Receptor
PDB id Resolution Class Description Source Keywords
6DWA 1.92 Å NON-ENZYME: IMMUNE STRUCTURE OF THE 4497 ANTIBODY FAB FRAGMENT BOUND TO A STAPH AUREUS WALL TECHOIC ACID ANALOG HOMO SAPIENS ANTIBODY FAB WALL TEICHOIC ACID WTA STAPHYLOCOCCUS AUREUSYSTEM
Ref.: STRUCTURAL INVESTIGATION OF HUMAN S. AUREUS-TARGETI ANTIBODIES THAT BIND WALL TEICHOIC ACID. MABS V. 10 979 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HD4 H:301;
B:301;
Valid;
Valid;
none;
none;
submit data
435.318 C13 H26 N O13 P CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5D6C 1.72 Å NON-ENZYME: IMMUNE STRUCTURE OF 4497 FAB BOUND TO SYNTHETIC WALL TEICHOIC ACID HOMO SAPIENS STAPHYLOCOCCUS AUREUS WALL TEICHOIC ACID ANTIBODY MRSA IMMU
Ref.: NOVEL ANTIBODY-ANTIBIOTIC CONJUGATE ELIMINATES INTR S. AUREUS. NATURE V. 527 323 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 5D6C - 57S C13 H26 N O13 P CC(=O)N[C@....
2 6DWA - HD4 C13 H26 N O13 P CC(=O)N[C@....
70% Homology Family (233)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 3HNT - AXR BXY BXY BXX n/a n/a
2 3HNV - AXR BXY BXY BXX n/a n/a
3 3HNS - AXR BXY BXY BXY BXX BXX n/a n/a
4 6N16 - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
5 6MQR - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
6 3QG6 ic50 = 0.73 nM TYR SER THR CYS TYR PHE ILE MET n/a n/a
7 3IF1 - NGA C8 H15 N O6 CC(=O)N[C@....
8 3IET Kd = 0.14 uM GLY THR LYS PRO PRO LEU GLU GLU LEU A2G n/a n/a
9 3PHQ - KDO C8 H14 O8 C1[C@H]([C....
10 2HRP - MET SER LEU PRO GLY ARG TRP LYS PRO LYS n/a n/a
11 5NBW - 8SK C20 H12 O c1ccc2c(c1....
12 6MSY - MAN MAN MAN MAN n/a n/a
13 3OAU - MAN MAN n/a n/a
14 6N35 - MAN C6 H12 O6 C([C@@H]1[....
15 6MUB - BMA MAN MAN MAN MAN n/a n/a
16 6MU3 - BMA MAN MAN MAN n/a n/a
17 3OAZ - 2M5 C8 H16 O6 C[C@@H]([C....
18 4RBP - KDO MAN MAN MAN MAN MAN n/a n/a
19 3OAY - BDF C6 H12 O6 C1[C@H]([C....
20 4OJF - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
21 5D6C - 57S C13 H26 N O13 P CC(=O)N[C@....
22 6DWA - HD4 C13 H26 N O13 P CC(=O)N[C@....
23 2BMK Kd = 2.4 uM PDD C11 H17 N2 O7 P Cc1c(c(c(c....
24 1WC7 - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
25 1WCB Kd = 26 nM PE1 C14 H24 N3 O7 P Cc1c(c(c(c....
26 1MJ7 Kd = 4.5 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
27 1MH5 Kd = 0.61 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
28 3I9G Kd = 1.1 nM S1P C18 H38 N O5 P CCCCCCCCCC....
29 1AJ7 Kd = 135 uM NPE C11 H13 N O7 P c1cc(ccc1[....
30 1GAF Kd = 10 nM NPE C11 H13 N O7 P c1cc(ccc1[....
31 3CFD - SPB C19 H19 N O3 c1ccc(cc1)....
32 4JN2 - C24 C27 H29 N7 O3 CCOC(=O)CC....
33 1U8M - GLU LEU ASP LYS TYR ALA SER n/a n/a
34 3IDG - ALA LEU ASP LYS TRP ASP n/a n/a
35 1TJG - GLU LEU ASP LYS TRP ALA SER n/a n/a
36 1U93 - GLU GLN ASP LYS TRP ALA SER n/a n/a
37 1U8H - ALA LEU ASP LYS TRP ALA SER n/a n/a
38 1U8Q - GLU LEU GLU LYS TRP ALA SER n/a n/a
39 3IDJ - GLU LEU ASP ORN TRP ALA SER n/a n/a
40 2F5B - GLU LEU ASP LYS TRP ALA SER n/a n/a
41 1U92 - GLU ALA ASP LYS TRP GLN SER n/a n/a
42 1U8I - GLU LEU ASP LYS TRP ALA ASN n/a n/a
43 1U95 - GLU LEU ASP HIS TRP ALA SER n/a n/a
44 1U8J - GLU LEU ASP LYS TRP ALA GLY n/a n/a
45 3IDI - ALA LEU ASP LYS TRP GLN ASN n/a n/a
46 3IDN - GLU LEU ASP HOX TRP ALA SER n/a n/a
47 1U91 - GLU ASN ASP LYS TRP ALA SER n/a n/a
48 3IDM - GLU LEU ASP NRG TRP ALA SER n/a n/a
49 1U8K - LEU GLU LEU ASP LYS TRP ALA SER LEU n/a n/a
50 2C1P - FNZ C18 H15 F N4 O c1cc(ccc1C....
