Receptor
PDB id Resolution Class Description Source Keywords
1D6S 2.3 Å EC: 4.2.99.8 CRYSTAL STRUCTURE OF THE K41A MUTANT OF O-ACETYLSERINE SULFH COMPLEXED IN EXTERNAL ALDIMINE LINKAGE WITH METHIONINE SALMONELLA TYPHIMURIUM CYSTEINE BIOSYNTHESIS BETA REPLACEMENT ENZYME PLP K41A L
Ref.: LIGAND BINDING INDUCES A LARGE CONFORMATIONAL CHANG O-ACETYLSERINE SULFHYDRYLASE FROM SALMONELLA TYPHIM J.MOL.BIOL. V. 291 941 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MET PLP A:401;
Valid;
none;
Kd = 78 uM
378.342 n/a S(CCC...
PLP MET B:502;
Valid;
none;
Kd = 78 uM
378.342 n/a S(CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1D6S 2.3 Å EC: 4.2.99.8 CRYSTAL STRUCTURE OF THE K41A MUTANT OF O-ACETYLSERINE SULFH COMPLEXED IN EXTERNAL ALDIMINE LINKAGE WITH METHIONINE SALMONELLA TYPHIMURIUM CYSTEINE BIOSYNTHESIS BETA REPLACEMENT ENZYME PLP K41A L
Ref.: LIGAND BINDING INDUCES A LARGE CONFORMATIONAL CHANG O-ACETYLSERINE SULFHYDRYLASE FROM SALMONELLA TYPHIM J.MOL.BIOL. V. 291 941 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1D6S Kd = 78 uM MET PLP n/a n/a
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1Y7L Ki = 130 nM GLY ILE ASP ASP GLY MET ASN LEU ASN ILE n/a n/a
2 3IQG Kd = 24.9 uM MET ASN TRP ASN ILE n/a n/a
3 3IQH Kd = 25.8 uM MET ASN TYR ASP ILE n/a n/a
4 3IQI Kd = 38.7 uM MET ASN GLU ASN ILE n/a n/a
5 4LMB Kd = 186 uM CYS CYS n/a n/a
6 1D6S Kd = 78 uM MET PLP n/a n/a
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1Y7L Ki = 130 nM GLY ILE ASP ASP GLY MET ASN LEU ASN ILE n/a n/a
2 3IQG Kd = 24.9 uM MET ASN TRP ASN ILE n/a n/a
3 3IQH Kd = 25.8 uM MET ASN TYR ASP ILE n/a n/a
4 3IQI Kd = 38.7 uM MET ASN GLU ASN ILE n/a n/a
5 4LMB Kd = 186 uM CYS CYS n/a n/a
6 5I7A Kd = 0.32 uM 68Q C14 H10 Cl2 N2 O3 c1cc(cc(c1....
7 5I7R Kd = 1.7 uM 68W C20 H16 N2 O3 c1ccc(cc1)....
8 5I7O Kd = 3.4 uM S16 C14 H11 Cl N2 O3 c1cc(cc(c1....
9 5I6D Kd = 8 uM AU6 C15 H14 N2 O3 Cc1ccc(cc1....
10 5IW8 Kd = 2.2 uM 6EC C20 H16 N2 O4 c1ccc(cc1)....
11 3X44 - PUS C12 H17 N4 O9 P Cc1c(c(c(c....
12 2Q3D - PDA C11 H17 N2 O7 P Cc1c(c(c(c....
13 2Q3C Ki = 5 uM ASP PHE SER ILE n/a n/a
14 3ZEI ic50 = 0.103 uM AWH C20 H16 N2 O6 S CN1C(=O)/C....
15 5D85 - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
16 4IL5 - ILE C6 H13 N O2 CC[C@H](C)....
17 4JBN - SER PRO SER ILE n/a n/a
18 4JBL Kd = 0.5 mM MET C5 H11 N O2 S CSCC[C@@H]....
19 3BM5 Kd = 1.1 mM CYS C3 H7 N O2 S C([C@@H](C....
