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Receptor
PDB id Resolution Class Description Source Keywords
1D5Z 2 Å NON-ENZYME: IMMUNE X-RAY CRYSTAL STRUCTURE OF HLA-DR4 COMPLEXED WITH PEPTIDOMIM SEB HOMO SAPIENS MHC CLASS II-SUPERANTIGEN COMPLEX IMMUNE SYSTEM-PEPTIDE INHCOMPLEX PEPTIDOMIMETIC INHIBITOR
Ref.: PEPTIDE AND PEPTIDE MIMETIC INHIBITORS OF ANTIGEN PRESENTATION BY HLA-DR CLASS II MHC MOLECULES. DESI STRUCTURE-ACTIVITY RELATIONSHIPS, AND X-RAY CRYSTAL STRUCTURES. J.MED.CHEM. V. 43 2135 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE ALC ARG ALA ODA SER LEU NH2 D:803;
Valid;
none;
submit data
865.047 n/a O=C([...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1D5Z 2 Å NON-ENZYME: IMMUNE X-RAY CRYSTAL STRUCTURE OF HLA-DR4 COMPLEXED WITH PEPTIDOMIM SEB HOMO SAPIENS MHC CLASS II-SUPERANTIGEN COMPLEX IMMUNE SYSTEM-PEPTIDE INHCOMPLEX PEPTIDOMIMETIC INHIBITOR
Ref.: PEPTIDE AND PEPTIDE MIMETIC INHIBITORS OF ANTIGEN PRESENTATION BY HLA-DR CLASS II MHC MOLECULES. DESI STRUCTURE-ACTIVITY RELATIONSHIPS, AND X-RAY CRYSTAL STRUCTURES. J.MED.CHEM. V. 43 2135 2000
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 208 families.
1 1D6E - ACE ALC ARG MPQ MET ALA SER TBG NH2 n/a n/a
2 1D5Z - ACE ALC ARG ALA ODA SER LEU NH2 n/a n/a
3 1D5M - ACE ALC ARG ALA MET CY1 SER LEU NH2 n/a n/a
4 1D5X - ACE ALC ARG MAA HAQ SEL n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 1D6E - ACE ALC ARG MPQ MET ALA SER TBG NH2 n/a n/a
2 1D5Z - ACE ALC ARG ALA ODA SER LEU NH2 n/a n/a
3 1D5M - ACE ALC ARG ALA MET CY1 SER LEU NH2 n/a n/a
4 1D5X - ACE ALC ARG MAA HAQ SEL n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 42 families.
1 1D6E - ACE ALC ARG MPQ MET ALA SER TBG NH2 n/a n/a
2 1D5Z - ACE ALC ARG ALA ODA SER LEU NH2 n/a n/a
3 1D5M - ACE ALC ARG ALA MET CY1 SER LEU NH2 n/a n/a
4 1D5X - ACE ALC ARG MAA HAQ SEL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACE ALC ARG ALA ODA SER LEU NH2; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE ALC ARG ALA ODA SER LEU NH2 1 1
2 ACE ALC ARG ALA MET CY1 SER LEU NH2 0.560811 0.705128
3 ACE ALC ARG MAA HAQ SEL 0.416667 0.7875
4 ACE ALC ARG MPQ MET ALA SER TBG NH2 0.411765 0.7125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1D5Z; Ligand: ACE ALC ARG ALA ODA SER LEU NH2; Similar sites found with APoc: 172
This union binding pocket(no: 1) in the query (biounit: 1d5z.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 5UGW GSH 2.85714
3 5F6U 5VK 3.18471
4 4WGF HX2 3.41463
5 3OYW TDG 3.73134
6 1XX4 BAM 4.16667
7 5T7I LAT NAG GAL 4.51613
8 1NF8 BOG 4.6875
9 6A0S NDP 4.6875
10 4RC8 STE 4.95496
11 6B21 C9V 4.97238
12 2HZQ STR 5.17241
13 1GEG GLC 5.20833
14 5MBC FMN 5.20833
15 5NBP BGC BGC BGC 5.43933
16 6E08 NAP 5.52486
17 4RHP PEF 5.52486
18 2BS5 BGC GAL FUC 5.55556
19 3A76 SPD 5.68182
20 4XNV BUR 5.72917
21 4QO5 NAG 5.72917
22 6FOF LAT 5.72917
23 4TV1 36M 5.72917
24 4MRP GSH 5.85774
25 1I0B PEL 5.85774
26 3G58 988 5.85774
27 5K53 STE 5.85774
28 1IS3 LAT 5.92593
29 1UMZ BGC BGC XYS BGC XYS GAL 6.07735
30 4EE7 PIS 6.07735
31 3EEB IHP 6.2201
32 5U97 PIT 6.25
33 5J75 6GQ 6.25
34 2D6M LBT 6.28931
35 4Y24 TD2 6.49351
36 3UIE ADX 6.5
37 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 6.62983
