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Receptor
PDB id Resolution Class Description Source Keywords
1mjj 2.1 Å NON-ENZYME: IMMUNE HIGH RESOLUTION CRYSTAL STRUCTURE OF THE COMPLEX OF THE FAB FRAGMENT OF ESTEROLYTIC ANTIBODY MS6-12 AND A TRANSITION- S TATE ANALOG MUS MUSCULUS CATALYTIC ANTIBODY ESTER HYDROLYSIS ESTEROLYTIC FAB IMMUNOGLOBULIN IMMUNE SYSTEM
Ref.: HIGH-RESOLUTION CRYSTAL STRUCTURE OF THE FAB-FRAGMENTS OF A FAMILY OF MOUSE CATALYTIC ANTIBODIES WITH ESTERASE ACTIVITY J.MOL.BIOL. V. 332 423 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HAL A:1001;
H:1002;
Valid;
Valid;
none;
none;
Kd = 1.83 nM
476.459 C23 H29 N2 O7 P c1ccc...
SO4 A:2001;
B:2002;
B:2003;
Invalid;
Invalid;
Invalid;
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
1MJJ 2.1 Å NON-ENZYME: IMMUNE HIGH RESOLUTION CRYSTAL STRUCTURE OF THE COMPLEX OF THE FAB FRAGMENT OF ESTEROLYTIC ANTIBODY MS6-12 AND A TRANSITION- S TATE ANALOG MUS MUSCULUS CATALYTIC ANTIBODY ESTER HYDROLYSIS ESTEROLYTIC FAB IMMUNOGLOBULIN IMMUNE SYSTEM
Ref.: HIGH-RESOLUTION CRYSTAL STRUCTURE OF THE FAB-FRAGMENTS OF A FAMILY OF MOUSE CATALYTIC ANTIBODIES WITH ESTERASE ACTIVITY J.MOL.BIOL. V. 332 423 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 208 families.
1 1MJJ Kd = 1.83 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 1QKZ - ALA ASN GLY GLY ALA SER GLY GLN VAL LYS n/a n/a
2 2HVK - TBA C16 H36 N CCCC[N+](C....
3 4MA7 - P2Z C17 H20 N2 S CN(C)CCCN1....
4 4UUJ - XA7 C24 H52 N CCCCCC[N+]....
5 2DWE - TBA C16 H36 N CCCC[N+](C....
6 1MJJ Kd = 1.83 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 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 1NC2 - DOE C27 H41 N5 O10 S c1cc(ccc1C....
7 2HVK - TBA C16 H36 N CCCC[N+](C....
8 5DUB - GLY 5GG GLY ALA n/a n/a
9 5MES ic50 = 0.045 uM 7LT C44 H49 Cl2 N5 O4 CN1CCCN[C@....
10 6FS0 Kd = 0.00017 uM E4W C35 H34 Cl N5 O3 S2 Cc1c-2c(nn....
11 5BJZ - MAL C12 H22 O11 C([C@@H]1[....
12 3PGF - GLC GLC n/a n/a
13 1FE8 - NAG C8 H15 N O6 CC(=O)N[C@....
14 3LEV - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
15 1E4X Kd = 25 nM VAL VAL SER HIS PHE ASN ASP n/a n/a
16 4MA7 - P2Z C17 H20 N2 S CN(C)CCCN1....
17 4MA8 - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
18 4DVR - 0LY C17 H24 Br N3 O2 CC1(CC(CC(....
19 4UUJ - XA7 C24 H52 N CCCCCC[N+]....
20 2DWE - TBA C16 H36 N CCCC[N+](C....
