Receptor
PDB id Resolution Class Description Source Keywords
3U7Y 2.45 Å NON-ENZYME: OTHER STRUCTURE OF NIH45-46 FAB IN COMPLEX WITH GP120 OF 93TH057 H HOMO SAPIENS IG FOLD GP120 ANTI HIV GLYCOSYLATION VIRAL PROTEIN-IMMUNCOMPLEX
Ref.: INCREASING THE POTENCY AND BREADTH OF AN HIV ANTIBO USING STRUCTURE-BASED RATIONAL DESIGN. SCIENCE V. 334 1289 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL G:504;
Invalid;
none;
submit data
35.453 Cl [Cl-]
FLC H:222;
Valid;
none;
submit data
189.1 C6 H5 O7 C(C(=...
NAG G:501;
G:502;
G:503;
G:505;
G:506;
L:211;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG BMA MAN G:1;
Part of Protein;
none;
submit data
732.686 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3U7Y 2.45 Å NON-ENZYME: OTHER STRUCTURE OF NIH45-46 FAB IN COMPLEX WITH GP120 OF 93TH057 H HOMO SAPIENS IG FOLD GP120 ANTI HIV GLYCOSYLATION VIRAL PROTEIN-IMMUNCOMPLEX
Ref.: INCREASING THE POTENCY AND BREADTH OF AN HIV ANTIBO USING STRUCTURE-BASED RATIONAL DESIGN. SCIENCE V. 334 1289 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3U7Y - FLC C6 H5 O7 C(C(=O)[O-....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3U7Y - FLC C6 H5 O7 C(C(=O)[O-....
2 3KDM Kd = 0.1 uM TES C19 H28 O2 C[C@]12CC[....
3 3LEV - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 4DVR - 0LY C17 H24 Br N3 O2 CC1(CC(CC(....
5 3PGF - GLC GLC n/a n/a
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3U7Y - FLC C6 H5 O7 C(C(=O)[O-....
2 1NC4 - DOF C23 H33 N5 O10 c1cc(ccc1C....
3 5DS8 - GLY 5CT GLY ALA n/a n/a
4 5DRN - 5CT C10 H23 N3 O3 C(CCNC[C@H....
5 3KDM Kd = 0.1 uM TES C19 H28 O2 C[C@]12CC[....
6 1QKZ - ALA ASN GLY GLY ALA SER GLY GLN VAL LYS n/a n/a
7 1NC2 - DOE C27 H41 N5 O10 S c1cc(ccc1C....
8 2HVK - TBA C16 H36 N CCCC[N+](C....
9 5DUB - GLY 5GG GLY ALA n/a n/a
10 5MES ic50 = 0.045 uM 7LT C44 H49 Cl2 N5 O4 CN1CCCN[C@....
11 1FE8 - NAG C8 H15 N O6 CC(=O)N[C@....
12 3LEV - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 5T85 - 44G C18 H35 O10 P CCCCCC(=O)....
14 1E4X Kd = 25 nM VAL VAL SER HIS PHE ASN ASP n/a n/a
15 4MA7 - P2Z C17 H20 N2 S CN(C)CCCN1....
16 4MA8 - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
17 4DVR - 0LY C17 H24 Br N3 O2 CC1(CC(CC(....
18 4UUJ - XA7 C24 H52 N CCCCCC[N+]....
19 2DWE - TBA C16 H36 N CCCC[N+](C....
