Receptor
PDB id Resolution Class Description Source Keywords
4JBN 1.87 Å EC: 2.5.1.47 CRYSTAL STRUCTURE OF O-ACETYL SERINE SULFHYDRYLASE FROM ENTA HISTOLYTICA IN COMPLEX WITH SERINE ACETYL TRANSFERASE DERIVT ETRAPEPTIDE, SPSI ENTAMOEBA HISTOLYTICA CYSTEINE SYNTHASE PEPTIDE INHIBITOR PLP FOLD TYPE 2 TRYPTSYNTHASE FAMILY LYASE SERINE ACETYL TRANSFERASE TRANSFERTRANSFERASE INHIBITOR COMPLEX
Ref.: MOLECULAR BASIS OF LIGAND RECOGNITION BY OASS FROM HISTOLYTICA: INSIGHTS FROM STRUCTURAL AND MOLECULAR SIMULATION STUDIES BIOCHIM.BIOPHYS.ACTA V.1830 4573 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SER PRO SER ILE C:400;
Valid;
none;
submit data
289.332 n/a O=C([...
SO4 A:401;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JBL 2 Å EC: 2.5.1.47 CRYSTAL STRUCTURE OF O-ACETYL SERINE SULFHYDRYLASE FROM ENTA HISTOLYTICA IN COMPLEX WITH METHIONINE ENTAMOEBA HISTOLYTICA CYSTEINE SYNTHASE SUBSTRATE ANALOG PLP FOLD TYPE 2 LYASESULFHYDRYLASE SERINE ACETYL TRANSFERASE TRANSFERASE
Ref.: MOLECULAR BASIS OF LIGAND RECOGNITION BY OASS FROM HISTOLYTICA: INSIGHTS FROM STRUCTURAL AND MOLECULAR SIMULATION STUDIES BIOCHIM.BIOPHYS.ACTA V.1830 4573 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4IL5 - ILE C6 H13 N O2 CC[C@H](C)....
2 4JBN - SER PRO SER ILE n/a n/a
3 4JBL Kd = 0.5 mM MET C5 H11 N O2 S CSCC[C@@H]....
4 3BM5 Kd = 1.1 mM CYS C3 H7 N O2 S C([C@@H](C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4IL5 - ILE C6 H13 N O2 CC[C@H](C)....
2 4JBN - SER PRO SER ILE n/a n/a
3 4JBL Kd = 0.5 mM MET C5 H11 N O2 S CSCC[C@@H]....
4 3BM5 Kd = 1.1 mM CYS C3 H7 N O2 S C([C@@H](C....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1Y7L Ki = 130 nM GLY ILE ASP ASP GLY MET ASN LEU ASN ILE n/a n/a
2 3IQG Kd = 24.9 uM MET ASN TRP ASN ILE n/a n/a
3 3IQH Kd = 25.8 uM MET ASN TYR ASP ILE n/a n/a
4 3IQI Kd = 38.7 uM MET ASN GLU ASN ILE n/a n/a
5 4LMB Kd = 186 uM CYS CYS n/a n/a
6 5I7A Kd = 0.32 uM 68Q C14 H10 Cl2 N2 O3 c1cc(cc(c1....
7 5I7R Kd = 1.7 uM 68W C20 H16 N2 O3 c1ccc(cc1)....
8 5I7O Kd = 3.4 uM S16 C14 H11 Cl N2 O3 c1cc(cc(c1....
9 5I6D Kd = 8 uM AU6 C15 H14 N2 O3 Cc1ccc(cc1....
10 5IW8 Kd = 2.2 uM 6EC C20 H16 N2 O4 c1ccc(cc1)....
11 3X44 - PUS C12 H17 N4 O9 P Cc1c(c(c(c....
12 2Q3D - PDA C11 H17 N2 O7 P Cc1c(c(c(c....
13 2Q3C Ki = 5 uM ASP PHE SER ILE n/a n/a
14 3ZEI ic50 = 0.103 uM AWH C20 H16 N2 O6 S CN1C(=O)/C....
15 5D85 - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
16 4IL5 - ILE C6 H13 N O2 CC[C@H](C)....