20 1D6S Kd = 78 uM MET PLP n/a n/a
21 3VC3 - C6P C11 H17 N2 O7 P S Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MET PLP; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 PLP MET 1 1
2 MET PLP 1 1
3 GLU PLP 0.763889 0.883333
4 SER PLP 0.732394 0.822581
5 PLP CYS 0.722222 0.852459
6 ASP PLP 0.712329 0.85
7 SEP PLP 0.712329 0.85
8 PLP SEP 0.712329 0.85
9 LEU PLP 0.702703 0.883333
10 PLP TYR 0.683544 0.822581
11 PLP SER 0.666667 0.881356
12 PLP 2TL 0.64 0.836066
13 PLP BH2 0.631579 0.806452
14 GLY PLP 0.573333 0.85
15 PLP 0A0 0.52439 0.885246
16 PLP 2ML 0.52381 0.885246
17 PLP ALO 0.5 0.784615
18 PLP HSA 0.483516 0.720588
19 PLP SUO 0.479167 0.80597
20 CAN PLP 0.47191 0.768116
21 PLP 2KZ 0.458824 0.757576
22 PLP PMP 0.439024 0.78125
23 TZA PLP 0.428571 0.776119
24 GAB PLP 0.410526 0.746269
25 GBC PLP 0.410526 0.746269
Ligand no: 2; Ligand: PLP MET; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 PLP MET 1 1
2 MET PLP 1 1
3 GLU PLP 0.763889 0.883333
4 SER PLP 0.732394 0.822581
5 PLP CYS 0.722222 0.852459
6 ASP PLP 0.712329 0.85
7 SEP PLP 0.712329 0.85
8 PLP SEP 0.712329 0.85
9 LEU PLP 0.702703 0.883333
10 PLP TYR 0.683544 0.822581
11 PLP SER 0.666667 0.881356
12 PLP 2TL 0.64 0.836066
13 PLP BH2 0.631579 0.806452
14 GLY PLP 0.573333 0.85
15 PLP 0A0 0.52439 0.885246
16 PLP 2ML 0.52381 0.885246
17 PLP ALO 0.5 0.784615
18 PLP HSA 0.483516 0.720588
19 PLP SUO 0.479167 0.80597
20 CAN PLP 0.47191 0.768116
21 PLP 2KZ 0.458824 0.757576
22 PLP PMP 0.439024 0.78125
23 TZA PLP 0.428571 0.776119
24 GAB PLP 0.410526 0.746269
25 GBC PLP 0.410526 0.746269
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1D6S; Ligand: PLP MET; Similar sites found: 72
This union binding pocket(no: 1) in the query (biounit: 1d6s.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1HGX 5GP 0.002091 0.45567 1.5528
2 1PZM 5GP 0.007613 0.42744 1.5528
3 5GG9 8GM 0.007588 0.42049 1.86335
4 2VOH CIT 0.007373 0.43114 1.91083
5 1JJ7 ADP 0.02969 0.4046 1.92308
6 4PX9 ADP 0.02217 0.40005 2.05479
7 3K0T BGC 0.01169 0.42305 2.0979
8 3QH2 3NM 0.02801 0.40289 2.26244
9 2D2F ADP 0.02767 0.40672 2.4
10 4ZGR NGA GAL 0.02591 0.40531 2.68199
11 1O5O U5P 0.003614 0.43419 2.71493
12 3F81 STT 0.01804 0.40011 2.73224
13 1ZN7 HSX 0.0008241 0.47026 2.77778
14 1ZN7 ADE 0.0008241 0.47026 2.77778
15 1ZN7 PRP 0.006597 0.40663 2.77778
16 3HNC TTP 0.01006 0.40536 2.79503
17 3O8M GLC 0.02037 0.40187 2.79503
