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Receptor
PDB id Resolution Class Description Source Keywords
4AP9 1.78 Å EC: 3.1.3.3 CRYSTAL STRUCTURE OF PHOSPHOSERINE PHOSPHATASE FROM T.ONNURI COMPLEX WITH NDSB-201 THERMOCOCCUS ONNURINEUS HYDROLASE HALOACID DEHALOGENASE SUPERFAMILY NDSB
Ref.: IDENTIFICATION OF A NOVEL LIGAND BINDING SITE IN PHOSPHOSERINE PHOSPHATASE FROM THE HYPERTHERMOPHILI ARCHAEON THERMOCOCCUS ONNURINEUS. PROTEINS V. 81 819 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PS A:201;
A:202;
B:202;
C:201;
C:202;
D:202;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
201.243 C8 H11 N O3 S c1cc[...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AP9 1.78 Å EC: 3.1.3.3 CRYSTAL STRUCTURE OF PHOSPHOSERINE PHOSPHATASE FROM T.ONNURI COMPLEX WITH NDSB-201 THERMOCOCCUS ONNURINEUS HYDROLASE HALOACID DEHALOGENASE SUPERFAMILY NDSB
Ref.: IDENTIFICATION OF A NOVEL LIGAND BINDING SITE IN PHOSPHOSERINE PHOSPHATASE FROM THE HYPERTHERMOPHILI ARCHAEON THERMOCOCCUS ONNURINEUS. PROTEINS V. 81 819 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4AP9 - 1PS C8 H11 N O3 S c1cc[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 4 families.
1 4AP9 - 1PS C8 H11 N O3 S c1cc[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 4 families.
1 4AP9 - 1PS C8 H11 N O3 S c1cc[n+](c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1PS; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1PS 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: 27
This union binding pocket(no: 1) in the query (biounit: 4ap9.bio2) has 4 residues
No: Leader PDB Ligand Sequence Similarity
1 3VPH OXM 1.99005
2 3VPH NAD 1.99005
3 3WH1 NAG NAG NAG NAG 2.48756
4 2BVN ENX 3.48259
5 5EVY SAL 3.48259
6 1TB4 PEJ 3.48259
7 2D5Z L35 3.5461
8 3MPI GRA 3.9801
9 3MPI FAD 3.9801
10 4R5M 4NO 3.9801
11 4R5M NAP 3.9801
12 5JCM FAD 3.9801
13 5JCM NAD 3.9801
14 3E4O SIN 4.97512
15 3QJ4 FAD 5.47264
16 2A92 NAI 5.97015
17 2CUL FAD 6.46552
18 3KO0 TFP 6.93069
19 3BY9 SIN 6.96517
20 3D9F FAD 7.46269
21 3CTL S6P 7.46269
22 2C0U FAD NBT 7.46269
23 4J36 FAD 7.9602
24 4J36 1HR 7.9602
25 3EYA FAD 7.9602
26 5LXT GDP 18.9055
27 5LXT 7AK 18.9055
Pocket No.: 2; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4ap9.bio2) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4ap9.bio2) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4ap9.bio2) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: 60
This union binding pocket(no: 5) in the query (biounit: 4ap9.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 5BSH PRO 1.49254
2 1BAI 0Q4 2.41935
3 3GYQ SAM 2.48756
4 3DCJ THH 2.48756
5 2HSA FMN 2.48756
6 2BFR ADP 2.60417
7 1RDS GPC 2.85714
8 2FV5 541 2.98507
9 1GY8 NAD 2.98507
10 1O5O U5P 3.48259
11 1Y7P RIP 3.9801
12 3HWW AKG 3.9801
13 1ND4 KAN 3.9801
14 5O96 SAM 3.9801
15 6A0S HSE 4.47761
16 6A0S NDP 4.47761
17 3O3R NAP 4.47761
18 1FRB ZST 4.47761
19 4LXQ FON 4.47761
20 4LXQ TYD 4.47761
21 3UZO GLU 4.47761
22 4YJ1 ADP 4.97512
23 3SSO SAH 4.97512
24 4R2M ANP 5.06329
25 4K81 GTP 5.84795
26 1RM8 BAT 5.91716
27 2J59 GTP 5.95238
28 1NAA ABL 5.97015
29 1NAA 6FA 5.97015
30 5WS9 AMP 5.97015
31 5VYR B62 6.46766
32 5VYR GMP 6.46766
33 1H0H 2MD 6.46766
34 3HQ9 OXL 7.46269
35 2FAV APR 7.77778
36 2CJA ATP 7.9602
37 1MUU SUC 7.9602
38 2BGS NDP 8.45771
39 4LHW GNP 8.62069
40 5EB4 FAD 9.45274
41 2CE7 ADP 9.45274