20 3PGF - GLC GLC n/a n/a
21 1MJJ Kd = 1.83 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FLC; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FLC 1 1
2 FE CIT 0.95 0.875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3U7Y; Ligand: FLC; Similar sites found: 237
This union binding pocket(no: 1) in the query (biounit: 3u7y.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5YAS FAC 0.0006518 0.50659 2.85714
2 1GAD NAD 0.02503 0.44286 2.85714
3 2OI2 DP6 0.03578 0.41406 3.05677
4 3EE4 MYR 0.01918 0.43573 3.33333
5 1PR9 NAP 0.01585 0.45982 3.49345
6 1XX6 ADP 0.006581 0.45092 3.66492
7 4D7M TDC 0.008246 0.46959 3.68664
8 1V5F FAD 0.02766 0.49209 3.80952
9 1V5F TPP 0.02766 0.49209 3.80952
10 1ML4 PAL 0.006864 0.47362 3.80952
11 2XCG XCG 0.01001 0.47005 3.80952
12 1G7V PAI 0.02135 0.45972 3.80952
13 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.04127 0.4486 3.80952
14 4HZO COA 0.006375 0.44687 3.80952
15 1H2B NAJ 0.03204 0.44418 3.80952
16 3K5X P8D 0.01127 0.43948 3.80952
17 1EB9 HBA 0.02482 0.42156 3.80952
18 9LDT NAD 0.02738 0.43534 3.91566
19 9LDB NAD 0.02905 0.43333 3.91566
20 2YPO PHE 0.01197 0.46616 3.93013
21 3LM9 FRU 0.04219 0.42578 3.93013
22 3UCJ AZM 0.04825 0.40069 3.96476
23 3L1N PLM 0.01641 0.44058 4.12371
24 1GJW MAL 0.02471 0.42425 4.15512
25 2WCV FUC 0.001226 0.49619 4.28571
26 1H0C AOA 0.002568 0.45918 4.28571
27 4CS4 AXZ 0.02938 0.44873 4.28571
28 4PHU 2YB 0.03766 0.41257 4.28571
29 3DDN HPV 0.03873 0.40344 4.28571
30 4U9W SER GLY ARG GLY LYS NH2 0.004273 0.45454 4.34783
31 4U9W COA 0.03669 0.41966 4.34783
32 1F3L SAH 0.03195 0.43015 4.36137
33 3NYQ MCA 0.02136 0.44962 4.36681
34 2CKM AA7 0.03112 0.44751 4.36681
35 1A8R GTP 0.02375 0.43169 4.36681
36 1R6W 164 0.0383 0.41428 4.36681
37 4M5P 23W 0.01886 0.40989 4.36681
38 2CW6 3HG 0.0272 0.40193 4.36681
39 3F81 STT 0.01132 0.42007 4.37158
40 1WUR 8DG 0.03171 0.42595 4.54545
41 3B20 NAD 0.0398 0.42291 4.71976
42 4PLG NAI 0.001407 0.52061 4.7619
43 4PLG OXM 0.001407 0.52061 4.7619
44 1NUS APC 0.005703 0.48955 4.7619
45 1NUS NMN 0.006559 0.48955 4.7619
46 1SAY PYR 0.03189 0.48348 4.7619
47 2TPL HPP 0.006389 0.47483 4.7619
48 1C3V PDC 0.005854 0.44817 4.7619
49 1C3V NDP 0.02351 0.44813 4.7619
50 3JDW ORN 0.02504 0.42509 4.7619
51 4KCT PYR 0.04623 0.40184 4.7619
52 4NE2 ADP 0.02018 0.45652 4.79042
53 4NE2 SH2 0.021 0.45652 4.79042
54 3MPI FAD 0.002385 0.51068 4.80349
55 3MPI GRA 0.01223 0.48752 4.80349
56 2I4O ATP 0.007754 0.44712 4.80349
57 3SBZ MLI 0.005167 0.43375 4.80349
58 3WD1 ST7 0.03179 0.44549 4.98615
59 3K37 BCZ 0.01454 0.4919 5.2381
60 3QV9 QV7 0.005866 0.44772 5.2381
61 3ZOD FMN 0.01112 0.46382 5.24017
62 3ZOD HQE 0.01112 0.46382 5.24017
63 4HA6 FAD 0.0211 0.45706 5.24017
64 4HA6 PXM 0.004609 0.45442 5.24017
65 4AXD ANP 0.02347 0.4513 5.24017
66 2P41 SAH 0.01206 0.44926 5.24017
67 1XHL NDP 0.03033 0.44034 5.24017
68 5DFM MAL 0.01311 0.42053 5.24017
69 3CEV ARG 0.04822 0.40421 5.24017
70 1NF8 ISC 0.002535 0.48283 5.31401
71 3DER ALA LYS 0.03998 0.42152 5.50725
72 1Y13 BIO 0.006345 0.45254 5.52486
73 1B63 ANP 0.01293 0.45067 5.67686