21 1MJJ Kd = 1.83 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HAL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HAL 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MJJ; Ligand: HAL; Similar sites found with APoc: 168
This union binding pocket(no: 1) in the query (biounit: 1mjj.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1X0P FAD None
2 2D6M LBT 1.88679
3 1Y0G 8PP 2.6178
4 2XMY CDK 2.73973
5 5FS0 5JC 2.8436
6 4FFG LBS 3.04878
7 2WEL K88 3.19635
8 4A34 FUL 3.40136
9 5V3D FCN 3.44828
10 4FHD EEM 3.52423
11 4FHD 0TT 3.52423
12 6HLY G9Z 3.52423
13 1ELI PYC 3.65297
14 3EW2 BTN 3.7037
15 2VFK AMP 3.90244
16 1EB9 HBA 3.96476
17 2JIG PD2 4.01786
18 1QY1 PRZ 4.02299
19 4D4U FUC GAL NAG 4.10959
20 4P42 PEE 4.10959
21 2OCI TYC 4.10959
22 4D4U FUC GAL 4.10959
23 3AVR OGA 4.10959
24 4JH6 FCN 4.34783
25 1DZT ATY 4.37158
26 3H55 GLA 4.40529
27 5L2R MLA 4.40529
28 3NNF AKG 4.40529
29 2X34 UQ8 4.41989
30 4RQL SNE 4.56621
31 5TVM PUT 4.70588
32 5OO5 UUA 4.83871
33 5OES ADP 4.84582
34 3M3E GAL A2G NPO 4.96894
35 4EE7 PIS 5.02283
36 4N14 WR7 5.02283
37 4MA6 28E 5.09554
38 6FOF LAT 5.10204
39 4H6B 10Y 5.12821
40 4H6B 10X 5.12821
41 4MJ0 BGC SIA SIA GAL 5.28634
42 5V1B 8UY 5.28634
43 4MJ0 SIA SIA 5.28634
44 5GLT BGC GAL NAG GAL 5.47945
45 3X01 AMP 5.47945
46 4RW3 IPD 5.47945
47 3PPQ CHT 5.47945
48 4NZF ARB 5.47945
49 4IGH FMN 5.47945
50 4IGH ORO 5.47945
51 4IGH 1EA 5.47945
52 5UN9 NHT 5.47945
53 4D1J DGJ 5.47945
54 4O9S 2RY 5.5814
55 4H69 10Y 5.6701
56 1CEB AMH 5.68182
57 3WV6 GAL BGC 5.72687
58 4WOE ADP 5.72687
59 3WV6 GAL GLC 5.72687
60 1I7E IBS 5.93607
61 5EO8 TFU 6.1674
62 1REQ DCA 6.1674
63 2YNE NHW 6.1674
64 2YNE YNE 6.1674
65 4POS NAG SIA GAL 6.1674
66 5VX9 FUC GAL NAG GAL BGC 6.21118
67 4MNS 2AX 6.28931
68 4LIT AKG 6.39269
69 5DRB 5FJ 6.39269
70 2R5V HHH 6.39269
71 2NZ2 CIR 6.39269
72 5ZMY TAR 6.39269
73 2YFO GLA 6.60793
74 2YFO GAL 6.60793
75 3PUA OGA 6.60793
76 2HZQ STR 6.60793
77 1XNK XS2 6.60793
78 1IS3 LAT 6.66667
79 4BKS X6C 6.73077
80 5EZU MYR 6.74157
81 2ZHL NAG GAL GAL NAG 6.75676
82 1J3R 6PG 6.84211
83 4D52 GIV 6.84932
84 4D52 GXL 6.84932
85 4XCB AKG 6.84932
86 3ZW0 FUC 6.89655
87 2GC0 PAN 6.91489
88 4O12 2QG 7.04846
89 6D61 4AA 7.17949
90 5O5Y GLC 7.30594
91 2VQ5 LDP 7.46269
92 2VGD XYP XYP 7.48899
93 5YAS FAC 7.48899
94 4EKV BTN 7.54717
95 3R4S SIA 7.76256
96 1Z03 OCH 7.76256
97 4WN5 MVC 7.82609
98 4EUO ABU 7.92952
99 6EXF LYS 8.21918
100 5LY1 PPI 8.21918
101 4CT7 TRP 8.6758