17 4JBN - SER PRO SER ILE n/a n/a
18 4JBL Kd = 0.5 mM MET C5 H11 N O2 S CSCC[C@@H]....
19 3BM5 Kd = 1.1 mM CYS C3 H7 N O2 S C([C@@H](C....
20 1D6S Kd = 78 uM MET PLP n/a n/a
21 3VC3 - C6P C11 H17 N2 O7 P S Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SER PRO SER ILE; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 SER PRO SER ILE 1 1
2 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.627119 0.926829
3 GLN ILE ILE 0.58 0.74359
4 VAL THR SER VAL VAL 0.525424 0.923077
5 ASP PHE SER ILE 0.513889 0.883721
6 ASP GLN ILE ILE 0.508772 0.74359
7 LYS GLN THR SER VAL 0.492537 0.8
8 ALA SER VAL SER ALA 0.491525 0.875
9 ALA ASP SER ASN PRO ILE ARG PRO VAL THR 0.464286 0.85
10 ALA ALA ALA ALA SER ALA ALA 0.457627 0.947368
11 GLY ILE ASP ASP GLY MET ASN LEU ASN ILE 0.447761 0.75
12 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.441558 0.745098
13 THR ILE THR SER 0.4375 0.926829
14 MET ASN TYR ASP ILE 0.43662 0.717391
15 ALA SER ASN SER ILE ALA SER GLY 0.435897 0.822222
16 ALA ILE ALA VAL 0.433333 0.725
17 MET ASN GLU ASN ILE 0.428571 0.733333
18 GLU GLU ILE ASP VAL VAL SER VAL 0.421687 0.863636
19 ASP GLU VAL THR SER THR THR SER SER SER 0.416667 0.878049
20 ALA LEU 0.411765 0.641026
21 ILE GLN GLN SER ILE GLU ARG ILE 0.411111 0.745098
22 ILE VAL 0.407407 0.6
23 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.404494 0.655172
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JBL; Ligand: MET; Similar sites found: 96
This union binding pocket(no: 1) in the query (biounit: 4jbl.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CJH AKG 0.01732 0.40493 1.17994
2 4E1Z 0MX 0.02896 0.40213 1.71821
3 4KCT FDP 0.003247 0.43689 1.76991
4 3HQP FDP 0.004661 0.42661 1.76991
5 1KY8 NAP 0.03307 0.41936 1.76991
6 4GA6 AMP 0.011 0.4169 1.76991
7 5MW4 5JU 0.04811 0.40384 1.79641
8 4AT3 LTI 0.03363 0.40679 2.00669
9 3RNM FAD 0.03117 0.42248 2.0649
10 1R6T TYM 0.03408 0.41405 2.0649
11 3LXK MI1 0.03174 0.40564 2.14067
12 1T26 NAI 0.04039 0.41535 2.17391
13 3S2U UD1 0.01995 0.40898 2.35988
14 4R5M 4NO 0.03781 0.40637 2.35988
15 2C42 TPP 0.04538 0.40094 2.35988
16 2C42 PYR 0.04538 0.40094 2.35988
17 5J60 FAD 0.00797 0.45253 2.5
18 3SLS ANP 0.02271 0.40606 2.63158
19 5W0N 2KH 0.01277 0.41162 2.65487
20 1OFD AKG 0.04909 0.40234 2.65487
21 4IP7 FBP 0.02016 0.40159 2.65487
22 5DNC ASN 0.01376 0.4009 2.65487
23 1UPT GTP 0.01244 0.41959 2.92398
24 4A2A ATP 0.005063 0.43968 2.94985
25 4A2B AGS 0.00577 0.43676 2.94985
26 4PIV NDP 0.04666 0.40141 2.94985
27 2VAP GDP 0.0118 0.43106 3.24484
