Receptor
PDB id Resolution Class Description Source Keywords
4LWM 1.8 Å EC: 1.8.4.11 CRYSTAL STRUCTURE OF METHIONINE SULFOXIDE REDUCTASE U16C/E55 CLOSTRIDIUM OREMLANDII WITH METHIONIE SULFOXIDE ALKALIPHILUS OREMLANDII ALPHA/BETA FOLD PEPTIDE-METHIONINE (S)-S-OXIDE REDUCTASE OXIDOREDUCTASE
Ref.: STRUCTURAL ANALYSIS OF 1-CYS TYPE SELENOPROTEIN MET SULFOXIDE REDUCTASE A ARCH.BIOCHEM.BIOPHYS. V. 545 1 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MHO A:300;
Valid;
none;
submit data
165.211 C5 H11 N O3 S C[S@]...
ACT A:301;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LWM 1.8 Å EC: 1.8.4.11 CRYSTAL STRUCTURE OF METHIONINE SULFOXIDE REDUCTASE U16C/E55 CLOSTRIDIUM OREMLANDII WITH METHIONIE SULFOXIDE ALKALIPHILUS OREMLANDII ALPHA/BETA FOLD PEPTIDE-METHIONINE (S)-S-OXIDE REDUCTASE OXIDOREDUCTASE
Ref.: STRUCTURAL ANALYSIS OF 1-CYS TYPE SELENOPROTEIN MET SULFOXIDE REDUCTASE A ARCH.BIOCHEM.BIOPHYS. V. 545 1 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4LWM - MHO C5 H11 N O3 S C[S@](=O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4LWM - MHO C5 H11 N O3 S C[S@](=O)C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4LWM - MHO C5 H11 N O3 S C[S@](=O)C....
2 4W8C - GLY C2 H5 N O2 C(C(=O)O)N
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MHO; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 MHO 1 1
2 SME 1 1
3 MET 0.457143 0.717949
4 MED 0.457143 0.717949
5 ONL 0.428571 0.65
6 CSD 0.424242 0.659574
7 MSE 0.416667 0.658537
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LWM; Ligand: MHO; Similar sites found: 126
This union binding pocket(no: 1) in the query (biounit: 4lwm.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3L0E G58 0.004751 0.46565 None
2 3LEO GSH 0.04114 0.42211 None
3 3GD8 BOG 0.00372 0.44374 1.38249
4 2YCD GTB 0.02525 0.42115 1.38249
5 3UST FAD 0.0245 0.44853 1.84332
6 2VWT PYR 0.0117 0.43761 1.84332
7 3R35 4CO 0.047 0.42498 1.98676
8 1UWZ THU 0.01742 0.43355 2.20588
9 2HW1 ANP 0.01148 0.45856 2.30415
10 2Q6K ADN 0.02392 0.44801 2.30415
11 4W97 UCA 0.03024 0.44669 2.30415
12 1YOE RIB 0.0237 0.40832 2.30415
13 1QD0 RR6 0.01173 0.43918 2.34375
14 4IEN COA 0.03111 0.44042 2.45399
15 4DVE BTN 0.01584 0.43224 2.52525
16 4LSJ LSJ 0.02033 0.45639 2.76498
17 1DJ9 KAM 0.03735 0.42322 2.76498
18 4A3X LAT 0.007152 0.42299 2.76498
19 3OZG SSI 0.02165 0.40545 2.76498
20 2FPU HSO 0.03609 0.41472 2.84091
21 2WCV FUC 0.04963 0.40717 2.85714
22 3S2Y FMN 0.04022 0.43199 3.01508
23 1KYV RBF 0.005465 0.46732 3.14465
24 2WL9 MBD 0.0224 0.45238 3.22581
25 2R14 TXD 0.007937 0.44278 3.22581
26 3NYQ MCA 0.04473 0.41984 3.22581
27 3NYQ AMP 0.04631 0.41984 3.22581
28 2WK1 SAH 0.03767 0.41521 3.22581
29 5NE5 KIF 0.009403 0.41502 3.22581
30 1NXJ GLV 0.04051 0.41512 3.27869
31 2ZJF BSU 0.0136 0.44424 3.59116
32 1IG3 VIB 0.001424 0.51471 3.68664
33 1QO0 BMD 0.009143 0.45592 3.68664
34 1X8X TYR 0.01376 0.45398 3.68664
35 2C2A ADP 0.006062 0.43636 3.68664
36 3P7I P7I 0.0414 0.41844 3.68664
37 4IU0 ABH 0.04179 0.41305 3.68664
38 1GSA ADP 0.03247 0.40322 3.68664
39 1EPZ TYD 0.03781 0.40798 3.78378
40 2F59 INI 0.008184 0.46065 3.82166
41 2YGN PCF 0.02121 0.41861 3.84615
42 1I7L ATP 0.02079 0.44204 4.14747
43 3QP6 HL6 0.02311 0.42441 4.14747
44 4USS GSH 0.01604 0.42335 4.14747
45 3DNT ATP 0.02483 0.41907 4.14747
46 1RY2 AMP 0.0363 0.41782 4.14747
47 4ZM4 P3B 0.01899 0.41492 4.14747
48 4ZM4 PLP 0.03218 0.40272 4.14747
49 3SJ0 DXC 0.02799 0.42198 4.22535
50 2FFC U5P 0.02487 0.40372 4.24929
51 1QB7 ADE 0.02223 0.44126 4.60829
52 1P1M MET 0.04128 0.43612 4.60829
53 4RNV HBA 0.03683 0.41578 4.60829
54 4RNV FMN 0.03568 0.41578 4.60829
55 5DDW 5B6 0.01174 0.41422 4.60829
56 1JQI CAA 0.02953 0.40027 4.60829
57 3PFG TLO 0.01382 0.45484 5.06912
58 3PFG SAM 0.01382 0.45484 5.06912
59 1U3I GSH 0.004985 0.43653 5.06912
60 2JC9 ADN 0.02951 0.42276 5.06912
61 1RYI FAD 0.02164 0.47658 5.52995
62 4A6D SAM 0.01357 0.44204 5.52995
63 4USQ FAD 0.01528 0.42563 5.52995
64 4M2K PLP 0.01509 0.42048 5.52995
65 3VC3 C6P 0.02308 0.4125 5.52995
66 3ZS7 ATP 0.01411 0.40887 5.52995
67 3WUC GLC GAL 0.0265 0.41076 5.83942
68 2AMV BIN 0.01694 0.44764 5.99078
69 3L6R MLI 0.007812 0.42443 5.99078
70 3KMZ EQO 0.04622 0.41158 5.99078
71 1V9N NDP 0.04073 0.40802 6.45161
72 3KMT SAH 0.008635 0.46933 6.72269
73 2BLE 5GP 0.01911 0.46391 6.91244
74 4IMG NGF 0.04081 0.43433 6.91244
75 2A2X NA9 0.03853 0.40864 6.91244
76 1JS4 BGC BGC 0.02207 0.4075 6.91244
77 1O0D 163 0.03208 0.40585 6.91244
78 1P9P SAH 0.03822 0.40328 6.91244
79 3S6T OAN 0.04892 0.40288 6.91244
80 2FEQ 34P 0.03787 0.40053 6.91244
81 1ZGA SAH 0.01977 0.42818 7.0028
82 1B55 4IP 0.0191 0.451 7.10059
83 1JYQ MAZ PTR PTM ASN 0.04226 0.45811 7.29167
84 2DVZ GLU 0.005081 0.46571 7.32484
85 1NPL MAN 0.02564 0.41818 7.33945
86 2BNE U5P 0.02006 0.44896 7.37327
87 2XVE FAD 0.0437 0.40852 7.37327
88 1KC7 PPR 0.03876 0.40421 7.37327
89 1Y75 NAG 0.04434 0.40011 7.62712
90 2CSN CKI 0.006969 0.45395 7.8341
91 1QH9 LAC 0.009308 0.45022 7.8341
92 4L1F FAD 0.04935 0.42585 7.8341
93 1L1Q 9DA 0.007261 0.43041 8.06452
94 3W8S GSH 0.001614 0.46953 8.25243
95 1QS0 TDP 0.01333 0.46348 8.29493
96 2R40 EPH 0.02877 0.42051 8.29493
97 1KDK DHT 0.04369 0.41597 9.03955
98 3KJI ADP 0.04106 0.42833 9.21659
99 2X0K PPV 0.02028 0.40623 9.21659
100 1A4K FRA 0.007573 0.4683 9.67742
101 2YFT DQR 0.01994 0.44755 9.67742
102 1MZV AMP 0.04432 0.42425 9.67742
103 3ANK NG6 GCD 0.03332 0.41752 9.67742
104 3CF6 SP1 0.01503 0.40974 9.67742
105 3E8N VRA 0.02641 0.43056 10.1382
106 3E8N ATP 0.02641 0.43056 10.1382
107 5D63 FUC GAL GLA 0.01495 0.40741 10.5991
108 1TIW TFB 0.02326 0.4744 11.0599
109 1TIW FAD 0.02326 0.4744 11.0599
110 3QQA TCH 0.01709 0.44644 11.0599
111 1WKL ATP 0.02279 0.45901 11.6788
112 3SQG COM 0.008177 0.42917 11.9816
113 1TO9 HMH 0.04131 0.40034 11.9816
114 4BMO FMN 0.03714 0.41891 12.605
115 1LYX PGA 0.02124 0.45106 12.9032
116 3FC2 IBI 0.02477 0.43908 13.3641
117 1M7Y PPG 0.03589 0.41999 13.3641
118 2YBQ UP2 0.03065 0.43542 15.2074
119 2CFA FAD 0.02113 0.44965 16.129
120 2GJ3 FAD 0.02353 0.43718 16.6667
121 4DOE CT3 0.01028 0.41576 17.0507
122 3AHC TPP 0.03446 0.4501 20.2765
123 2YP9 SIA CMO 0.03753 0.41703 21.659
124 1HV9 COA 0.009972 0.47188 25.3456
125 1T0I FMN 0.03584 0.4219 26.178
126 4GYW UDP 0.04232 0.40866 35.7143
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