102 2CDO GAL AAL GAL AAL GAL AAL 8.75
103 3SAO NKN 8.75
104 3SAO DBH 8.75
105 3ZGJ RMN 8.81057
106 2XN2 GLA 9.13242
107 1ULE GLA GAL NAG 9.33333
108 4GGZ BTN 9.56522
109 4IGQ OGA 9.58904
110 5H9Q TD2 9.67742
111 5T7I LAT NAG GAL 9.67742
112 5JSP DQY 9.69163
113 4B1M FRU FRU 9.72973
114 5FPX GLY SER SER HIS HIS HIS HIS HIS 9.73451
115 4Y24 TD2 9.74026
116 2VFT SOR 10.0457
117 6GVD FDK 10.0457
118 5Y72 DST 10.0457
119 3A6T 8OG 10.0775
120 3WG3 A2G GAL NAG FUC 10.1124
121 5FAL COA 10.1322
122 5FAL SKT 10.1322
123 3HQR OGA 10.1322
124 4BCS BTN 10.4
125 1W6P NDG GAL 10.4478
126 3OYW TDG 10.4478
127 1GZW GAL BGC 10.4478
128 3RDO BTN 10.4575
129 4K55 H6P 10.4839
130 5ISY NAD 10.5023
131 5NLD LBT 10.7914
132 5VGS 9A7 10.828
133 5A6B OAN 10.9589
134 3ZDS OMD 11.0132
135 4WVW SLT 11.1111
136 5I8T LAC 11.1732
137 3ZXE PGZ 11.2782
138 5ML3 DL3 11.4094
139 5E62 Z3Q GAL 5N6 11.4537
140 5E65 5N6 GAL 11.4537
141 2ARC ARA 11.5854
142 1ERB ETR 12.0219
143 3STK PLM 12.1212
144 6F7X MFU 12.2222
145 5Y4K AKR 12.3348
146 2P7Q GG6 12.782
147 5TBM 79A 12.8205
148 1XE7 GUN 13.3005
149 1SR9 KIV 13.6564
150 3NV3 GAL NAG MAN 13.7681
151 4JNJ BTN 13.913
152 3QRC SCR 14.0127
153 5TPV TYD 15.0327
154 5KAX RHQ 15.0602
155 4CSD MFU 15.0685
156 3FW4 CAQ 15.7303
157 3U6W KIV 15.9817
158 6CZI 38E 16.0714
159 1WW5 SGA BGC 16.25
160 5IXG OTP 17.1598
161 4JD3 COA 19.6347
162 4JD3 PLM 19.6347
163 4RYV ZEA 20.6452
164 4M1U A2G MBG 31.4286
165 4YEE 4CQ 32.2222
166 5J75 6GQ 37.8855
167 4GQP B40 38.3562
168 4H0I MMA 44.2922
Pocket No.: 2; Query (leader) PDB : 1MJJ; Ligand: HAL; Similar sites found with APoc: 35
This union binding pocket(no: 2) in the query (biounit: 1mjj.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5EW9 5VC 2.73973
2 4BG4 ADP 3.19635
3 6E08 NAP 3.19635
4 3PUR 2HG 3.65297
5 5IXH OTP 4.34783
6 2X32 OTP 4.46927
7 2WSA MYA 4.56621
8 2WSA 646 4.56621
9 2Y7P SAL 4.58716
10 1ZB6 GST 4.84582
11 1ZB6 DIN 4.84582
12 4QYS PLP SEP 5.02283
13 4MJ0 SIA SIA GAL 5.28634
14 3ITA AIC 5.47945
15 1UAS GLA 5.93607
16 3VV1 GAL FUC 6.25
17 2XIQ MLC 6.84932
18 3ANY 2A3 6.84932
19 1OFZ FUL 7.30594
20 2VQ5 HBA 7.46269
21 4J36 FAD 7.76256
22 4J36 1HR 7.76256
23 1DZK PRZ 8.9172
24 5VGS 9A4 10.828
25 3ZDS HMQ 11.0132
26 4C2V YJA 11.3636
27 3A23 GAL 11.4155
28 4GLW 0XT 11.4155
29 1SWG BTN 11.4537
30 2GJ5 VD3 11.7284
31 4CQB MLI 11.8721
32 6CC0 EWM 13.2159
33 4R3U 3KK 13.6986
34 4R3U 3HC 13.6986
35 5FU3 BGC BGC BGC 16.9811
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