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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0JO B:402;
A:402;
Valid;
Valid;
none;
none;
submit data
316.204 C11 H13 N2 O7 P Cc1c(...
MPD B:401;
A:401;
Invalid;
Invalid;
none;
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 1443 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 1205 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 1039 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: 0JO; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 0JO 1 1
2 4LM 0.71875 0.946429
3 FEV 0.69697 0.929825
4 F0G 0.656716 0.892857
5 KOU 0.647059 0.864407
6 EVM 0.637681 0.85
7 Z98 0.625 0.809524
8 EXT 0.61194 0.830508
9 PL6 0.611111 0.87931
10 FEJ 0.60274 0.847458
11 EPC 0.597015 0.857143
12 PZP 0.590164 0.807018
13 FOO 0.588235 0.877193
14 LLP 0.584416 0.796875
15 PLP 0.57377 0.803571
16 AN7 0.573529 0.839286
17 P3D 0.569444 0.738462
18 PUS 0.564103 0.73913
19 PL5 0.564103 0.836066
20 P70 0.564103 0.894737
21 MPM 0.56338 0.844828
22 EQJ 0.5625 0.784615
23 5DK 0.5625 0.784615
24 HCP 0.547945 0.803279
25 P89 0.530864 0.720588
26 6DF 0.526316 0.810345
27 PLP 999 0.5 0.79661
28 PLT 0.5 0.822581
29 PFM 0.5 0.864407
30 PLP PUT 0.493506 0.707692
31 O1G 0.465116 0.753846
32 PMP 0.462687 0.714286
33 P1T 0.460526 0.828125
34 MET PLP 0.457831 0.734375
35 PLR 0.453125 0.754386
36 PLP PHE 0.448276 0.79661
37 C6P 0.443038 0.753846
38 PDA 0.441558 0.738462
39 PDD 0.441558 0.738462
40 PP3 0.441558 0.738462
41 TLP 0.43038 0.738462
42 2BK 0.43038 0.738462
43 2BO 0.43038 0.738462
44 PLS 0.43038 0.753846
45 PLP PVH 0.428571 0.720588
46 9TD 0.427083 0.728571
47 PXP 0.426471 0.704918
48 PPD 0.425 0.753846
49 PLG 0.421053 0.727273
50 P0P 0.42029 0.77193
51 PY5 0.419753 0.710145
52 PY6 0.416667 0.690141
53 GT1 0.414286 0.68254
54 PLP 142 0.410526 0.720588
55 7XF 0.409639 0.731343
56 PDG 0.409639 0.731343
57 PGU 0.409639 0.731343
58 ILP 0.409639 0.716418
59 PPG 0.409091 0.8
60 LPI 0.404762 0.680556
61 QLP 0.404762 0.690141
62 IN5 0.402597 0.707692
63 IK2 0.4 0.720588
64 HEY 0.4 0.761194
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5B3A; Ligand: 0JO; Similar sites found with APoc: 87
This union binding pocket(no: 1) in the query (biounit: 5b3a.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3MBI HSX 1.74216
2 3ITJ CIT 1.77515
3 1RZM E4P 1.77515
4 2VHL GLP 1.79949
5 4GYS MLI 2.05656
6 1VKF CIT 2.12766
7 1UPF URF 2.23214
8 6EK3 OUL 2.26244
9 3L6R MLI 2.31214
10 5KJW 53C 2.31362
11 3W6X HZP 2.62009
12 2JBH 5GP 2.66667
13 2JKY 5GP 2.8169
14 3HQP FDP 2.82776
15 1TL2 NDG 2.9661
16 4BGB ADP 3.07692
17 1U1J MET 3.08483
18 4LHD GLY 3.08483
19 4NAE 1GP 3.11111
20 1P19 IMP 3.16742
21 1J0D 5PA 3.22581
22 5XFV FMN 3.29341
23 1MZV AMP 3.40426
24 1KSK URA 3.4188
25 3L6C MLI 3.53982
26 2Z49 AMG 3.59897
27 6H45 QEI 3.59897
28 5E1Q LAT GLA 3.59897
29 1T3D CYS 3.80623
30 1WOG 16D 3.93443
31 4JLS 3ZE 3.94737
32 1VB3 KPA 3.97196
33 4WZH FMN 4.03458
34 1PZM 5GP 4.2654
35 4TQK NAG 4.37018
36 6AR9 3L4 4.41176
37 2HJ4 PNZ 4.44444
38 4M3P HCS 4.62725
39 1G8S MET 4.78261
40 1GVF PGH 4.8951
41 2BES RES 5.23256
42 5VJN IR8 5.34759
43 1LTT GAL BGC 5.40541
44 2HXW FLC 5.65553
45 3KLL MAL 5.65553
46 3FJG 3PG 5.65553
47 1W8S FBP 6.08365
48 5TG5 JW8 6.12245
49 1O5O U5P 6.16967
50 2H7C SIA 6.16967
51 2FCR FMN 6.35838
52 3AYI HCI 6.94087
53 3AYI FAD 6.94087
54 2D0O ADP 7.2
55 1AG9 FMN 7.42857
56 1B4U DHB 7.94702
57 5X80 SAL 8.75
58 4KCT FDP 9.2545
59 1PFK ADP 9.375
60 1A99 PUT 9.88372
61 4XZ3 ACP 11.3043
62 5CSS G3P 11.5044
63 2P3V SRT 11.7188
64 3MJY IJZ 11.8497
65 3MJY FMN 11.8497
66 3FIU POP 12.4498
67 1V7C HEY 12.5356
68 1XTT U5P 15.7407
69 6AM8 PLT 16.4524
70 6AMI TRP 16.4524
71 6AM8 TRP 16.4524
72 6CUZ FEV 16.7526
73 4D9C PMP 17.2515
74 1CX9 NHP 17.7378
75 4D9M 0JO 17.9949
76 4QYS PLP SEP 20.8226
77 4QYS PLR 20.8226
78 3PC3 P1T 24.6787
79 5TCI MLI 24.6787
80 6C2Z P1T 37.2751
81 5I7A 68Q 39.8773
82 3VC3 C6P 42.1512
83 4JBL MET 43.6578
84 3X44 PUS 44.2771
85 1D6S MET PLP 44.7205
86 1D6S PLP MET 44.7205
87 3ZEI AWH 45.8064
Pocket No.: 2; Query (leader) PDB : 5B3A; Ligand: 0JO; Similar sites found with APoc: 17
This union binding pocket(no: 2) in the query (biounit: 5b3a.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 4R8L ASP 1.55844
2 5DNC ASN 2.05656
3 1RJW ETF 2.0649
4 2YLN CYS 3.18021
5 1SOW OXL 3.65854
6 1VRP IOM 3.67454
7 1FFU CDP 3.83275
8 1GG6 APL 4.12371
9 4KQP GLN 4.31034
10 4RQU NAD 4.37018
11 4WXJ GLU 4.46097
12 1P0Z FLC 4.58015
13 1VBO MAN MAN MAN 4.69799
14 2BTM PGA 4.7619
15 5EYW PGA 5.22088
16 1OYF MHN 8.26446
17 3UCJ AZM 10.1322
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