38 4DE2 DN3 6.62983
39 5L2R MLA 6.69456
40 5EZU MYR 6.74157
41 4MOB ADP 6.77083
42 2VFT SOR 6.77083
43 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 6.77083
44 2YLD CMO 7.08661
45 4QEK GLC 7.11297
46 1N5S ADL 7.14286
47 6D61 4AA 7.18232
48 1NU4 MLA 7.2165
49 3O01 DXC 7.29167
50 2UW1 GVM 7.29167
51 1W6P NDG GAL 7.46269
52 1GZW GAL BGC 7.46269
53 1W6O LAT 7.46269
54 4FFG 0U8 7.53138
55 3E70 GDP 7.53138
56 1H0A I3P 7.59494
57 1ZED PNP 7.73481
58 1U0A BGC BGC BGC BGC 7.73481
59 5NM7 GLY 7.73481
60 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 7.73481
61 4AVV CD 7.73481
62 4AVV GHE 7.73481
63 5H9Q TD2 7.74194
64 1NSZ GLC 7.8125
65 2Z77 HE7 7.91367
66 5OSW DIU 7.94979
67 4RW3 PLM 8.33333
68 5NIU 8YZ 8.59375
69 6FHQ DE5 8.62069
70 5LX9 OLB 8.78661
71 1Q7E MET 8.83978
72 4U0S ADP 8.83978
73 5OLK DTP 8.85417
74 5N2F 8HW 8.87097
75 3ZXE PGZ 9.02256
76 1ULE GLA GAL NAG 9.33333
77 5XNA SHV 9.42029
78 5XJ7 87O 9.45274
79 2IYG FMN 9.67742
80 4WVW SLT 9.72222
81 4YLZ LAT NAG GAL 9.80392
82 5M37 9SZ 9.89583
83 5M36 9SZ 9.89583
84 1TV5 N8E 9.94475
85 5JSD 1GN ACY GAL ACY 1GN BGC GAL BGC 10.0418
86 5JSD ACY 1GN GAL 1GN BGC ACY GAL BGC 10.0418
87 4W9N TCL 10.0418
88 3VSV XYP 10.4167
89 4I90 CHT 10.4972
90 5CX6 CDP 10.4972
91 5LHT TIH 10.4972
92 3GFZ FMN 10.4972
93 1P0Z FLC 10.687
94 2ZHL NAG GAL GAL NAG 10.8108
95 3NV3 GAL NAG MAN 10.8696
96 3KO0 TFP 10.8911
97 2BCG GER 10.9375
98 1B4N GUA 11.0497
99 6GNO XDI 11.1111
100 6DIO CIT 11.2971
101 1YRX FMN 11.5702
102 5X20 AOT 11.6022
103 1C1L GAL BGC 11.6788
104 5C1M OLC 11.7155
105 5C1M CLR 11.7155
106 3WG3 A2G GAL NAG FUC 11.7978
107 1SLT NDG GAL 11.9403
108 4YGF AZM 11.9658
109 5GLT BGC GAL NAG GAL 11.9792
110 3B00 16A 12.1339
111 4GC1 MAN MAN 12.1547
112 3I8T LBT 12.1951
113 6BR8 6OU 12.5523
114 6BR8 PGV 12.5523
115 6BR9 PGV 12.5523
116 5N26 73M 12.6374
117 1HK8 DGT 12.9707
118 4WN5 MVC 13.0435
119 1WW5 SGA BGC 13.125
120 5IM3 DTP 13.2597
121 5DG2 GAL GLC 13.3333
122 3WUR O4B 13.4503
123 5W7B MYR 13.4752
124 3CYI ATP 13.6364
125 2BYC FMN 13.8686
126 3QRC SCR 14.0127
127 3RLF MAL 14.0625
128 1R6N 434 14.0625
129 5TZO 7V7 14.3617
130 5X7Q GLC GLC GLC GLC 14.3646
131 5X7Q GLC GLC GLC GLC GLC 14.3646
132 3VV1 GAL FUC 14.375
133 3WV6 GAL BGC 14.6444
134 3WV6 GAL GLC 14.6444
135 3RS8 ALA TRP LEU PHE GLU ALA 14.6444
136 3N7S 3N7 14.7826
137 4BG4 ARG 15.1042
138 2GOO NDG 15.7895
139 6CED EYA 15.8879
140 2WOR 2AN 16
141 5JSP DQY 16.9154
142 5NFB 8VT 17.0455
143 5AB1 BCD TA5 HP6 MAN 17.1271
144 6GMN F4E 17.284
145 1YKD CMP 17.6796
146 3KP6 SAL 17.8808
147 3KIF GDL 17.9245
148 1E4I NFG 18.41
149 2Y69 CHD 18.6047
150 4ZGM 32M 19.3548
151 5LWY OLB 19.6262
152 5V4R MGT 19.7531
153 2NZ2 CIR 19.8895
154 5Z84 CHD 21.4286
155 5W97 CHD 21.4286
156 5ZCO CHD 21.4286
157 4O4Z N2O 21.4286
158 5ZCO PGV 21.4286
159 5ODY 9SK 21.7391
160 1A78 TDG 23.1343
161 2YMZ LAT 24.6154
162 3WUD GLC GAL 25.7353
163 1QKQ MAN 26.0563
164 1X0P FAD 27.2727
165 4OGQ 7PH 27.5862
166 5OCA 9QZ 27.6042
167 5CHR 4NC 28.4672
168 5DYO FLU 29.6875
169 2VWA PTY 29.703
170 6A63 LAT 31.1594
171 5MWE TCE 37.1429
172 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 43.6975
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