I FAD 0.0212 0.41475 6.55738
74 1DQX BMP 0.02744 0.40571 6.74157
75 1X1Z BMP 0.02247 0.4357 6.74603
76 2AMT 1AA 0.01956 0.41937 6.91824
77 5THZ SAH 0.008703 0.43035 7.21311
78 1CZA G6P 0.00395 0.42521 7.54098
79 5KQG 6VX 0.0002815 0.42205 7.86517
80 4BVA NDP 0.008639 0.43788 7.86885
81 2B9H ADP 0.02937 0.4027 7.86885
82 3LN9 FLC 0.004567 0.40463 7.91367
83 2GAG FAD 0.03976 0.41255 8.08081
84 2GAG FOA 0.03976 0.41255 8.08081
85 2GAG NAD 0.02877 0.41078 8.08081
86 5H3A D16 0.01688 0.40811 8.48057
87 5H3A UMP 0.01179 0.40811 8.48057
88 1OHE ACE ALA SEP PRO 0.0000003578 0.64938 8.52459
89 1U26 IHS 0.000005105 0.60503 8.85246
90 3LXD FAD 0.03911 0.40606 9.5082
91 1PJS NAD 0.01586 0.40005 9.5082
92 5M3E APR 0.0402 0.40056 9.69697
93 2D37 FMN 0.03461 0.40762 10.2273
94 2D37 NAD 0.03639 0.40762 10.2273
95 1DR1 NAP 0.01502 0.43785 10.582
96 4RW3 DKA 0.001254 0.45163 11.5894
97 3A0T ADP 0.02614 0.40187 11.8421
98 3AD8 NAD 0.02409 0.41043 12.1212
99 3LAD FAD 0.03851 0.41 12.459
100 4XB2 HSE 0.03164 0.4055 13.1343
101 4XB2 NDP 0.02109 0.4055 13.1343
102 4WOH 4NP 0.0000002922 0.56786 13.253
103 1W0J ADP BEF 0.02407 0.40439 13.9706
104 5ACM MBT 0.008231 0.40729 15.3153
105 3V0H I3P 0.0000007296 0.54404 17.0492
106 1TIP F6P 0.01383 0.41258 17.801
107 2XVM SAH 0.01074 0.41597 19.0955
108 3HRD FAD 0.02636 0.42024 20.625
109 3F81 STT 0.00002578 0.53047 22.4044
110 2IMG MLT 0.000006773 0.56905 25.1656
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