-->
Receptor
PDB id Resolution Class Description Source Keywords
2PAR 2.1 Å EC: 3.1.3.5 CRYSTAL STRUCTURE OF THE 5'-DEOXYNUCLEOTIDASE YFBR MUTANT E7 COMPLEXED WITH CO(2+) AND TMP ESCHERICHIA COLI NUCLEOTIDASE 5-prime -DEOXYNUCLEOTIDASE YFBR HD DOMAIN PHOSPHOHHYDROLASE
Ref.: STRUCTURAL INSIGHT INTO THE MECHANISM OF SUBSTRATE SPECIFICITY AND CATALYTIC ACTIVITY OF AN HD-DOMAIN PHOSPHOHYDROLASE: THE 5'-DEOXYRIBONUCLEOTIDASE YFBR ESCHERICHIA COLI. J.MOL.BIOL. V. 378 215 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO A:201;
B:201;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.933 Co [Co+2...
PEG A:401;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
TMP A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
322.208 C10 H15 N2 O8 P CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PAR 2.1 Å EC: 3.1.3.5 CRYSTAL STRUCTURE OF THE 5'-DEOXYNUCLEOTIDASE YFBR MUTANT E7 COMPLEXED WITH CO(2+) AND TMP ESCHERICHIA COLI NUCLEOTIDASE 5-prime -DEOXYNUCLEOTIDASE YFBR HD DOMAIN PHOSPHOHHYDROLASE
Ref.: STRUCTURAL INSIGHT INTO THE MECHANISM OF SUBSTRATE SPECIFICITY AND CATALYTIC ACTIVITY OF AN HD-DOMAIN PHOSPHOHYDROLASE: THE 5'-DEOXYRIBONUCLEOTIDASE YFBR ESCHERICHIA COLI. J.MOL.BIOL. V. 378 215 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2PAU - D5M C10 H14 N5 O6 P c1nc(c2c(n....
2 2PAR - TMP C10 H15 N2 O8 P CC1=CN(C(=....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2PAU - D5M C10 H14 N5 O6 P c1nc(c2c(n....
2 2PAR - TMP C10 H15 N2 O8 P CC1=CN(C(=....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2PAU - D5M C10 H14 N5 O6 P c1nc(c2c(n....
2 2PAR - TMP C10 H15 N2 O8 P CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TMP; Similar ligands found: 90
No: Ligand ECFP6 Tc MDL keys Tc
1 TMP 1 1
2 TYD 0.80597 0.985714
3 TTP 0.760563 0.985714
4 UFP 0.716418 0.917808
5 TBD 0.708333 0.945205
6 BRU 0.705882 0.917808
7 5HU 0.705882 0.957747
8 5IU 0.695652 0.917808
9 THM 0.693548 0.859155
10 LLT 0.693548 0.859155
11 FDM 0.671429 0.931507
12 NYM 0.671429 0.971831
13 THP 0.661972 0.985507
14 TLO 0.654321 0.931507
15 0DN 0.646154 0.84507
16 ATM 0.64 0.906667
17 BVP 0.64 0.957747
18 DAU 0.635294 0.918919
19 DT DT DT 0.634146 0.930556
20 18T 0.623529 0.918919
21 TDX 0.623529 0.931507
22 TRH 0.623529 0.918919
23 3R2 0.623529 0.906667
24 1JB 0.623529 0.918919
25 3YN 0.609195 0.918919
26 T3F 0.609195 0.894737
27 T3Q 0.609195 0.894737
28 DWN 0.609195 0.894737
29 0N2 0.602273 0.883117
30 T46 0.602273 0.918919
31 T3P 0.6 0.957143
32 DT DT DT DT DT 0.597701 0.958333
33 MMF 0.595506 0.894737
34 0FX 0.595506 0.894737
35 AKM 0.593407 0.873418
36 DT DT PST 0.58427 0.881579
37 DU 0.583333 0.956522
38 UMP 0.583333 0.956522
39 QDM 0.582418 0.883117
40 1YF 0.576087 0.906667
41 JHZ 0.576087 0.871795
42 FNF 0.576087 0.906667
43 TXS 0.575342 0.8
44 4TG 0.569892 0.906667
45 T3S 0.56 0.8
46 2DT 0.555556 0.971429
47 ATY 0.548781 0.931507
48 DDN 0.547945 0.956522
49 AZD 0.535714 0.894737
50 FUH 0.53 0.894737
51 QUH 0.53 0.894737
52 T5A 0.524272 0.829268
53 DT ME6 DT 0.509804 0.881579
54 DC 0.506494 0.890411
55 DCM 0.506494 0.890411
56 AZZ 0.5 0.789474
57 4TA 0.495327 0.817073
58 ABT 0.483516 0.871795
59 QBT 0.480519 0.915493
