Receptor
PDB id Resolution Class Description Source Keywords
5B36 2.15 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE O-PHOSPHOSERINE SULFHYDRYLASE FROM PERNIX COMPLEXED WITH CYSTEINE AEROPYRUM PERNIX K1 CYSTEINE BIOSYNTHESIS SULFHYDRYLASE COMPLEX WITH L-CYSTEINTRANSFERASE
Ref.: ROLE OF F225 IN O-PHOSPHOSERINE SULFHYDRYLASE FROM PERNIX K1 EXTREMOPHILES V. 20 733 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CYS B:402;
A:402;
Valid;
Valid;
none;
none;
submit data
121.158 C3 H7 N O2 S C([C@...
PLP A:401;
B:401;
Invalid;
Invalid;
none;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
MPD A:403;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5B3A 2.14 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF O-PHOSHOSERINE SULFHYDRYLASE FROM AEROP PERNIX IN COMPLEXED WITH THE ALPHA-AMINOACRYLATE INTERMEDIA AEROPYRUM PERNIX K1 CYSTEINE BIOSYNTHESIS SULFHYDRYLASE INTERMEDIATE EXTERNALBASE OF PLP WITH ALPHA-AMINO ACRYLATE TRANSFERASE
Ref.: ROLE OF F225 IN O-PHOSPHOSERINE SULFHYDRYLASE FROM PERNIX K1 EXTREMOPHILES V. 20 733 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5B36 - CYS C3 H7 N O2 S C([C@@H](C....
2 5B3A - 0JO C11 H13 N2 O7 P Cc1c(c(c(c....
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 5B36 - CYS C3 H7 N O2 S C([C@@H](C....
2 5B3A - 0JO C11 H13 N2 O7 P Cc1c(c(c(c....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5B36 - CYS C3 H7 N O2 S C([C@@H](C....
2 5B3A - 0JO C11 H13 N2 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CYS; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 CYS 1 1
2 DCY 1 1
3 DSN 0.65 0.84
4 SER 0.65 0.84
5 HCS 0.608696 0.916667
6 2RA 0.571429 0.807692
7 ABA 0.571429 0.75
8 DBB 0.571429 0.75
9 C2N 0.545455 0.791667
10 DAS 0.521739 0.703704
11 ASP 0.521739 0.703704
12 ASN 0.521739 0.612903
13 CSS 0.52 0.807692
14 HSE 0.5 0.75
15 DAB 0.5 0.777778
16 API 0.48 0.62069
17 AS2 0.48 0.692308
18 LEU 0.48 0.692308
19 CSO 0.48 0.677419
20 NVA 0.48 0.666667
21 GLU 0.444444 0.642857
22 DGL 0.444444 0.642857
23 GGL 0.444444 0.642857
24 DAL 0.428571 0.608696
25 ALA 0.428571 0.608696
26 ORN 0.428571 0.740741
27 NLE 0.413793 0.62069
28 3GC 0.405405 0.647059
29 DLY 0.4 0.714286
30 MED 0.4 0.666667
31 UN1 0.4 0.62069
32 11C 0.4 0.62069
33 MET 0.4 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5B3A; Ligand: 0JO; Similar sites found: 28
This union binding pocket(no: 1) in the query (biounit: 5b3a.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VHL GLP 0.0206 0.4056 1.79949
2 4BGB ADP 0.005593 0.40978 3.07692
3 1U1J MET 0.01855 0.41574 3.08483
4 1J0D 5PA 0.0008613 0.41226 3.22581
5 2B4G FMN 0.005735 0.4059 3.47003
6 5E1Q LAT GLA 0.03123 0.40041 3.59897
7 4WZH FMN 0.007122 0.40048 4.03458
8 1PZM 5GP 0.0231 0.40307 4.2654
9 2BES RES 0.007303 0.41955 5.23256
10 3AYI FAD 0.02691 0.40023 6.94087
11 3AYI HCI 0.02787 0.40023 6.94087
12 2D0O ADP 0.01334 0.40327 7.2
13 1B4U DHB 0.01053 0.42498 7.94702
14 3MJY IJZ 0.008929 0.40429 11.8497
15 3MJY FMN 0.008929 0.40429 11.8497
16 1V7C HEY 0.0000003864 0.58337 12.5356
17 5IXJ THR 0.0001177 0.48194 16.4524
18 4D9C PMP 0.0002208 0.46173 17.2515
19 4D9M 0JO 0.0000002409 0.57957 17.9949
20 4QYS PLP SEP 0.0002035 0.44723 20.8226
21 4QYS PLR 0.002882 0.43889 20.8226
22 3PC3 P1T 0.0000000000001563 0.84567 24.6787
23 5I7A 68Q 0.000000079 0.58094 39.8773
24 3VC3 C6P 0.000000000001755 0.80196 42.1512
25 4JBL MET 0.00000002052 0.71932 43.6578
26 1D6S MET PLP 0.000000000002234 0.79029 44.7205
27 1D6S PLP MET 0.000000000008653 0.76225 44.7205
28 3ZEI AWH 0.00005354 0.53103 45.8064
Pocket No.: 2; Query (leader) PDB : 5B3A; Ligand: 0JO; Similar sites found: 5
This union binding pocket(no: 2) in the query (biounit: 5b3a.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5DNC ASN 0.02396 0.40227 2.05656
2 1GG6 APL 0.01868 0.40583 4.12371
3 4RQU NAD 0.0091 0.40017 4.37018
4 1P0Z FLC 0.03226 0.40155 4.58015
5 2BTM PGA 0.02654 0.40001 4.7619
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