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 199 families.
1 1MJJ Kd = 1.83 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4MA7 - P2Z C17 H20 N2 S CN(C)CCCN1....
2 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 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: 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: 86
This union binding pocket(no: 1) in the query (biounit: 1mjj.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PAR TMP 0.03472 0.4091 1.49254
2 2D6M LBT 0.00644 0.42604 1.88679
3 4ME6 ADP 0.02928 0.40644 2.28311
4 4FFG LBS 0.01167 0.40091 3.04878
5 2WEL K88 0.0357 0.40258 3.19635
6 5V3D FCN 0.03119 0.40324 3.44828
7 3EW2 BTN 0.01277 0.41496 3.7037
8 2VFK AMP 0.03646 0.40287 3.90244
9 2OCI TYC 0.03378 0.40197 4.10959
10 4D4U FUC GAL 0.03179 0.40071 4.10959
11 3AVR OGA 0.03807 0.40069 4.10959
12 4JH6 FCN 0.0145 0.41638 4.34783
13 1DZT ATY 0.003226 0.46124 4.37158
14 4RQL SNE 0.01435 0.41662 4.56621
15 5TVM PUT 0.01558 0.41766 4.70588
16 5OO5 UUA 0.005558 0.42042 4.83871
17 3M3E GAL A2G NPO 0.006217 0.43188 4.96894
18 4HN1 TYD 0.01827 0.40723 4.97512
19 4EE7 PIS 0.01248 0.43298 5.02283
20 4MA6 28E 0.01665 0.41769 5.09554
21 4H6B 10Y 0.004863 0.43577 5.12821
22 4H6B 10X 0.0214 0.40009 5.12821
23 4TMK T5A 0.04991 0.43043 5.16432
24 5FQK 6NT 0.02961 0.40645 5.20446
25 4MJ0 BGC SIA SIA GAL 0.0214 0.41505 5.28634
26 5V1B 8UY 0.01932 0.4143 5.28634
27 4MJ0 SIA SIA 0.02966 0.40682 5.28634
28 3X01 AMP 0.00754 0.43935 5.47945
29 4RW3 IPD 0.01507 0.41554 5.47945
30 4D1J DGJ 0.03262 0.40015 5.47945
31 4H69 10Y 0.01146 0.40946 5.6701
32 4G1V FAD 0.02517 0.44132 5.72687
33 3WV6 GAL BGC 0.01353 0.40305 5.72687
34 1I7E IBS 0.02941 0.40645 5.93607
35 4POS NAG SIA GAL 0.02387 0.40142 6.1674
36 2R5V HHH 0.0151 0.40745 6.39269
37 2NZ2 CIR 0.03336 0.40181 6.39269
38 3PUA OGA 0.0126 0.42748 6.60793
39 2HZQ STR 0.02818 0.40658 6.60793
40 1XNK XS2 0.02043 0.40106 6.60793
41 4BKS X6C 0.03423 0.40257 6.73077
42 2ZHL NAG GAL GAL NAG 0.02067 0.40082 6.75676
43 4D52 GXL 0.02431 0.40915 6.84932
44 3ZW0 FUC 0.01388 0.42341 6.89655
45 5CAD PCA 0.005009 0.44157 7.04846
46 2VGD XYP XYP 0.007378 0.43116 7.48899
47 4EKV BTN 0.0142 0.40875 7.54717
48 3R4S SIA 0.01083 0.41303 7.76256
49 1Z03 OCH 0.03519 0.40058 7.76256
50 4EUO ABU 0.008312 0.43472 7.92952
51 4CT7 TRP 0.0004184 0.50836 8.6758
52 2CDO GAL AAL GAL AAL GAL AAL 0.004865 0.4502 8.75
53 3SAO NKN 0.008812 0.42297 8.75
54 3SAO DBH 0.03508 0.40132 8.75
55 3ZGJ RMN 0.02478 0.40862 8.81057
56 1ULE GLA GAL NAG 0.008956 0.41667 9.33333
57 4GGZ BTN 0.0111 0.41394 9.56522
58 5H9Q TD2 0.001479 0.4586 9.67742
59 5T7I LAT NAG GAL 0.0193 0.41597 9.67742
60 5JSP DQY 0.003787 0.45418 9.69163
61 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.008801 0.40431 9.73451
62 4Y24 TD2 0.02382 0.40147 9.74026
63 2VFT SOR 0.01135 0.4175 10.0457
64 3A6T 8OG 0.0146 0.401 10.0775
65 3WG3 A2G GAL NAG FUC 0.0201 0.40914 10.1124
66 3HQR OGA 0.01743 0.40442 10.1322
67 1W6P NDG GAL 0.005625 0.44005 10.4478
68 3OYW TDG 0.02746 0.40627 10.4478
69 1GZW GAL BGC 0.01576 0.40228 10.4478
70 3RDO BTN 0.01403 0.4053 10.4575
71 4K55 H6P 0.01099 0.41736 10.4839
72 5ISY NAD 0.01616 0.40603 10.5023
73 3ZDS HMQ 0.02967 0.40047 11.0132
74 4WVW SLT 0.003601 0.45037 11.1111
75 5I8T LAC 0.02066 0.41277 11.1732
76 1XE7 GUN 0.01735 0.41226 13.3005
77 4JNJ BTN 0.007894 0.41714 13.913
78 3QRC SCR 0.004056 0.43747 14.0127
79 5KAX RHQ 0.01196 0.42521 15.0602
80 4CSD MFU 0.01929 0.41567 15.0685
81 3U6W KIV 0.002061 0.46723 15.9817
82 1WW5 SGA BGC 0.01548 0.42072 16.25
83 4M1U A2G MBG 0.006192 0.43129 31.4286
84 4YEE 4CQ 0.009026 0.43308 32.2222
85 5J75 6GQ 0.00008356 0.5103 37.8855
86 4GQP B40 0.00000008843 0.70393 38.3562
Pocket No.: 2; Query (leader) PDB : 1MJJ; Ligand: HAL; Similar sites found: 15
This union binding pocket(no: 2) in the query (biounit: 1mjj.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1IG3 VIB 0.01718 0.41956 3.65297
2 3PUR 2HG 0.03551 0.40041 3.65297
3 3EYY MLI 0.02803 0.40936 4.13793
4 2Y7P SAL 0.02649 0.40565 4.58716
5 4MJ0 SIA SIA GAL 0.01884 0.41635 5.28634
6 3ITA AIC 0.02571 0.40192 5.47945
7 4NZF ARB 0.03388 0.40004 5.47945
8 1UAS GLA 0.02395 0.40379 5.93607
9 3ANY 2A3 0.03524 0.40146 6.84932
10 5M12 7D0 0.007739 0.41997 10.0457
11 3A23 GAL 0.01632 0.41665 11.4155
12 4GLW 0XT 0.01733 0.41095 11.4155
13 4CQB MLI 0.0174 0.41679 11.8721
14 5FU3 BGC BGC BGC 0.01986 0.41466 16.9811
15 1RQH PYR 0.01506 0.42206 19.8238
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