60 WMJ 0.477778 0.75
61 ADS THS THS THS 0.477477 0.767442
62 7SG 0.474138 0.851852
63 TQP 0.474138 0.851852
64 T4K 0.470085 0.841463
65 T5K 0.470085 0.841463
66 DUD 0.469136 0.942857
67 UMC 0.467532 0.901408
68 D3T 0.464286 0.957747
69 TPE 0.463158 0.881579
70 D4M 0.461538 0.927536
71 ID2 0.452055 0.786667
72 UC5 0.451219 0.929577
73 DUT 0.447059 0.942857
74 DUP 0.44186 0.916667
75 DUN 0.440476 0.916667
76 DT MA7 DT 0.42623 0.807229
77 8OG 0.425287 0.82716
78 BVD 0.423077 0.821918
79 74W 0.42 0.72093
80 74X 0.42 0.72093
81 5FU 0.4125 0.84
82 D4D 0.411765 0.914286
83 PAX 0.408333 0.839506
84 YYY 0.406977 0.878378
85 DA DT DA DA 0.404959 0.82716
86 BTD 0.404762 0.759494
87 DPB 0.404494 0.890411
88 5BU 0.402439 0.84
89 DUS 0.4 0.820513
90 3DT 0.4 0.821918
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PAR; Ligand: TMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2par.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2PAR; Ligand: TMP; 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: 2par.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2PAR; Ligand: TMP; 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: 2par.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2PAR; Ligand: TMP; Similar sites found with APoc: 52
This union binding pocket(no: 4) in the query (biounit: 2par.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5KK4 44E None
2 1UPR 4IP None
3 6GWR FEW 1.49254
4 2Z49 AMG 1.99005
5 2ORV 4TA 1.99005
6 4U60 SIA GAL NGA 1.99005
7 2Z48 NGA 1.99005
8 1HDG NAD 1.99005
9 1W4R TTP 2.05128
10 4TM3 FAD 2.48756
11 3MJY IJZ 2.48756
12 3MJY FMN 2.48756
13 1Q9I TEO 2.98507
14 1Q9I FAD 2.98507
15 4JSR 1NQ 2.98507
16 6HOY TSN 3.48259
17 6HOY AR6 3.48259
18 3FSY SCA 3.91566
19 5HIP 61O 3.9801
20 3UG4 AHR 3.9801
21 1S7G APR 3.9801
22 1S7G NAD 3.9801
23 5TZJ UD1 3.9801
24 4Z24 FAD 4.47761
25 1XF1 CIT 4.47761
26 4JNA FAD 4.47761
27 1CER NAD 4.97512
28 4NTD FAD 5.29412
29 3RIY NAD 5.47264
30 6EQS BV8 5.47264
31 5UR1 YY9 5.47264
32 5UI2 SUC 5.47264
33 2XOC ADP 5.97015
34 3BP1 GUN 5.97015
35 4IF4 BEF 6.46766
36 3L4S NAD 6.46766
37 3L4S 3PG 6.46766
38 4WOP CTP 6.96517
39 4UXH T5A 7.6087
40 1SQL GUN 8.21918
41 5XFV FMN 8.95522
42 3KLL MAL 10.9453
43 1OVD ORO 11.9403
44 1OVD FMN 11.9403
45 3QV1 NAD 12.9353
46 1NNU TCT 13.3333
47 1NNU NAD 13.3333
48 3B20 NAD 13.4328
49 4S1B 2BA 17.9104
50 1GS5 NLG 20.8955
51 1GS5 ANP 20.8955
52 5TK8 7D5 46.9072
Pocket No.: 5; Query (leader) PDB : 2PAR; Ligand: TMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2par.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2PAR; Ligand: TMP; 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: 2par.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2PAR; Ligand: TMP; Similar sites found with APoc: 7
This union binding pocket(no: 7) in the query (biounit: 2par.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5OCQ CIT 5.47264
2 5YW5 ADE 7.26257
3 1H6H PIB 7.69231
4 2Y8L AMP 9.45274
5 2Y8L ADP 9.45274
6 5IE3 OXD 11.9403
7 5IE3 AMP 11.9403
Pocket No.: 8; Query (leader) PDB : 2PAR; Ligand: TMP; 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: 2par.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback