Receptor
PDB id Resolution Class Description Source Keywords
3HCH 2.1 Å EC: 1.8.4.12 STRUCTURE OF THE C-TERMINAL DOMAIN (MSRB) OF NEISSERIA MENIN PILB (COMPLEX WITH SUBSTRATE) NEISSERIA MENINGITIDIS SEROGROUP A PILB METHIONINE SULFOXIDE REDUCTASE B COMPLEX WITH SUBSTRADISULFIDE BOND ELECTRON TRANSPORT MULTIFUNCTIONAL ENZYMEOXIDOREDUCTASE REDOX-ACTIVE CENTER TRANSPORT
Ref.: METHIONINE SULFOXIDE REDUCTASE B DISPLAYS A HIGH LE FLEXIBILITY. J.MOL.BIOL. V. 394 83 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:1003;
Invalid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
P6G A:1005;
B:1004;
B:1007;
B:1008;
B:1009;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
282.331 C12 H26 O7 C(COC...
RSM A:1000;
A:1001;
B:1000;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
220.289 C8 H16 N2 O3 S CC(=O...
TRS B:1002;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HCH 2.1 Å EC: 1.8.4.12 STRUCTURE OF THE C-TERMINAL DOMAIN (MSRB) OF NEISSERIA MENIN PILB (COMPLEX WITH SUBSTRATE) NEISSERIA MENINGITIDIS SEROGROUP A PILB METHIONINE SULFOXIDE REDUCTASE B COMPLEX WITH SUBSTRADISULFIDE BOND ELECTRON TRANSPORT MULTIFUNCTIONAL ENZYMEOXIDOREDUCTASE REDOX-ACTIVE CENTER TRANSPORT
Ref.: METHIONINE SULFOXIDE REDUCTASE B DISPLAYS A HIGH LE FLEXIBILITY. J.MOL.BIOL. V. 394 83 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HCH - RSM C8 H16 N2 O3 S CC(=O)N[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HCH - RSM C8 H16 N2 O3 S CC(=O)N[C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HCH - RSM C8 H16 N2 O3 S CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RSM; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 SSM 1 1
2 RSM 1 1
3 8WS 0.458333 0.659574
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HCH; Ligand: RSM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3hch.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3HCH; Ligand: RSM; Similar sites found: 45
This union binding pocket(no: 2) in the query (biounit: 3hch.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5ML3 DL3 0.033 0.41697 None
2 1F06 NDP 0.03468 0.41341 None
3 1F06 2NP 0.03468 0.41341 None
4 5E13 5J9 0.00996 0.40435 None
5 4MOB COA 0.03612 0.40294 None
6 3QVL 5HY 0.006592 0.4251 1.36986
7 2BGS NDP 0.04117 0.4055 1.36986
8 2BJU IH4 0.02365 0.41547 2.05479
9 3C2O NTM 0.006418 0.44399 2.73973
10 2RCU BUJ 0.04339 0.42207 3.42466
11 1GP6 SIN 0.01613 0.42076 3.42466
12 5A3T MMK 0.04608 0.40074 3.42466
13 3A7R LAQ 0.006074 0.45558 4.10959
14 2TPS TPS 0.03538 0.40147 5.47945
15 5XDT ZI7 0.043 0.40094 5.47945
16 4NG2 OHN 0.003832 0.45416 6.16438
17 2P1M IHP 0.02695 0.4081 6.16438
18 3QXQ CE5 0.01477 0.40327 6.16438
19 3A5Y KAA 0.03456 0.40276 6.16438
20 4IGQ THR M3L GLN 0.01794 0.40962 6.84932
21 4CS4 ANP 0.0465 0.40819 6.84932
22 5LRT ADP 0.00569 0.44352 7.53425
23 5L2J 6UL 0.02802 0.43809 7.53425
24 5L2J 70E 0.02933 0.43809 7.53425
25 5TV6 PML 0.01142 0.40445 7.53425
