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Receptor
PDB id Resolution Class Description Source Keywords
3BM5 2.4 Å EC: 2.5.1.47 CRYSTAL STRUCTURE OF O-ACETYL-SERINE SULFHYDRYLASE FROM ENTA HISTOLYTICA IN COMPLEX WITH CYSTEINE ENTAMOEBA HISTOLYTICA HM-1:IMSS CYSTEINE SYNTHASE CYS-OASS COMPLEX DOMAIN MOVEMENT PYRIDOPHOSPHATE LYASE LYASE-BIOSYNTHETIC PROTEIN COMPLEX
Ref.: CRYSTAL STRUCTURE OF NATIVE O-ACETYL-SERINE SULFHYD FROM ENTAMOEBA HISTOLYTICA AND ITS COMPLEX WITH CYS STRUCTURAL EVIDENCE FOR CYSTEINE BINDING AND LACK O INTERACTIONS WITH SERINE ACETYL TRANSFERASE. PROTEINS V. 72 1222 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CYS B:402;
Valid;
none;
Kd = 1.1 mM
121.158 C3 H7 N O2 S C([C@...
PLP A:342;
B:343;
Invalid;
Invalid;
none;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
SO4 A:1;
A:340;
A:341;
B:340;
B:341;
B:342;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
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 (20)
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 4IL5 - ILE C6 H13 N O2 CC[C@H](C)....
16 4JBN - SER PRO SER ILE n/a n/a
17 4JBL Kd = 0.5 mM MET C5 H11 N O2 S CSCC[C@@H]....
18 3BM5 Kd = 1.1 mM CYS C3 H7 N O2 S C([C@@H](C....
19 1D6S Kd = 78 uM MET PLP n/a n/a
20 3VC3 - C6P C11 H17 N2 O7 P S Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CYS; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 CYS 1 1
2 DCY 1 1
3 DSN 0.65 0.84
4 SER 0.65 0.84
5 HCS 0.608696 0.916667
6 2RA 0.571429 0.807692
7 ABA 0.571429 0.75
8 DBB 0.571429 0.75
9 C2N 0.545455 0.791667
10 ASP 0.521739 0.703704
11 DAS 0.521739 0.703704
12 ASN 0.521739 0.612903
13 CSS 0.52 0.807692
14 DAB 0.5 0.777778
15 HSE 0.5 0.75
16 LEU 0.48 0.692308
17 AS2 0.48 0.692308
18 API 0.48 0.62069
19 NVA 0.48 0.666667
20 CSO 0.48 0.677419
21 HL5 0.448276 0.740741
22 GLU 0.444444 0.642857
23 DGL 0.444444 0.642857
24 GGL 0.444444 0.642857
25 ORN 0.428571 0.740741
26 ALA 0.428571 0.608696
27 DAL 0.428571 0.608696
28 NLE 0.413793 0.62069
29 3GC 0.405405 0.647059
30 UN1 0.4 0.62069
31 MED 0.4 0.666667
32 DLY 0.4 0.714286
33 MET 0.4 0.666667
34 11C 0.4 0.62069
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JBL; Ligand: MET; Similar sites found with APoc: 172
This union binding pocket(no: 1) in the query (biounit: 4jbl.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2CJH AKG 1.17994
2 5X40 ACP 1.71233
3 4E1Z 0MX 1.71821
4 4KCT FDP 1.76991
5 1KY8 NAP 1.76991
6 4GA6 AMP 1.76991
7 3HQP FDP 1.76991
8 5MW4 5JU 1.79641
9 4AT3 LTI 2.00669
10 3RNM FAD 2.0649
11 1R6T TYM 2.0649
12 1BW9 NAD 2.0649
13 3LXK MI1 2.14067
14 1T26 GBD 2.17391
15 1T26 NAI 2.17391
16 2A92 NAI 2.18069
17 6B3V 7DQ 2.35988
18 6B3V ANP 2.35988
19 3S2U UD1 2.35988
20 4R5M 4NO 2.35988
21 2C42 TPP 2.35988
22 2C42 PYR 2.35988
23 5J60 FAD 2.5
24 3SLS ANP 2.63158
25 5WS9 AMP 2.65487
26 5W0N 2KH 2.65487
27 1OFD AKG 2.65487
28 4IP7 FBP 2.65487
29 5DNC ASN 2.65487
30 6FRN FMN 2.65487
31 4WOP CTP 2.66667
32 1UPT GTP 2.92398