42 5X9D 80F 9.95025
43 5DUS APR 10.7143
44 3GDN HBX 10.9453
45 2WK9 PLP 12.4378
46 1GP2 GDP 12.6761
47 1V7C HEY 12.9353
48 1REO FAD 13.4328
49 5ODQ FAD 13.587
50 2IID PHE 13.9303
51 2IID FAD 13.9303
52 5TS5 FAD 13.9303
53 4X3H ARG ILE PRO SER TYR ARG TYR ARG TYR 15.1899
54 4D3S BOG 15.4229
55 1PI5 SM2 15.9204
56 3CTY FAD 17.9104
57 1UPF URF 17.9104
58 3IQE F42 17.9104
59 1Z0S ATP 20.398
60 4R57 ACO 27.8409
Pocket No.: 6; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4ap9.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4ap9.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4ap9.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: 21
This union binding pocket(no: 9) in the query (biounit: 4ap9.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2B3D FAD 1.99005
2 5AHW CMP 2.04082
3 3OA2 NAD 3.48259
4 4UIN QI9 3.48259
5 2YYE APC 3.9801
6 3FUU ADN 3.9801
7 3FV1 DYH 3.9801
8 1ORR NAD 4.97512
9 2X24 X24 4.97512
10 5HMY LNY 5.47264
11 1GSA GSH 5.47264
12 4B2G V1N 5.47264
13 5CZY SAM 5.97015
14 5U3F 7TS 5.97015
15 4L2H AR6 AR6 6.46766
16 2YYJ 4HP 7.46269
17 2J8R MSL 8.13953
18 3AR5 TM1 9.95025
19 1XKD NAP 9.95025
20 1XTT U5P 12.9353
21 2D4V NAD 17.9104
Pocket No.: 10; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4ap9.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 4ap9.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 4ap9.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: 3
This union binding pocket(no: 13) in the query (biounit: 4ap9.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
1 4GXQ ATP 3.9801
2 2YYJ FAD 7.46269
3 2YVJ NAI 12.4378
Pocket No.: 14; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 4ap9.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 4ap9.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 4ap9.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 17; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: 4
This union binding pocket(no: 17) in the query (biounit: 4ap9.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 4EU7 COA 3.48259
2 4EU7 CIT 3.48259
3 4B2D FBP 4.97512
4 3GDN FAD 10.9453
Pocket No.: 18; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 18) in the query (biounit: 4ap9.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 19; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 19) in the query (biounit: 4ap9.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 20; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 20) in the query (biounit: 4ap9.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 21; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: 5
This union binding pocket(no: 21) in the query (biounit: 4ap9.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3WXM GTP 3.48259
2 1PG4 COA 3.9801
3 1PG4 PRX 3.9801
4 1O3Y GTP 4.81928
5 4BFW ZVW 4.97512
Pocket No.: 22; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 22) in the query (biounit: 4ap9.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 23; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 23) in the query (biounit: 4ap9.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 24; Query (leader) PDB : 4AP9; Ligand: 1PS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 24) in the query (biounit: 4ap9.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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