26 4PIV NDP 0.04328 0.40381 7.53425
27 3HQP OXL 0.02323 0.40159 7.53425
28 3LVW GSH 0.002734 0.47476 8.21918
29 3RSC TYD 0.0298 0.40217 8.21918
30 4B0T ADP 0.01908 0.41603 9.58904
31 3MF2 AMP 0.02466 0.40725 9.58904
32 1LSH PLD 0.03625 0.40674 9.58904
33 4H2V AMP 0.02773 0.40251 9.58904
34 3A5Z KAA 0.02286 0.41271 10.274
35 3D91 REM 0.0253 0.43978 10.9589
36 3O9L LPN 0.0455 0.41273 10.9589
37 2VDF OCT 0.002151 0.4036 10.9589
38 1QKQ MAN 0.01186 0.41096 11.9718
39 1M15 ARG 0.03765 0.40882 13.0137
40 1M15 ADP 0.03765 0.40882 13.0137
41 4XIZ LPP 0.03968 0.40675 17.1429
42 2J3M ATP 0.003171 0.45313 17.8082
43 2J3M PRI 0.004201 0.44825 17.8082
44 3AKK ADP 0.009104 0.42076 21.2329
45 1KGI T4A 0.02481 0.40848 26.7717
Pocket No.: 3; Query (leader) PDB : 3HCH; Ligand: RSM; Similar sites found: 54
This union binding pocket(no: 3) in the query (biounit: 3hch.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NAT ADP 0.01717 0.44929 None
2 4NAT 2W5 0.006382 0.44929 None
3 5M3E APR 0.01689 0.41152 None
4 1ATL 0QI 0.02501 0.40598 None
5 5ALC TIQ 0.02667 0.40558 2.05479
6 1FHW I5P 0.004185 0.42374 2.32558
7 3QWI CUE 0.03425 0.41546 2.73973
8 2E0N SAH 0.01308 0.41543 2.73973
9 4DQ2 BTX 0.03981 0.4003 2.73973
10 5DEQ ARA 0.01021 0.4002 2.73973
11 1W8S FBP 0.01463 0.40464 3.42466
12 1JXZ BCA 0.03324 0.40462 3.42466
13 1MFI FHC 0.006864 0.41572 3.50877
14 4TW7 37K 0.01774 0.42104 3.90625
15 5DHU 5A8 0.03204 0.43257 4.10959
16 2I4O ATP 0.01197 0.41503 4.10959
17 3T1A 5MA 0.01521 0.41391 4.10959
18 3G08 FEE 0.04516 0.40686 4.10959
19 2OYS FMN 0.02451 0.40597 4.10959
20 2AMT 1AA 0.04163 0.40102 4.40252
21 2NLI LAC 0.0407 0.43247 4.79452
22 2NLI FMN 0.0407 0.43247 4.79452
23 4HXY NDP 0.02439 0.42106 4.79452
24 3KAP FMN 0.01603 0.40983 4.79452
25 2XIQ MLC 0.03199 0.40275 4.79452
26 3ZO7 K6H 0.008798 0.40581 5.31915
27 4QIJ 1HA 0.02855 0.43301 5.47945
28 1NCQ W11 0.01481 0.42124 6.16438
29 3OH3 UAD 0.02549 0.41452 6.16438
30 3ZEI AWH 0.03193 0.40403 6.16438
31 5H9Y BGC BGC BGC BGC 0.004627 0.42808 6.84932
32 3TW1 AHN 0.005947 0.42302 7.53425
33 4KQR VPP 0.01855 0.40045 7.53425
34 5F3I 5UJ 0.007638 0.439 8.21918
35 3GD9 GLC BGC BGC BGC 0.009434 0.42358 8.21918
36 4LJ3 C2E 0.03032 0.40339 8.21918
37 5ULJ 0WD 0.02904 0.40128 8.21918
38 1EU1 MGD 0.04912 0.40689 9.58904
39 2RJH DCS 0.006049 0.42825 10.274
40 1O51 ADP 0.006664 0.42789 11.4035
41 1Q7E MET 0.03524 0.41383 11.6438
42 3GFZ C2E 0.03311 0.4089 11.6438
43 3JU6 ANP 0.009393 0.40579 11.6438
44 3E9I XAH 0.03146 0.42078 12.3288
45 3DNT ATP 0.02199 0.41298 12.3288
46 5U98 1KX 0.03319 0.43381 13.6986
47 1XHL NDP 0.03444 0.41315 15.7534
48 2VSU ACO 0.01186 0.41253 16.4384
49 4R81 FMN 0.02109 0.41097 16.4384
50 2VSS ACO 0.01348 0.40874 16.4384
51 3G6K FAD 0.01469 0.42199 17.1233
52 3G6K POP 0.0134 0.42199 17.1233
53 5J75 6GQ 0.006463 0.42843 18.4932
54 1O9J NAD 0.02867 0.40939 20.5479
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