28 3HJ1 UTP 0.009335 0.41849 3.24484
29 3HIY UTP 0.01394 0.4097 3.24484
30 1T57 FMN 0.02394 0.40644 3.39806
31 1W5F G2P 0.02951 0.406 3.53982
32 2IYF UDP 0.01845 0.40354 3.53982
33 5JFL NAD 0.02615 0.41265 3.62595
34 4Q9N NAI 0.04187 0.40396 3.69128
35 4UAA 3GK 0.00804 0.41493 3.80228
36 4UA7 3GK 0.008462 0.41383 3.80228
37 4DDS 0J7 0.008547 0.41361 3.80228
38 4DE1 0J6 0.01084 0.41088 3.80228
39 4DDY DN6 0.01306 0.4045 3.80228
40 1KNR FAD 0.01053 0.44589 3.83481
41 2OHH FMN 0.02118 0.40922 3.83481
42 5ITV NAI 0.02875 0.4128 3.92157
43 4A62 ANP 0.02346 0.40691 4.0625
44 3CTY FAD 0.03849 0.41815 4.07523
45 5AWM ANP 0.009614 0.41109 4.12979
46 2YCH ATP 0.02026 0.41022 4.12979
47 3GPO APR 0.02686 0.40534 4.42478
48 4BNU 9KQ 0.01575 0.41591 4.46097
49 1GVE NAP 0.01042 0.43882 4.58716
50 2YVJ NAI 0.02155 0.40385 4.58716
51 1AKV FMN 0.03095 0.4021 4.7619
52 2WET FAD 0.03514 0.41874 5.01475
53 1L2T ATP 0.02801 0.40438 5.10638
54 4Y85 499 0.01696 0.40539 5.42169
55 2VBA P4T 0.01696 0.41727 5.60472
56 2JIG PD2 0.005775 0.4194 5.80357
57 2GJ8 ALF GDP 0.01958 0.41541 5.81395
58 3F6R FMN 0.0218 0.40178 6.08108
59 1ZBQ NAD 0.04407 0.40384 6.42202
60 3PFG TLO 0.02025 0.43027 6.46388
61 4D9M 0JO 0.0001263 0.52407 6.78466
62 1VB3 KPA 0.001778 0.44141 7.00935
63 1ZEM NAD 0.03537 0.40313 7.25191
64 1BAI 0Q4 0.01122 0.43092 7.25806
65 1J0D 5PA 0.01897 0.41614 7.37463
66 2JLD AG1 0.02971 0.40968 7.37463
67 1AG9 FMN 0.01882 0.40687 7.42857
68 3MN9 ATP 0.01916 0.40822 7.48663
69 1JJE BYS 0.02299 0.40413 7.65766
70 1F0X FAD 0.02801 0.42065 7.66962
71 2R75 01G 0.01243 0.42856 7.98817
72 2J59 GTP 0.01953 0.41105 8.43373
73 1O3Y GTP 0.02465 0.40578 8.43373
74 5XDT GDP 0.01581 0.42168 8.44156
75 5XDT MB3 0.02382 0.41945 8.44156
76 4IMG NGF 0.0243 0.40289 8.53242
77 1T44 ATP 0.0194 0.40793 8.55457
78 4PL8 ATP 0.01955 0.40776 8.55457
79 1RQ2 CIT 0.03139 0.4003 8.55457
80 2A5F GTP 0.03361 0.40022 9.14286
81 5TDF 7A3 0.006721 0.42774 9.25926
82 3RLF ANP 0.02688 0.40382 9.43953
83 2W83 GTP 0.02483 0.40562 9.69697
84 1XS5 MET 0.008701 0.40795 9.95851
85 4X7Y SAH 0.04324 0.41286 10.219
86 3ZS9 ADP ALF 0.02798 0.40722 10.5263
87 1P4C FMN 0.02669 0.41454 11.3158
88 1V7C HEY 0.000002206 0.62605 11.396
89 2D0O ADP 0.01703 0.40325 12
90 4LRZ ADP 0.01846 0.4073 12.3223
91 3AD8 NAD 0.03114 0.41418 14.1414
92 3L6C MLI 0.00002639 0.48179 29.4985
93 4QYS PLP SEP 0.003272 0.45458 29.4985
94 5IXJ THR 0.002925 0.46455 35.1032
95 3L6R MLI 0.00001193 0.49548 41.0405
96 5B3A 0JO 0.00000002052 0.71932 43.6578
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