74 4QVH COA 0.02095 0.44895 5.67686
75 4PA0 2OW 0.007741 0.44699 5.67686
76 2YCJ C2F 0.01732 0.43591 5.67686
77 2YIV NBN 0.02766 0.40835 5.67686
78 1I0Z NAI 0.008743 0.46815 5.70571
79 1H82 FAD 0.007913 0.50098 5.71429
80 1H82 GZZ 0.008527 0.50098 5.71429
81 4CKU P2F 0.01477 0.47502 5.71429
82 4L7I SAM 0.005164 0.47036 5.71429
83 2NU8 COA 0.01937 0.46332 5.71429
84 1ITZ TPP 0.01917 0.44207 5.71429
85 1WKL ADP 0.02128 0.43651 5.83942
86 3BAZ NAP 0.0006341 0.52346 6.00601
87 3I8P 840 0.04071 0.41462 6.09418
88 1KC7 PPR 0.03554 0.40305 6.09418
89 4KCF FMN 0.005316 0.46012 6.11354
90 2NX1 PEP 0.02697 0.44034 6.11354
91 3AXB FAD 0.04627 0.43453 6.11354
92 2YC5 6BC 0.01062 0.47288 6.14035
93 1Z4V DAN 0.004236 0.46126 6.19048
94 4PPU TYR 0.006808 0.44654 6.19048
95 2ZJ3 G6P 0.01566 0.44243 6.19048
96 3BK2 U5P 0.01297 0.43267 6.19048
97 4P53 NAI 0.03721 0.43087 6.19048
98 1XVV CCQ 0.04944 0.42864 6.19048
99 2O2C G6Q 0.02507 0.4252 6.19048
100 4CIB 7UZ 0.01398 0.42498 6.19048
101 3BY8 MLT 0.03495 0.4035 6.33803
102 1NOX FMN 0.003866 0.47522 6.34146
103 1QPB TPP 0.001967 0.5104 6.37119
104 1QPB PYM 0.03103 0.42737 6.37119
105 1SSQ CYS 0.02937 0.45096 6.55022
106 1P72 THM 0.03427 0.4078 6.55022
107 3R35 4CO 0.009839 0.47043 6.62252
108 2QA1 FAD 0.01698 0.45552 6.66667
109 2VDJ HSE 0.00278 0.45329 6.66667
110 5CSM TRP 0.005464 0.45137 6.66667
111 2J7T 274 0.02115 0.44343 6.66667
112 1NHZ 486 0.03857 0.41969 6.66667
113 1MOQ GLP 0.04803 0.41655 6.66667
114 1H6C NDP 0.02633 0.44744 6.69746
115 1H6C SIN 0.04426 0.43572 6.69746
116 3IBH GSH 0.03845 0.41677 6.86695
117 1NHK CMP 0.02607 0.44269 6.94444
118 1OAA OAA 0.005429 0.49431 6.9869
119 3E8N VRA 0.02334 0.45894 6.9869
120 3E8N ATP 0.02334 0.45894 6.9869
121 4BX7 B4F 0.03179 0.43385 7.03125
122 1DAK ADP 0.006355 0.48906 7.14286
123 1DAK DPU 0.006355 0.48906 7.14286
124 4HZD COA 0.0461 0.42821 7.14286
125 2A0S BIO 0.003783 0.48107 7.22222
126 1RHC F42 ACN 0.02063 0.44426 7.27273
127 3GE7 AFQ 0.003727 0.49576 7.42358
128 1CL2 PPG 0.002885 0.48729 7.42358
129 4JP3 CIT 0.01212 0.43769 7.42358
130 2B4Q NAP 0.03363 0.43398 7.42358
131 1U7Z PMT 0.0055 0.48983 7.52212
132 1UXG FUM 0.01256 0.4741 7.61905
133 1UXG NAD 0.01256 0.4741 7.61905
134 1UNB AKG 0.0151 0.46621 7.61905
135 1UNB PN1 0.01658 0.46621 7.61905
136 2GN4 UD1 0.03864 0.48378 7.75623
137 2GN4 NDP 0.0372 0.48378 7.75623
138 5IBP ACE ASP GLU VAL ASP 0QE 0.01188 0.45154 7.75623
139 4NES UDP 0.0251 0.42482 7.75623
140 4FR3 0V4 0.01059 0.49463 7.86026
141 4FR3 LYS ARG ARG LYS SEP VAL 0.01059 0.49463 7.86026
142 1M5B BN1 0.03535 0.45705 7.98479
143 3UIE ADX 0.02947 0.41914 8
144 1E8G FAD 0.02784 0.479 8.03571
145 1L1Q 9DA 0.001138 0.51417 8.06452
146 3NOJ PYR 0.005654 0.48177 8.09524
147 2Q8M AMP 0.01483 0.43774 8.09524
148 1P9B HDA 0.01449 0.42313 8.09524
149 4ARF IP8 GLY PRO ALA 0.03756 0.41461 8.09524
150 2PUL ACP 0.04751 0.40723 8.09524
151 3I51 6PL 0.004511 0.48408 8.29694
152 2PT9 2MH 0.02045 0.45427 8.29694
153 2PT9 S4M 0.03273 0.432 8.29694
154 3I51 45C 0.02432 0.42344 8.29694
155 1QS8 IVA VAL VAL STA ALA STA 0.002648 0.48506 8.51064