51 2R2E - KDE C11 H18 O8 C=CCO[C@@]....
52 3SY0 - KDA KDO KDO n/a n/a
53 3OKL - KDA KDO n/a n/a
54 2R1Y Kd = 31 uM KDR KDO n/a n/a
55 2R2B - KDA KDO KDO n/a n/a
56 2G5B - PRO THR SER SER GLU GLN ILE n/a n/a
57 2R1X Kd = 16 uM KDD KDA n/a n/a
58 3OKK - KDA KDO n/a n/a
59 3OKE - KO2 C11 H18 O9 C=CCO[C@@]....
60 3OKN - KDO KDO KDA n/a n/a
61 3HZM Kd = 0.00000145 M KDO C8 H14 O8 C1[C@H]([C....
62 2R23 Kd = 190 uM KO1 KDA n/a n/a
63 1Q9W - KDO KDO KDO n/a n/a
64 3T65 - KDA KDO n/a n/a
65 2R1W Kd = 25 uM KDB KDA n/a n/a
66 3OKO - KDA KDO KDO n/a n/a
67 3HZV - KDA KDO KDO n/a n/a
68 3T4Y - KDO C8 H14 O8 C1[C@H]([C....
69 3OKD - KDO C8 H14 O8 C1[C@H]([C....
70 3T77 - KDA KDO n/a n/a
71 3HZY Kd = 10 uM KDA KDO KDO n/a n/a
72 3HZK Kd = 30 uM KDA KDO n/a n/a
73 2R2H - KO2 C11 H18 O9 C=CCO[C@@]....
74 3BPC Kd = 16 uM KDB KDA n/a n/a
75 4HGW Kd = 0.00000145 M KTU KDO n/a n/a
76 5XQW Kd = 1.6 nM 8EU C9 H12 N O5 P CCP(=O)(O)....
77 5TKJ - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
78 6CDP - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
79 6CDM - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
80 1Y0L Kd ~ 1 nM HAN C14 H19 N3 O2 Cc1cc2c(cc....
81 1E4W Kd = 25 nM SER HIS PHE ASN GLU TYR GLU n/a n/a
82 3V52 - GLU PRO GLN ALA PRO TRP MET GLU n/a n/a
83 3UYR - GLU PRO GLN ALA PRO TRP MET GLU n/a n/a
84 3V4U - GLU PRO GLN ALA PRO TRP MET GLU GLN n/a n/a
85 3UO1 - GLU PRO GLN ALA PRO TRP MET GLU GLN n/a n/a
86 1F3D - TPM C12 H18 N3 c1cc(ccc1C....
87 2OK0 Kd = 0.2 nM DT DC n/a n/a
88 1MRF - DI C10 H13 N4 O7 P c1nc2c(n1[....
89 1MRD - IDP C10 H14 N4 O11 P2 c1nc2c(n1[....
90 1MRE - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
91 6UG7 - SIA GAL NGA GLA GAL BGC n/a n/a
92 6UG8 - SIA GAL NGA GLA GAL BGC n/a n/a
93 5MY4 - PCA PHE ARG HIS ASP SER GLY TYR GLU VAL n/a n/a
94 3FO0 - BZH C12 H14 N4 O3 c1cc2c(cc1....
95 3FO2 - BZH C12 H14 N4 O3 c1cc2c(cc1....
96 3FO1 - BZH C12 H14 N4 O3 c1cc2c(cc1....
97 5MYO - PCA PHE ARG HIS ASP SER GLY TYR GLU VAL n/a n/a
98 1QYG - BCG C16 H19 N O4 C[N@]1[C@H....
99 1RIV - OBE C16 H19 N O5 C[N@H+]1[C....
100 1Q72 Kd = 0.00000145 M COC C17 H21 N O4 C[N@]1[C@H....
101 1RIU - RBE C15 H17 N O4 c1ccc(cc1)....
102 6OBD - ASN ASP THR SER GLN THR SER SER PRO SER OPE n/a n/a
103 3FN0 Kd ~ 40 uM TRP ASN TRP PHE ASP ILE THR ASN LYS n/a n/a
104 1S3K Kd = 0.24 uM FUC GAL NDG FUC n/a n/a
105 3EYV - FUC GAL NDG FUC n/a n/a
106 5I8C - ALA VAL GLY ILE GLY ALA VAL PHE LEU n/a n/a
107 2AJX - TGN C16 H22 N O5 P C[N@]1[C@H....
108 2AJZ - ECG C10 H17 N O3 C[N@]1[C@H....
109 2AK1 - BEZ C7 H6 O2 c1ccc(cc1)....
110 2AJV - COC C17 H21 N O4 C[N@]1[C@H....
111 2AJY - ECG C10 H17 N O3 C[N@]1[C@H....
112 5VH4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
113 1A4K Kd = 0.01 uM FRA C21 H23 N3 O7 CC(=O)Nc1c....
114 6DZN - AE3 C6 H14 O3 CCOCCOCCO
115 3IJH Kd = 100 uM KO2 C11 H18 O9 C=CCO[C@@]....
116 1YEE - PNB C13 H17 N2 O8 P c1cc(ccc1C....
117 1KN4 - PDE C13 H17 N2 O8 P C[C@@H](C(....