18 3O8M BGC 0.02037 0.40187 2.79503
19 2JKY 5GP 0.009248 0.41073 2.8169
20 3LN9 FLC 0.003026 0.47212 2.8777
21 5GVR LMR 0.001775 0.47619 2.99145
22 2AWN ADP 0.0225 0.40856 3.10559
23 5OFW 9TW 0.03124 0.40309 3.13901
24 1P4A PCP 0.008641 0.40486 3.15789
25 4K79 GAL A2G 0.03094 0.40062 3.18182
26 3MBI HSX 0.001894 0.45782 3.48432
27 4MBY BGC SIA GAL 0.02599 0.40047 3.59712
28 4UP4 NDG 0.01055 0.42633 3.72671
29 4UP4 NAG 0.01055 0.42633 3.72671
30 3HIY UTP 0.0115 0.40628 3.72671
31 1W8S FBP 0.006208 0.42293 3.80228
32 5GJC ATP 0.006906 0.42501 4.34783
33 3CYQ AMU 0.01675 0.42035 4.34783
34 5F8F SFG 0.01093 0.4037 4.34783
35 1M0U GSH 0.0286 0.40457 4.41767
36 3ACC 5GP 0.00254 0.45143 4.41989
37 4PPF FLC 0.01068 0.43743 4.65839
38 5KJW 53C 0.01769 0.41337 4.65839
39 3OZG SSI 0.009082 0.4074 4.8
40 2D0O ADP 0.01176 0.40584 4.8
41 1XTT U5P 0.00763 0.41086 5.09259
42 5FUI APY 0.01081 0.42321 5.30303
43 4P83 U5P 0.008798 0.41984 5.49451
44 2BES RES 0.01628 0.40282 5.81395
45 3RC3 ANP 0.009252 0.42317 5.90062
46 1DQN IMU 0.004917 0.437 6.08696
47 1MZV AMP 0.0008596 0.46936 6.21118
48 1QB7 ADE 0.002077 0.4506 6.21118
49 5FUE UV4 0.01219 0.40511 6.21118
50 4IEE AGS 0.02197 0.40418 6.21118
51 3BF1 PAU 0.01841 0.40025 6.21118
52 2JBH 5GP 0.0003917 0.4922 6.22222
53 1G6H ADP 0.02054 0.41504 7.00389
54 4KCT FDP 0.01146 0.41016 7.14286
55 4JLS 3ZE 0.005386 0.44372 7.23684
56 2PZE ATP 0.03693 0.40021 7.42358
57 5IN3 G1P 0.02604 0.40143 7.45342
58 4D9M 0JO 0.000001602 0.54575 7.76398
59 3HQP FDP 0.009773 0.4176 7.76398
60 1V7C HEY 0.0000001893 0.53765 8.07453
61 5DNC ASN 0.02247 0.40368 8.07453
62 2PS1 ORO 0.005317 0.43529 8.40708
63 1VB3 KPA 0.01202 0.42199 8.69565
64 2CBZ ATP 0.0279 0.40338 8.86076
65 5TCI MLI 0.03593 0.4029 9.62733
66 1J0D 5PA 0.000297 0.42836 16.1491
67 4QYS PLP SEP 0.0002957 0.43898 17.7019
68 4QYS PLR 0.01123 0.41059 17.7019
69 4D9C PMP 0.0002526 0.44259 18.0124
70 3L6C MLI 0.0001508 0.53305 38.5093
71 5IXJ THR 0.00004664 0.49905 38.8199
72 5B3A 0JO 0.000000000008653 0.76225 44.7205
Pocket No.: 2; Query (leader) PDB : 1D6S; Ligand: MET PLP; Similar sites found: 70
This union binding pocket(no: 2) in the query (biounit: 1d6s.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1HGX 5GP 0.002525 0.4533 1.5528
2 1PZM 5GP 0.008404 0.4269 1.5528
3 1U1J MET 0.005676 0.4408 1.86335
4 5GG9 8GM 0.007064 0.43039 1.86335
5 1JJ7 ADP 0.03094 0.40515 1.92308
