Receptor
PDB id Resolution Class Description Source Keywords
5CDH 2 Å EC: 2.-.-.- STRUCTURE OF LEGIONELLA PNEUMOPHILA HISTIDINE ACID PHOSPHATA COMPLEXED WITH L(+)-TARTRATE LEGIONELLA PNEUMOPHILA HISTIDINE ACID PHOSPHATASE HYDROLASE HYDROLASE-HYDROLASE ICOMPLEX
Ref.: CRYSTAL STRUCTURE AND TARTRATE INHIBITION OF LEGION PNEUMOPHILA HISTIDINE ACID PHOSPHATASE. ARCH.BIOCHEM.BIOPHYS. V. 585 32 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TLA A:401;
H:401;
G:401;
D:401;
B:401;
C:401;
F:401;
E:401;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
Ki = 4.3 uM
150.087 C4 H6 O6 [C@@H...
1PE A:402;
B:402;
F:402;
A:405;
E:404;
E:403;
A:403;
E:402;
H:402;
D:402;
A:404;
C:402;
B:403;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
238.278 C10 H22 O6 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5CDH 2 Å EC: 2.-.-.- STRUCTURE OF LEGIONELLA PNEUMOPHILA HISTIDINE ACID PHOSPHATA COMPLEXED WITH L(+)-TARTRATE LEGIONELLA PNEUMOPHILA HISTIDINE ACID PHOSPHATASE HYDROLASE HYDROLASE-HYDROLASE ICOMPLEX
Ref.: CRYSTAL STRUCTURE AND TARTRATE INHIBITION OF LEGION PNEUMOPHILA HISTIDINE ACID PHOSPHATASE. ARCH.BIOCHEM.BIOPHYS. V. 585 32 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 5CDH Ki = 4.3 uM TLA C4 H6 O6 [C@@H]([C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 5CDH Ki = 4.3 uM TLA C4 H6 O6 [C@@H]([C@....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5CDH Ki = 4.3 uM TLA C4 H6 O6 [C@@H]([C@....
2 3IT1 Ki = 0.2 mM TLA C4 H6 O6 [C@@H]([C@....
3 3IT3 - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TLA; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 SRT 1 1
2 TLA 1 1
3 TAR 1 1
4 RAT 0.588235 1
5 GAE 0.588235 1
6 LGT 0.588235 1
7 LAC 0.5 0.611111
8 2OP 0.5 0.611111
9 IPM 0.47619 0.8
10 LFC 0.434783 0.777778
11 ICT 0.416667 0.727273
12 DXX 0.411765 0.777778
13 MAK 0.4 0.941176
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5CDH; Ligand: TLA; Similar sites found: 50
This union binding pocket(no: 1) in the query (biounit: 5cdh.bio3) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1DKQ IHP 0.0000001445 0.50393 1.4881
2 3OI7 OI7 0.00001648 0.55391 2.05479
3 3LL4 2FP 0.000549 0.48224 2.05479
4 1N0U SO1 0.006118 0.42739 2.38095
5 4B7X NAP 0.02222 0.40599 2.38095
6 2AG5 NAD 0.02157 0.40717 2.43902
7 5V3Y 5V8 0.004284 0.4094 2.44755
8 2ZEJ GDP 0.02545 0.41592 2.71739
9 4E1O PLP PVH 0.01554 0.40708 2.9106
10 2WET TRP 0.01915 0.40251 2.97619
11 3S5Y DGJ 0.01534 0.40024 2.97619
12 2HHJ DG2 0.001921 0.46689 2.99625
13 2HHJ 3PG 0.00205 0.46437 2.99625
14 5W2I ADP 0.004576 0.43808 3.11284
15 5W2I I3P 0.004576 0.43808 3.11284
16 1PMO PLR 0.006628 0.42546 3.57143
17 2VHW NAI 0.04896 0.40145 3.57143
18 4QLX FMN 0.02351 0.41536 3.65297
19 3FDZ DG2 0.00001023 0.57888 3.89105
20 3GP3 SEP 0.01602 0.40991 3.89105
21 4NBW NAD 0.01953 0.40533 3.89105
22 4XBA GMP 0.001064 0.46005 4
23 2CJF RP4 0.017 0.40263 4.4586
24 5MW8 ATP 0.005735 0.43251 4.46429
25 3UDZ ADP 0.008892 0.40582 4.46429
26 5LUN OGA 0.00906 0.40536 4.46429
27 4QS9 BGC 0.02919 0.40077 4.46429
28 4FDU IHS 0.000000008561 0.54051 4.7619
29 4IJ6 SEP 0.00265 0.43156 5.21327
30 2RFI SAH 0.009097 0.41689 5.61404
31 3KLL MAL 0.02799 0.41828 5.95238
32 4NBU NAI 0.02042 0.40871 6
33 5T0K SAM 0.01574 0.40828 6.04982
34 4OIV XX9 0.007787 0.42101 6.19469
35 1RC0 KT5 0.01171 0.40372 6.2201
36 1T90 NAD 0.01043 0.43399 6.25
37 4WAS NAP 0.02612 0.42006 6.54762