118 1YEG - BPN C7 H7 N O3 c1cc(ccc1C....
119 1YEK - NPO C6 H5 N O3 c1cc(ccc1[....
120 1YEI Kd = 35 nM PGG C12 H15 N2 O8 P c1cc(ccc1[....
121 1YEC - PNB C13 H17 N2 O8 P c1cc(ccc1C....
122 1YEJ Kd = 35 nM PNF C16 H23 N2 O8 P c1cc(ccc1[....
123 1YEF - PNC C14 H17 N3 O6 c1cc(ccc1C....
124 1KN2 - PNE C13 H17 N2 O8 P CC(C(=O)O)....
125 4OCX Kd = 3.6 pM MT1 C20 H23 N8 O5 CN(Cc1cnc2....
126 4S1D - 41M C16 H29 N5 O3 S C1[C@H]2[C....
127 1FLR Kd = 0.1 nM FLU C20 H12 O5 c1ccc(c(c1....
128 5JOP - GAL BGC NAG GAL n/a n/a
129 3QCU - NKN C17 H35 O7 P CCCCCCCCCC....
130 4ONF - ASP ALA GLU PHE ARG HIS ASP n/a n/a
131 1KEL Kd = 52 nM AAH C13 H19 N2 O7 P c1cc(ccc1C....
132 1JGU - HBC C20 H21 N O c1ccc(cc1)....
133 2DDQ - HRB C17 H27 N3 O5 CCCCC[C@@H....
134 2DQU Ki = 50 nM CPD C28 H36 Cl2 F3 N6 O8 P CCNC(=O)N(....
135 2DQT Ki = 50 nM CPD C28 H36 Cl2 F3 N6 O8 P CCNC(=O)N(....
136 6MQC - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
137 1JGL Kd = 2 nM EST C18 H24 O2 C[C@]12CC[....
138 1A0Q Ki = 27 nM HEP C15 H22 N O6 P CCCC[C@H](....
139 2Z93 Kd = 11.1 nM END C17 H24 O7 C1C=CCO[C@....
140 2Z92 Kd = 66.7 nM ENE C22 H30 O8 C1C=CCO[C@....
141 2R0W - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
142 5EOQ - LYS ARG GLU ALA ILE VAL LYS ALA ASP GLU n/a n/a
143 3EYS Kd = 3000 nM PCA PHE ARG HIS ASP SER n/a n/a
144 2IPU - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
145 2R0Z Kd = 3400 nM ALA LYS PHE ARG HIS ASP n/a n/a
146 6EV2 - BGC C6 H12 O6 C([C@@H]1[....
147 4YHY - M3L C9 H21 N2 O2 C[N+](C)(C....
148 3TWC - AML MAN MAN MAN MAN MAN MAN MAN MAN n/a n/a
149 6B3D - MAN MAN MAN MAN MAN MAN MAN n/a n/a
150 2V17 - THR ASP HIS GLY ALA GLU n/a n/a
151 1EAP - HEP C15 H22 N O6 P CCCC[C@H](....
152 6C5J Kd = 68.5 nM GP1 Z9M KDO KDO KDO n/a n/a
153 4M7J Kd = 0.781 uM KDA KDO KDO n/a n/a
154 6C5H Kd = 370 nM GP1 Z9M KDO KDO KDO n/a n/a
155 5T78 Kd = 43 nM NGA ALA PRO ASP THR ARG PRO ALA PRO n/a n/a
156 5T6P Kd = 880 nM ALA PRO ASP THR ARG PRO ALA PRO n/a n/a
157 4TUO - SIA GAL SIA GLC NGA n/a n/a
158 2HKF - LEU PRO GLY GLU GLU ASP LEU PRO GLY n/a n/a
159 1MFB - GLA MAN RAM RAM ABE MAN GLA n/a n/a
160 1MFD Kd = 4.9 uM GLA MMA ABE n/a n/a
161 1MFC - GLA MAN RAM ABE n/a n/a
162 1LO3 - AN1 C18 H16 O2 Cc1c2ccccc....
163 1LO0 - BC1 C19 H17 N3 O3 CN1c2ccccc....
164 1LO2 - OX1 C18 H16 O4 CC12c3cccc....
165 3BZ4 - EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM n/a n/a
166 3C6S - RAM RAM RAM GLC NAG RAM RAM RAM GLC NAG RAM n/a n/a
167 6DWI - HD4 C13 H26 N O13 P CC(=O)N[C@....
168 1M7D Ka = 1700000 M^-1 RAM RAE MAG n/a n/a
169 1M7I Ka = 250000 M^-1 RAM RAM RAM NAG RAO n/a n/a
170 1PZ5 Kd = 4 uM MET ASP TRP ASN MET HIS ALA ALA n/a n/a
171 5TKK - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
172 1XF2 - DT DT DT n/a n/a
173 6MQE - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
174 6DF1 - LEU PTR LEU n/a n/a
175 6DZR - FLC C6 H5 O7 C(C(=O)[O-....
176 5ALB - TIQ C23 H28 F2 N6 O4 S CCCSc1nc(c....
177 5ALC - TIQ C23 H28 F2 N6 O4 S CCCSc1nc(c....
178 1NGP - NPA C8 H7 N O5 c1cc(c(cc1....