6 4PX9 ADP 0.02289 0.40088 2.05479
7 3K0T BGC 0.01331 0.42098 2.0979
8 3QH2 3NM 0.03375 0.40012 2.26244
9 2D2F ADP 0.024 0.40566 2.4
10 1O5O U5P 0.00401 0.43372 2.71493
11 2Q89 6CS 0.02641 0.40162 2.72374
12 1ZN7 ADE 0.0009298 0.46953 2.77778
13 1ZN7 HSX 0.0009298 0.46953 2.77778
14 1ZN7 PRP 0.007175 0.40667 2.77778
15 3HNC TTP 0.01118 0.40485 2.79503
16 2JKY 5GP 0.00924 0.41236 2.8169
17 3LN9 FLC 0.003399 0.4695 2.8777
18 5GVR LMR 0.001468 0.47208 2.99145
19 2AWN ADP 0.0262 0.40509 3.10559
20 2CUN 3PG 0.0246 0.40148 3.10559
21 5OFW 9TW 0.0315 0.40392 3.13901
22 1P4A PCP 0.007416 0.40946 3.15789
23 5GWE GWM 0.02246 0.40521 3.41615
24 1G8S MET 0.03906 0.40044 3.47826
25 3MBI HSX 0.001917 0.45933 3.48432
26 3HJ1 UTP 0.006185 0.41669 3.72671
27 1UOU CMU 0.01633 0.40068 3.72671
28 1W8S FBP 0.006526 0.42354 3.80228
29 1Q8A HCS 0.01241 0.42511 4.03727
30 5GJC ATP 0.007169 0.42584 4.34783
31 5F8F SFG 0.01109 0.40501 4.34783
32 1M0U GSH 0.031 0.40402 4.41767
33 3ACC 5GP 0.00292 0.45011 4.41989
34 4PPF FLC 0.01072 0.4393 4.65839
35 3OZG SSI 0.009976 0.40713 4.8
36 2D0O ADP 0.01286 0.40558 4.8
37 1XTT U5P 0.008083 0.41134 5.09259
38 5FUI APY 0.01205 0.41944 5.30303
39 4P83 U5P 0.005985 0.42971 5.49451
40 2BES RES 0.01637 0.40427 5.81395
41 3RC3 ANP 0.0181 0.40998 5.90062
42 1DQN IMU 0.005017 0.43823 6.08696
43 1MZV AMP 0.001061 0.46671 6.21118
44 1QB7 ADE 0.002174 0.45138 6.21118
45 4IEE AGS 0.0226 0.40508 6.21118
46 2JBH 5GP 0.0004378 0.49169 6.22222
47 1G6H ADP 0.02188 0.41501 7.00389
48 4KCT FDP 0.01697 0.4035 7.14286
49 4JLS 3ZE 0.005097 0.44679 7.23684
50 2PZE ATP 0.0377 0.40128 7.42358
51 4D9M 0JO 0.000001473 0.54975 7.76398
52 3HQP FDP 0.01981 0.40399 7.76398
53 1V7C HEY 0.0000002636 0.5385 8.07453
54 2PS1 ORO 0.006207 0.43356 8.40708
55 4U00 ADP 0.0225 0.41423 8.60656
56 1VB3 KPA 0.01076 0.42608 8.69565
57 5TCI MLI 0.03944 0.40123 9.62733
58 1GG6 APL 0.005443 0.43501 9.92366
59 2BQP GLC 0.04175 0.40037 11.1111
60 4JGT PYR 0.01791 0.4127 11.1801
61 3BER AMP 0.02294 0.40083 12.8514
62 1J0D 5PA 0.0003687 0.42926 16.1491
63 2H88 TEO 0.01312 0.41709 17.4757
64 4QYS PLP SEP 0.0003131 0.44305 17.7019
65 4QYS PLR 0.009529 0.41561 17.7019
66 4D9C PMP 0.0002951 0.44453 18.0124
67 2WHX ADP 0.03389 0.40163 35.7143
68 3L6C MLI 0.0001948 0.52814 38.5093
69 5IXJ THR 0.0000585 0.49034 38.8199
70 5B3A 0JO 0.000000000002234 0.79029 44.7205
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