156 3AHC TPP 0.03451 0.43647 8.57143
157 1RY2 AMP 0.04729 0.42387 8.57143
158 4G28 0W8 0.0161 0.42561 8.72483
159 3RO7 TDR 0.03819 0.43292 8.73362
160 4RNV FMN 0.04863 0.4018 8.73362
161 1UW1 ADP 0.03287 0.40702 8.75
162 1T8U UAP SGN IDS SGN 0.04464 0.43688 8.86427
163 2AMV BIN 0.02759 0.46317 9.04762
164 2J5S KTA 0.0395 0.41901 9.04762
165 3A2Q ACA ACA 0.01142 0.44879 9.17031
166 1QS0 TDP 0.04843 0.4111 9.1716
167 1AX2 NDG GAL 0.0408 0.40306 9.20502
168 1VQ2 DDN 0.03428 0.46184 9.32642
169 1O0S NAI 0.02794 0.43791 9.41828
170 3LIH RAF 0.005074 0.46265 9.52381
171 3A8U PLP 0.01529 0.44959 9.52381
172 4L1F FAD 0.04414 0.43208 9.52381
173 3IAE D7K 0.04164 0.43075 9.52381
174 2QF7 COA 0.01564 0.42722 9.52381
175 4L1F COS 0.04275 0.41648 9.52381
176 1R6D DAU 0.005486 0.50413 9.60699
177 1K6M AGS 0.004501 0.48293 9.60699
178 1OTH PAO 0.01051 0.47048 9.60699
179 1O7N IND 0.04176 0.4235 9.60699
180 3E81 SLB 0.04604 0.40086 9.7561
181 1PKK DCP 0.003424 0.48137 9.80392
182 4KGD FAD 0.03457 0.46223 10
183 4KGD TDP 0.03392 0.46223 10
184 3KJI ADP 0.02449 0.4261 10
185 1OLS TDP 0.04141 0.44323 10.0437
186 4LN7 1ZQ 0.003925 0.47833 10.0478
187 2YBQ UP2 0.01742 0.46 10.2493
188 2FH5 GTP 0.01836 0.43711 10.2703
189 3C1O NAP 0.02357 0.43571 10.2804
190 1TDF FAD 0.008145 0.49009 10.4762
191 2C2A ADP 0.04571 0.41162 10.4762
192 2DKH 3HB 0.03294 0.43988 10.4803
193 3S2Y FMN 0.01835 0.4351 10.5528
194 2HW1 FRU 0.002269 0.4696 10.917
195 1Q3P GLU ALA GLN THR ARG LEU 0.004974 0.46931 11.0092
196 1KYV RBF 0.02608 0.42776 11.3208
197 3DG6 MUC 0.01687 0.43236 11.4286
198 1NNU TCT 0.02328 0.47443 11.6667
199 1NNU NAD 0.02975 0.46905 11.6667
200 2IZ1 ATR 0.006367 0.44209 11.9048
201 2W24 LYS 0.03563 0.43424 12
202 4NPT 017 0.03337 0.4121 12.1212
203 3P7I P7I 0.04426 0.40064 12.1884
204 1YFZ IMP 0.04578 0.40287 12.1951
205 1LVL FAD 0.03758 0.44342 12.2271
206 2FR6 CTN 0.00883 0.45793 12.3288
207 2FR6 URI 0.0284 0.4286 12.3288
208 4BT5 23B 0.007664 0.44416 12.381
209 2GJ3 FAD 0.02474 0.43456 12.5
210 1TO9 HMH 0.0103 0.43029 12.6923
211 1RLZ NAD 0.04203 0.45784 12.8571
212 1JIL 485 0.04389 0.41597 12.8571
213 4G4S LDZ 0.004685 0.46798 13.0631
214 1BUC CAA 0.008448 0.46863 13.1004
215 3ULK NDP 0.04229 0.42272 13.1004
216 1SOW NAD 0.007749 0.47067 13.8095
217 4IS0 GDS 0.01564 0.44281 13.8095
218 3F3E LEU 0.01654 0.46246 13.9738
219 3I7S PYR 0.02313 0.4068 14.0411
220 2DTX BMA 0.01075 0.48039 14.3939
221 2BKA NDP 0.01376 0.45636 14.8472
222 1MQ0 BRD 0.01801 0.43191 15
223 3PC3 P1T 0.02675 0.43141 16.1905
224 3RGG AIR 0.01677 0.43185 16.3522
225 1FIQ MTE 0.01511 0.46257 16.5939
226 3LEO GSH 0.02263 0.44956 17.4194
227 1POC GEL 0.04729 0.41091 17.9104
228 1Z48 FMN 0.02339 0.42806 19.0476
229 3BS8 PMP 0.004889 0.46152 20.524
230 1G0V NAG 0.002832 0.41054 20.9524
231 4F4S EFO 0.00154 0.48362 22.3684
232 3WUC GLC GAL 0.003931 0.45815 24.0876
233 4NM5 ADP 0.03534 0.42828 25
234 2FYU FDN 0.01847 0.43628 28.2051
235 2W1A TSA 0.02277 0.4251 30
236 2VKL MLT 0.02178 0.40281 30
237 3KMZ EQO 0.00783 0.47398 36.8421
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