179 4ODV - GP1 Z9M n/a n/a
180 1KEG - DT 64T DT DT n/a n/a
181 1EHL - 5HT DT n/a n/a
182 1C1E - ENH C10 H5 Cl6 N O2 CN1C(=O)[C....
183 1CLY - FUC GAL NAG NON FUC n/a n/a
184 1CT8 Kd = 0.3 uM TAA C20 H21 Cl2 F3 N3 O8 P c1cc(ccc1C....
185 1CE1 - GLY THR SER SER PRO SER ALA ASP n/a n/a
186 6DW2 - HD4 C13 H26 N O13 P CC(=O)N[C@....
187 1T66 - FLU C20 H12 O5 c1ccc(c(c1....
188 3GHB - LYS GLY VAL ARG ILE GLY PRO GLY GLN ALA n/a n/a
189 2W65 - ALA CIR GLY LEU THR GLY ARG HYP GLY n/a n/a
190 5DYO - FLU C20 H12 O5 c1ccc(c(c1....
191 4UIN Kd = 24 nM QI9 C20 H24 N2 O2 COc1ccc2c(....
192 3V0W Kd = 32 nM PA1 GLC GLC GLC GM0 GLA GM0 GMH KDO KDO n/a n/a
193 3IFL - ASP ALA GLU PHE ARG HIS ASP n/a n/a
194 3IFO - ASP ALA GLU PHE ARG HIS ASP n/a n/a
195 2CGR Kd = 53 nM GAS C23 H20 N4 O2 c1ccc(cc1)....
196 1YNK - SC5 C18 H26 N4 O2 C[C@H](c1c....
197 1I7Z Kd = 0.4 uM COC C17 H21 N O4 C[N@]1[C@H....
198 2O5Z Kd = 110 mM ANO C19 H28 O2 C[C@]12CCC....
199 25C8 - GEP C19 H29 N2 O3 C[N+]1(CCC....
200 35C8 - NOX C18 H26 N2 O4 c1cc(ccc1C....
201 1FL3 Kd = 0.16 uM SPB C19 H19 N O3 c1ccc(cc1)....
202 3CFB - SPB C19 H19 N O3 c1ccc(cc1)....
203 1UB5 - SPB C19 H19 N O3 c1ccc(cc1)....
204 1IND Ka = 11000000000 M^-1 EOT C20 H28 N4 O9 S c1cc(ccc1C....
205 1ZEA Kd = 6 uM DVA DPR GLY DSN DGN DHI DTY DAS DSN n/a n/a
206 1MEX - RAC C18 H18 N2 O5 CN(C)C(=O)....
207 1UM5 - SS1 C8 H10 O C[C@@H](c1....
208 1UM4 - SH4 C17 H19 N O4 P C[C@@H](c1....
209 1VPO Kd = 0.00000145 M TES C19 H28 O2 C[C@]12CC[....
210 1C5C Kd = 110 nM TK4 C12 H11 N O7 S2 CC(=O)Nc1c....
211 2PCP Kd = 2 nM 1PC C17 H25 N c1ccc(cc1)....
212 1D6V Kd = 670 nM HOP C23 H27 N O4 c1ccc(cc1)....
213 1Q0Y Kd ~ 1 nM MOI C17 H19 N O3 C[N@]1CC[C....
214 6CDO - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
215 6IDG Kd = 0.00000145 M 64T 5PY n/a n/a
216 4YHK ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
217 4YHM ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
218 4YHO ic50 = 2.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
219 4YHI ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
220 3O6M Kd = 33 nM PRO LYS LEU GLU PRO TRP LYS HIS PRO n/a n/a
221 1IGJ Kd = 0.1 nM DGX C41 H64 O14 C[C@@H]1[C....
222 1UZ8 Kd = 10.75 uM MAG FUC GAL n/a n/a
223 4ODT - GP1 Z9M n/a n/a
224 1RUM - BEZ C7 H6 O2 c1ccc(cc1)....
225 1ND0 - DP4 C14 H23 N O Si C[N+]1(CCC....
226 3LEY - LEU LEU GLU LEU ASP LYS TRP ALA NH2 n/a n/a
227 1RUP - BEZ C7 H6 O2 c1ccc(cc1)....
228 1RU9 - BEZ C7 H6 O2 c1ccc(cc1)....
229 1RUL - BEZ C7 H6 O2 c1ccc(cc1)....
230 3LEX Kd = 6.44 nM LEU LEU GLU LEU ASP LYS TRP ALA NH2 n/a n/a
231 1RUK - BEZ C7 H6 O2 c1ccc(cc1)....
232 1NCW - BEZ C7 H6 O2 c1ccc(cc1)....
233 1RUA - BEZ C7 H6 O2 c1ccc(cc1)....
50% Homology Family (249)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 3HNT - AXR BXY BXY BXX n/a n/a
2 3HNV - AXR BXY BXY BXX n/a n/a
3 3HNS - AXR BXY BXY BXY BXX BXX n/a n/a
4 6N16 - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
5 6MQR - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
6 3QG6 ic50 = 0.73 nM TYR SER THR CYS TYR PHE ILE MET n/a n/a
7 3IF1 - NGA C8 H15 N O6 CC(=O)N[C@....
8 3IET Kd = 0.14 uM GLY THR LYS PRO PRO LEU GLU GLU LEU A2G n/a n/a
9 3PHQ - KDO C8 H14 O8 C1[C@H]([C....