33 4A2A ATP 2.94985
34 4A2B AGS 2.94985
35 4LY9 1YY 2.94985
36 4LY9 S6P 2.94985
37 3GNI ATP 2.94985
38 6EL3 NAP 2.94985
39 4Y4V DAL 2.94985
40 4PIV NDP 2.94985
41 3FXU TSU 2.95082
42 5WO4 B7V 2.98013
43 1GEG NAD 3.125
44 2VAP GDP 3.24484
45 3HJ1 UTP 3.24484
46 1G51 AMO 3.24484
47 3HIY UTP 3.24484
48 2VBF TPP 3.24484
49 5GZ9 MAN 3.27869
50 1T57 FMN 3.39806
51 1QZR ANP 3.53982
52 1W5F G2P 3.53982
53 2IYF UDP 3.53982
54 5LU5 M7P 3.5533
55 5JFL NAD 3.62595
56 4GJ3 0XP 3.64238
57 5L3R GCP 3.65448
58 4Q9N NAI 3.69128
59 5GM1 SAH 3.7037
60 4UAA 3GK 3.80228
61 4UA7 3GK 3.80228
62 4DDS 0J7 3.80228
63 4DE1 0J6 3.80228
64 4DDY DN6 3.80228
65 6BU3 3GK 3.81679
66 1KNR FAD 3.83481
67 2OHH FMN 3.83481
68 5SXS NIZ 3.83481
69 4EI7 GDP 3.83481
70 6ECU SAH 3.83481
71 4A62 ANP 4.0625
72 3CTY FAD 4.07523
73 5Y9D FAD 4.12979
74 5AWM ANP 4.12979
75 2YCH ATP 4.12979
76 6ES0 BW8 4.4164
77 5JIC ADP 4.42478
78 5JIC N7E 4.42478
79 3LAD FAD 4.42478
80 2UYT ADP 4.42478
81 2UYT LRH 4.42478
82 3FVQ ATP 4.42478
83 3GPO APR 4.42478
84 1LDN NAD 4.43038
85 4BNU 9KQ 4.46097
86 1GVE NAP 4.58716
87 2YVJ NAI 4.58716
88 2DC1 NAD 4.66102
89 2VVL FAD 4.71976
90 4EIL NDP 4.71976
91 1AKV FMN 4.7619
92 2WET FAD 5.01475
93 1L2T ATP 5.10638
94 4Y85 499 5.42169
95 5WKC FAD 5.60472
96 5WKC AUJ 5.60472
97 2VBA P4T 5.60472
98 6HOY TSN 5.62914
99 1TE2 PGA 5.75221
100 2JIG PD2 5.80357
101 2GJ8 ALF GDP 5.81395
102 6GAQ FMN 5.84416
103 3QPB URA 6.02837
104 3F6R FMN 6.08108
105 1ZBQ NAD 6.42202
106 3PFG SAM 6.46388
107 3PFG TLO 6.46388
108 4XVU ATP 6.52174
109 5O3Q CMP 6.66667
110 1NNU TCT 6.66667
111 1NNU NAD 6.66667
112 1R4A GNP 6.66667
113 4D9M 0JO 6.78466
114 4DXD GDP 6.78466
115 4Z87 5GP 6.78466
116 4D9C PMP 6.78466
117 1VB3 KPA 7.00935
118 1V1A ADP 7.11974
119 3RK1 ATP 7.173
120 1ZEM NAD 7.25191
121 1BAI 0Q4 7.25806
122 1J0D 5PA 7.37463
123 2JLD AG1 7.37463
124 1AG9 FMN 7.42857
125 3MN9 ATP 7.48663
126 1JJE BYS 7.65766
127 1F0X FAD 7.66962
128 2H6T IVA VAL VAL STA ALA STA 7.66962
129 2R75 01G 7.98817
130 6F7L FAD 8.25959
131 2J59 GTP 8.43373
132 1O3Y GTP 8.43373
133 5XDT GDP 8.44156
134 5XDT MB3 8.44156
135 4IMG NGF 8.53242
136 4PL8 ATP 8.55457
137 4PKG ATP 8.55457
138 1KXP ATP 8.55457
139 4H03 ATP 8.55457
140 1RQ2 CIT 8.55457
141 2CVQ NDP 8.8685
142 2A5F GTP 9.14286
143 5TDF 7A3 9.25926
144 3RLF ANP 9.43953
145 2W83 GTP 9.69697
146 1XS5 MET 9.95851
147 4B2D FBP 10.0295
148 2UZ1 TPP 10.0295
149 4X7Y SAH 10.219
150 4WZA ADP 10.3245
151 4WZA ACP 10.3245
152 4RJK TPP 10.3245
153 3KIF GDL 10.3774
154 3ZS9 ADP ALF 10.5263
155 6BFG FMN 10.7769
156 1P4C FMN 11.3158
157 1V7C HEY 11.396
158 2D0O ADP 12
159 5ZYN FAD 12.0944
160 4LRZ ADP 12.3223
161 3AD8 NAD 14.1414
162 1J2J GTP 20
163 1HE1 GDP 27.4074
164 3L6C MLI 29.4985
165 4QYS PLP SEP 29.4985
166 6CUZ FEV 34.8083
167 6AM8 PLT 35.1032
168 6AMI TRP 35.1032
169 6AM8 TRP 35.1032
170 3L6R MLI 41.0405
171 5B3A 0JO 43.6578
172 6C2Z P1T 49.2625
173 5D85 P1T 50
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