38 5CUQ NSC 0.02489 0.40562 7.11611
39 5GT9 NAP 0.02067 0.405 7.22433
40 2NYR SVR 0.005348 0.47909 7.74908
41 2WA2 SAM 0.01709 0.41339 7.97101
42 4V03 ADP 0.01995 0.40219 9.33852
43 3I54 CMP 0.01363 0.40738 10.0402
44 1NT4 G1P 0.00000000231 0.77594 10.4167
45 1TIP F6P 0.001736 0.46755 12.0419
46 4INI AMP 0.001889 0.42783 13.0769
47 4ARU TLA 0.000000001953 0.56144 13.0952
48 3N1S 5GP 0.006269 0.42942 15.9664
49 3K4Q IHS 0.00000002008 0.71728 20.5357
50 4JOB TLA 0.00000005815 0.63581 31.3131
Pocket No.: 2; Query (leader) PDB : 5CDH; Ligand: TLA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5cdh.bio3) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5CDH; Ligand: TLA; Similar sites found: 12
This union binding pocket(no: 3) in the query (biounit: 5cdh.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RZ3 ADP 0.02381 0.40011 2.37288
2 5KBF CMP 0.01195 0.40633 2.65781
3 5BYZ 4WE 0.04487 0.40084 3.86905
4 1U1W 3HA 0.006604 0.42013 4.69799
5 2ZYJ PGU 0.02605 0.40259 4.7619
6 3ZLR X0B 0.02584 0.41526 5.06329
7 5TUZ 7L6 0.0191 0.42827 6.13027
8 5TUZ SAM 0.0191 0.42827 6.13027
9 3NT6 COA 0.03897 0.40264 7.14286
10 2QRD ADP 0.02597 0.40662 9.27835
11 4OAG ADP 0.02123 0.40371 9.85075
12 1NBU PH2 0.005088 0.40114 10.084
Pocket No.: 4; Query (leader) PDB : 5CDH; Ligand: TLA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5cdh.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5CDH; Ligand: TLA; Similar sites found: 27
This union binding pocket(no: 5) in the query (biounit: 5cdh.bio4) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3MGB GHP 3MY 3FG GHP GHP OMY 3FG 0.002787 0.42681 1.5674
2 5H41 IFM 0.01168 0.40479 1.78571
3 5H41 BGC GLC 0.02372 0.40479 1.78571
4 3PC3 P1T 0.0424 0.41182 2.08333
5 1CX4 CMP 0.005042 0.4227 2.29508
6 1NJJ GET 0.02605 0.40248 2.67857
7 1NFQ NAI 0.01134 0.43056 2.69231
8 3DR4 G4M 0.0364 0.40908 3.27381
9 1UU1 PMP HSA 0.03339 0.40506 3.57143
10 2BD0 NAP 0.03448 0.40651 3.68852
11 2EFE GNH 0.04364 0.40208 3.8674
12 5X7Q GLC GLC GLC BGC 0.02222 0.40221 3.86905
13 5C8W PCG 0.007352 0.40761 4.1958
14 1T36 ORN 0.01293 0.40628 4.46429
15 1W6U NAP 0.02442 0.41753 4.63576
16 1W8D NAP 0.03105 0.40684 4.63576
17 5I2E 67D 0.005007 0.43228 4.65116
18 4I54 1C1 0.003947 0.43032 4.7619
19 1WY7 SAH 0.02099 0.40005 5.31401
20 3W68 PBU 0.01666 0.41532 6.01504
21 1IY8 NAD 0.0308 0.40024 7.11611
22 2A14 SAH 0.02714 0.4017 7.60456
23 2AE2 NAP 0.02276 0.41606 12.3077
24 2AE2 PTO 0.02276 0.41606 12.3077
25 4Z3X 4KX 0.04504 0.43174 12.5
26 4Z3X MTE 0.04327 0.43174 12.5
27 3GGU 017 0.04772 0.4026 13.1313
Pocket No.: 6; Query (leader) PDB : 5CDH; Ligand: TLA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5cdh.bio4) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5CDH; Ligand: TLA; Similar sites found: 8
This union binding pocket(no: 7) in the query (biounit: 5cdh.bio2) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4KCF FMN 0.04703 0.40371 2.97619
2 2W62 BGC BGC BGC BGC BGC 0.03977 0.40042 3.27381
3 1ZEM NAD 0.02379 0.40046 3.43511
4 4R8L ASP 0.003539 0.42492 4.16667
5 1YC5 NCA 0.01911 0.40107 4.47154
6 1AE1 NAP 0.04209 0.40184 5.49451
7 4MXP DB4 0.02804 0.40289 5.79268
8 2V6G NAP 0.01895 0.40302 7.44048
Pocket No.: 8; Query (leader) PDB : 5CDH; Ligand: TLA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 5cdh.bio2) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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