10 2HRP - MET SER LEU PRO GLY ARG TRP LYS PRO LYS n/a n/a
11 5NBW - 8SK C20 H12 O c1ccc2c(c1....
12 6MSY - MAN MAN MAN MAN n/a n/a
13 3OAU - MAN MAN n/a n/a
14 6N35 - MAN C6 H12 O6 C([C@@H]1[....
15 6MUB - BMA MAN MAN MAN MAN n/a n/a
16 6MU3 - BMA MAN MAN MAN n/a n/a
17 3OAZ - 2M5 C8 H16 O6 C[C@@H]([C....
18 4RBP - KDO MAN MAN MAN MAN MAN n/a n/a
19 3OAY - BDF C6 H12 O6 C1[C@H]([C....
20 4OJF - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
21 5D6C - 57S C13 H26 N O13 P CC(=O)N[C@....
22 6DWA - HD4 C13 H26 N O13 P CC(=O)N[C@....
23 2BMK Kd = 2.4 uM PDD C11 H17 N2 O7 P Cc1c(c(c(c....
24 1WC7 - PP3 C11 H17 N2 O7 P Cc1c(c(c(c....
25 1WCB Kd = 26 nM PE1 C14 H24 N3 O7 P Cc1c(c(c(c....
26 1MJ7 Kd = 4.5 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
27 1MH5 Kd = 0.61 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
28 1MFA Kd = 9.1 uM GLA MMA ABE n/a n/a
29 3I9G Kd = 1.1 nM S1P C18 H38 N O5 P CCCCCCCCCC....
30 1F4X Kd = 2.6 uM MGS C12 H23 N O7 C[C@@H]1[C....
31 1AJ7 Kd = 135 uM NPE C11 H13 N O7 P c1cc(ccc1[....
32 1GAF Kd = 10 nM NPE C11 H13 N O7 P c1cc(ccc1[....
33 3CFD - SPB C19 H19 N O3 c1ccc(cc1)....
34 4JN2 - C24 C27 H29 N7 O3 CCOC(=O)CC....
35 1U8M - GLU LEU ASP LYS TYR ALA SER n/a n/a
36 3IDG - ALA LEU ASP LYS TRP ASP n/a n/a
37 1TJG - GLU LEU ASP LYS TRP ALA SER n/a n/a
38 1U93 - GLU GLN ASP LYS TRP ALA SER n/a n/a
39 1U8H - ALA LEU ASP LYS TRP ALA SER n/a n/a
40 1U8Q - GLU LEU GLU LYS TRP ALA SER n/a n/a
41 3IDJ - GLU LEU ASP ORN TRP ALA SER n/a n/a
42 2F5B - GLU LEU ASP LYS TRP ALA SER n/a n/a
43 1U92 - GLU ALA ASP LYS TRP GLN SER n/a n/a
44 1U8I - GLU LEU ASP LYS TRP ALA ASN n/a n/a
45 1U95 - GLU LEU ASP HIS TRP ALA SER n/a n/a
46 1U8J - GLU LEU ASP LYS TRP ALA GLY n/a n/a
47 3IDI - ALA LEU ASP LYS TRP GLN ASN n/a n/a
48 3IDN - GLU LEU ASP HOX TRP ALA SER n/a n/a
49 1U91 - GLU ASN ASP LYS TRP ALA SER n/a n/a
50 3IDM - GLU LEU ASP NRG TRP ALA SER n/a n/a
51 1U8K - LEU GLU LEU ASP LYS TRP ALA SER LEU n/a n/a
52 2C1P - FNZ C18 H15 F N4 O c1cc(ccc1C....
53 2R2E - KDE C11 H18 O8 C=CCO[C@@]....
54 3SY0 - KDA KDO KDO n/a n/a
55 3OKL - KDA KDO n/a n/a
56 2R1Y Kd = 31 uM KDR KDO n/a n/a
57 2R2B - KDA KDO KDO n/a n/a
58 2G5B - PRO THR SER SER GLU GLN ILE n/a n/a
59 2R1X Kd = 16 uM KDD KDA n/a n/a
60 3OKK - KDA KDO n/a n/a
61 3OKE - KO2 C11 H18 O9 C=CCO[C@@]....
62 3OKN - KDO KDO KDA n/a n/a
63 3HZM Kd = 0.00000145 M KDO C8 H14 O8 C1[C@H]([C....
64 2R23 Kd = 190 uM KO1 KDA n/a n/a
65 1Q9W - KDO KDO KDO n/a n/a
66 3T65 - KDA KDO n/a n/a
67 2R1W Kd = 25 uM KDB KDA n/a n/a
68 3OKO - KDA KDO KDO n/a n/a
69 3HZV - KDA KDO KDO n/a n/a
70 3T4Y - KDO C8 H14 O8 C1[C@H]([C....
71 3OKD - KDO C8 H14 O8 C1[C@H]([C....
72 3T77 - KDA KDO n/a n/a
73 3HZY Kd = 10 uM KDA KDO KDO n/a n/a
74 3HZK Kd = 30 uM KDA KDO n/a n/a
75 2R2H - KO2 C11 H18 O9 C=CCO[C@@]....
76 3BPC Kd = 16 uM KDB KDA n/a n/a
77 4HGW Kd = 0.00000145 M KTU KDO n/a n/a
78 5XQW Kd = 1.6 nM 8EU C9 H12 N O5 P CCP(=O)(O)....
79 5TKJ - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
80 6CDP - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
81 6CDM - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
82 1Y0L Kd ~ 1 nM HAN C14 H19 N3 O2 Cc1cc2c(cc....
83 1E4W Kd = 25 nM SER HIS PHE ASN GLU TYR GLU n/a n/a
84 3V52 - GLU PRO GLN ALA PRO TRP MET GLU n/a n/a
85 3UYR - GLU PRO GLN ALA PRO TRP MET GLU n/a n/a
86 3V4U - GLU PRO GLN ALA PRO TRP MET GLU GLN n/a n/a
87 3UO1 - GLU PRO GLN ALA PRO TRP MET GLU GLN n/a n/a
88 1F3D - TPM C12 H18 N3 c1cc(ccc1C....
89 2OK0 Kd = 0.2 nM DT DC n/a n/a
90 1MRF - DI C10 H13 N4 O7 P c1nc2c(n1[....
91 1MRD - IDP C10 H14 N4 O11 P2 c1nc2c(n1[....
92 1MRE - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
93 6UG7 - SIA GAL NGA GLA GAL BGC n/a n/a
94 6UG8 - SIA GAL NGA GLA GAL BGC n/a n/a
95 5MY4 - PCA PHE ARG HIS ASP SER GLY TYR GLU VAL n/a n/a
96 3FO0 - BZH C12 H14 N4 O3 c1cc2c(cc1....
97 3FO2 - BZH C12 H14 N4 O3 c1cc2c(cc1....
98 3FO1 - BZH C12 H14 N4 O3 c1cc2c(cc1....
99 5DTF - 5CT C10 H23 N3 O3 C(CCNC[C@H....
100 5MYO - PCA PHE ARG HIS ASP SER GLY TYR GLU VAL n/a n/a
101 1QYG - BCG C16 H19 N O4 C[N@]1[C@H....
102 1RIV - OBE C16 H19 N O5 C[N@H+]1[C....
103 1Q72 Kd = 0.00000145 M COC C17 H21 N O4 C[N@]1[C@H....
104 1RIU - RBE C15 H17 N O4 c1ccc(cc1)....
105 6OBD - ASN ASP THR SER GLN THR SER SER PRO SER OPE n/a n/a
106 3FN0 Kd ~ 40 uM TRP ASN TRP PHE ASP ILE THR ASN LYS n/a n/a
107 1S3K Kd = 0.24 uM FUC GAL NDG FUC n/a n/a
108 3EYV - FUC GAL NDG FUC n/a n/a
109 5I8C - ALA VAL GLY ILE GLY ALA VAL PHE LEU n/a n/a
110 2AJX - TGN C16 H22 N O5 P C[N@]1[C@H....
111 2AJZ - ECG C10 H17 N O3 C[N@]1[C@H....
112 2AK1 - BEZ C7 H6 O2 c1ccc(cc1)....
113 2AJV - COC C17 H21 N O4 C[N@]1[C@H....
114 2AJY - ECG C10 H17 N O3 C[N@]1[C@H....
115 5VH4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
116 1A4K Kd = 0.01 uM FRA C21 H23 N3 O7 CC(=O)Nc1c....
117 6DZN - AE3 C6 H14 O3 CCOCCOCCO
118 3IJH Kd = 100 uM KO2 C11 H18 O9 C=CCO[C@@]....
119 1YEE - PNB C13 H17 N2 O8 P c1cc(ccc1C....
120 1KN4 - PDE C13 H17 N2 O8 P C[C@@H](C(....
121 1YEG - BPN C7 H7 N O3 c1cc(ccc1C....
122 1YEK - NPO C6 H5 N O3 c1cc(ccc1[....
123 1YEI Kd = 35 nM PGG C12 H15 N2 O8 P c1cc(ccc1[....
124 1YEC - PNB C13 H17 N2 O8 P c1cc(ccc1C....
125 1YEJ Kd = 35 nM PNF C16 H23 N2 O8 P c1cc(ccc1[....
126 1YEF - PNC C14 H17 N3 O6 c1cc(ccc1C....
127 1KN2 - PNE C13 H17 N2 O8 P CC(C(=O)O)....
128 4OCX Kd = 3.6 pM MT1 C20 H23 N8 O5 CN(Cc1cnc2....
129 4S1D - 41M C16 H29 N5 O3 S C1[C@H]2[C....
130 1FLR Kd = 0.1 nM FLU C20 H12 O5 c1ccc(c(c1....
131 5EOR - ASP VAL GLN THR GLY ARG ARG PRO TYR GLU n/a n/a
132 5JOP - GAL BGC NAG GAL n/a n/a
133 3QCU - NKN C17 H35 O7 P CCCCCCCCCC....
134 4ONF - ASP ALA GLU PHE ARG HIS ASP n/a n/a
135 1KEL Kd = 52 nM AAH C13 H19 N2 O7 P c1cc(ccc1C....
136 1JGU - HBC C20 H21 N O c1ccc(cc1)....
137 2DDQ - HRB C17 H27 N3 O5 CCCCC[C@@H....
138 2DQU Ki = 50 nM CPD C28 H36 Cl2 F3 N6 O8 P CCNC(=O)N(....
139 2DQT Ki = 50 nM CPD C28 H36 Cl2 F3 N6 O8 P CCNC(=O)N(....
140 6MQC - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
141 1JGL Kd = 2 nM EST C18 H24 O2 C[C@]12CC[....
142 1A0Q Ki = 27 nM HEP C15 H22 N O6 P CCCC[C@H](....
143 2Z93 Kd = 11.1 nM END C17 H24 O7 C1C=CCO[C@....
144 2Z92 Kd = 66.7 nM ENE C22 H30 O8 C1C=CCO[C@....
145 2R0W - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
146 5EOQ - LYS ARG GLU ALA ILE VAL LYS ALA ASP GLU n/a n/a
147 3EYS Kd = 3000 nM PCA PHE ARG HIS ASP SER n/a n/a
148 2IPU - ASP ALA GLU PHE ARG HIS ASP SER n/a n/a
149 2R0Z Kd = 3400 nM ALA LYS PHE ARG HIS ASP n/a n/a
150 6EV2 - BGC C6 H12 O6 C([C@@H]1[....
151 4YHY - M3L C9 H21 N2 O2 C[N+](C)(C....
152 3TV3 - AML MAN MAN MAN MAN MAN MAN MAN MAN n/a n/a
153 3TWC - AML MAN MAN MAN MAN MAN MAN MAN MAN n/a n/a
154 6B3D - MAN MAN MAN MAN MAN MAN MAN n/a n/a
155 2V17 - THR ASP HIS GLY ALA GLU n/a n/a
156 1EAP - HEP C15 H22 N O6 P CCCC[C@H](....
157 6C5J Kd = 68.5 nM GP1 Z9M KDO KDO KDO n/a n/a
158 4M7J Kd = 0.781 uM KDA KDO KDO n/a n/a
159 6C5H Kd = 370 nM GP1 Z9M KDO KDO KDO n/a n/a
160 5T78 Kd = 43 nM NGA ALA PRO ASP THR ARG PRO ALA PRO n/a n/a
161 5T6P Kd = 880 nM ALA PRO ASP THR ARG PRO ALA PRO n/a n/a
162 4TUO - SIA GAL SIA GLC NGA n/a n/a
163 1DL7 Kd = 0.32 uM NCH C11 H18 N2 O6 P C[N+](C)(C....
164 2HKF - LEU PRO GLY GLU GLU ASP LEU PRO GLY n/a n/a
165 1MFE - GLA MAN ABE n/a n/a
166 1MFB - GLA MAN RAM RAM ABE MAN GLA n/a n/a
167 1MFD Kd = 4.9 uM GLA MMA ABE n/a n/a
168 1MFC - GLA MAN RAM ABE n/a n/a
169 1LO3 - AN1 C18 H16 O2 Cc1c2ccccc....
170 1LO0 - BC1 C19 H17 N3 O3 CN1c2ccccc....
171 1LO2 - OX1 C18 H16 O4 CC12c3cccc....
172 3BZ4 - EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM n/a n/a
173 3C6S - RAM RAM RAM GLC NAG RAM RAM RAM GLC NAG RAM n/a n/a
174 6DWI - HD4 C13 H26 N O13 P CC(=O)N[C@....
175 1M7D Ka = 1700000 M^-1 RAM RAE MAG n/a n/a
176 1M7I Ka = 250000 M^-1 RAM RAM RAM NAG RAO n/a n/a
177 1PZ5 Kd = 4 uM MET ASP TRP ASN MET HIS ALA ALA n/a n/a
178 5TKK - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
179 2BJM Ka < 100000 M^-1 ANF C14 H10 O c1ccc2c(c1....
180 1A6V - NPC C14 H17 N2 O6 c1cc(c(cc1....
181 1OAU Kd = 20 nM DNF SER n/a n/a
182 1A6W - NIP C14 H16 I N2 O6 c1c(cc(c(c....
183 1XF2 - DT DT DT n/a n/a
184 2OMN - IPH C6 H6 O c1ccc(cc1)....
185 2YKL - NLD C17 H25 N3 O3 CCNC(=O)CC....
186 2YK1 Kd = 7.4 nM NCT C10 H14 N2 C[N@@]1CCC....
187 6MQE - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
188 6DF1 - LEU PTR LEU n/a n/a
189 6DZR - FLC C6 H5 O7 C(C(=O)[O-....
190 5ALB - TIQ C23 H28 F2 N6 O4 S CCCSc1nc(c....
191 5ALC - TIQ C23 H28 F2 N6 O4 S CCCSc1nc(c....
192 1NGP - NPA C8 H7 N O5 c1cc(c(cc1....
193 4ODV - GP1 Z9M n/a n/a
194 1KEG - DT 64T DT DT n/a n/a
195 1EHL - 5HT DT n/a n/a
196 1C1E - ENH C10 H5 Cl6 N O2 CN1C(=O)[C....
197 1CLY - FUC GAL NAG NON FUC n/a n/a
198 1CT8 Kd = 0.3 uM TAA C20 H21 Cl2 F3 N3 O8 P c1cc(ccc1C....
199 1CE1 - GLY THR SER SER PRO SER ALA ASP n/a n/a
200 6DW2 - HD4 C13 H26 N O13 P CC(=O)N[C@....
201 1T66 - FLU C20 H12 O5 c1ccc(c(c1....
202 3GHB - LYS GLY VAL ARG ILE GLY PRO GLY GLN ALA n/a n/a
203 2W65 - ALA CIR GLY LEU THR GLY ARG HYP GLY n/a n/a
204 5DYO - FLU C20 H12 O5 c1ccc(c(c1....
205 4UIN Kd = 24 nM QI9 C20 H24 N2 O2 COc1ccc2c(....
206 3V0W Kd = 32 nM PA1 GLC GLC GLC GM0 GLA GM0 GMH KDO KDO n/a n/a
207 3IFL - ASP ALA GLU PHE ARG HIS ASP n/a n/a
208 3IFO - ASP ALA GLU PHE ARG HIS ASP n/a n/a
209 2CGR Kd = 53 nM GAS C23 H20 N4 O2 c1ccc(cc1)....
210 1YNK - SC5 C18 H26 N4 O2 C[C@H](c1c....
211 1I7Z Kd = 0.4 uM COC C17 H21 N O4 C[N@]1[C@H....
212 2O5Z Kd = 110 mM ANO C19 H28 O2 C[C@]12CCC....
213 25C8 - GEP C19 H29 N2 O3 C[N+]1(CCC....
214 35C8 - NOX C18 H26 N2 O4 c1cc(ccc1C....
215 1FL3 Kd = 0.16 uM SPB C19 H19 N O3 c1ccc(cc1)....
216 3CFB - SPB C19 H19 N O3 c1ccc(cc1)....
217 1UB5 - SPB C19 H19 N O3 c1ccc(cc1)....
218 1IND Ka = 11000000000 M^-1 EOT C20 H28 N4 O9 S c1cc(ccc1C....
219 1ZEA Kd = 6 uM DVA DPR GLY DSN DGN DHI DTY DAS DSN n/a n/a
220 1MEX - RAC C18 H18 N2 O5 CN(C)C(=O)....
221 1UM5 - SS1 C8 H10 O C[C@@H](c1....
222 1UM4 - SH4 C17 H19 N O4 P C[C@@H](c1....
223 1VPO Kd = 0.00000145 M TES C19 H28 O2 C[C@]12CC[....
224 1C5C Kd = 110 nM TK4 C12 H11 N O7 S2 CC(=O)Nc1c....
225 2PCP Kd = 2 nM 1PC C17 H25 N c1ccc(cc1)....
226 1D6V Kd = 670 nM HOP C23 H27 N O4 c1ccc(cc1)....
227 1Q0Y Kd ~ 1 nM MOI C17 H19 N O3 C[N@]1CC[C....
228 6CDO - ALA VAL GLY ILE GLY ALA VAL PHE n/a n/a
229 6IDG Kd = 0.00000145 M 64T 5PY n/a n/a
230 4YHK ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
231 4YHM ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
232 4YHO ic50 = 2.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
233 4YHI ic50 = 4.6 nM 4CC C25 H25 N7 O3 [H]/N=C(c1....
234 3O6M Kd = 33 nM PRO LYS LEU GLU PRO TRP LYS HIS PRO n/a n/a
235 1IGJ Kd = 0.1 nM DGX C41 H64 O14 C[C@@H]1[C....
236 1UZ8 Kd = 10.75 uM MAG FUC GAL n/a n/a
237 4ODT - GP1 Z9M n/a n/a
238 1RUM - BEZ C7 H6 O2 c1ccc(cc1)....
239 1ND0 - DP4 C14 H23 N O Si C[N+]1(CCC....
240 3LEY - LEU LEU GLU LEU ASP LYS TRP ALA NH2 n/a n/a
241 1RUP - BEZ C7 H6 O2 c1ccc(cc1)....
242 1RU9 - BEZ C7 H6 O2 c1ccc(cc1)....
243 1RUL - BEZ C7 H6 O2 c1ccc(cc1)....
244 3LEX Kd = 6.44 nM LEU LEU GLU LEU ASP LYS TRP ALA NH2 n/a n/a
245 1RUK - BEZ C7 H6 O2 c1ccc(cc1)....
246 1NCW - BEZ C7 H6 O2 c1ccc(cc1)....
247 1RUA - BEZ C7 H6 O2 c1ccc(cc1)....
248 6BE4 - NAG NAG NAG NAG NAG n/a n/a
249 6BE3 - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HD4; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 HD4 1 1
2 57S 0.732394 1
3 NG1 0.521739 0.946429
4 GN1 0.521739 0.946429
5 3YW 0.506849 0.767857
6 MAG 0.485294 0.724138
7 2F8 0.485294 0.724138
8 NAG NGA 0.461538 0.733333
9 NAG A2G 0.461538 0.733333
10 TNR 0.448718 0.762712
11 NGA GAL 0.432099 0.728814
12 NAG MAN 0.432099 0.775862
13 NAG MBG 0.425 0.716667
14 GYU 0.4125 0.71875
15 GAL NGA A2G 0.411765 0.733333
16 NDG NAG 0.407407 0.733333
17 CBS CBS 0.407407 0.733333
18 NAG GDL 0.407407 0.733333
19 CBS 0.407407 0.733333
20 ACE SER THR VAL GLY A2G 0.40625 0.741935
21 A2G MBG 0.402439 0.716667
22 MBG A2G 0.402439 0.716667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5D6C; Ligand: 57S; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5d6c.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5D6C; Ligand: 57S; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5d6c.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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