-->
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 269 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 237 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 TAR 1 1
2 TLA 1 1
3 SRT 1 1
4 RAT 0.588235 1
5 LGT 0.588235 1
6 GAE 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 with APoc: 115
This union binding pocket(no: 1) in the query (biounit: 5cdh.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1DKQ IHP 1.4881
2 1BQ4 BHC 2.03252
3 3OI7 OI7 2.05479
4 3LL4 2FP 2.05479
5 2VQD AP2 2.08333
6 5Y0Q APC 2.08333
7 5Y0N ATP 2.08333
8 1BZL GCG 2.08333
9 2GZ3 NAP 2.08333
10 1NE6 SP1 2.12014
11 3AKK ADP 2.15385
12 1A8R GTP 2.26244
13 5DNL 5DL 2.27273
14 1N0U SO1 2.38095
15 5YVT NAI 2.38095
16 4B7X NAP 2.38095
17 6EL3 NAP 2.38095
18 2AG5 NAD 2.43902
19 5V3Y 5V8 2.44755
20 5KBF CMP 2.65781
21 1YQZ FAD 2.67857
22 5UTQ OAN 2.67857
23 2ZEJ GDP 2.71739
24 2AQX ATP 2.76817
25 1XKQ NDP 2.85714
26 4E1O PLP PVH 2.9106
27 3LN0 52B 2.97619
28 5UCD NAP 2.97619
29 2WET TRP 2.97619
30 3S5Y DGJ 2.97619
31 2HHJ DG2 2.99625
32 2HHJ 3PG 2.99625
33 3MB5 SAM 3.13725
34 2JAP NDP 3.23887
35 2JAH NDP 3.23887
36 4NDO ATP 3.26087
37 4KQL 1SG 3.27381
38 5JJR SAH 3.27381
39 3DR4 G4M 3.27381
40 2PS1 PRP 3.53982
41 1PMO PLR 3.57143
42 2VHW NAI 3.57143
43 4I4Z 2NE 3.63636
44 4QLX KTC 3.65297
45 4QLX FMN 3.65297
46 3H7J PPY 3.7037
47 1W2D 4IP 3.77358
48 1W2D ADP 3.77358
49 3Q9L ATP 3.84615
50 3FDZ DG2 3.89105
51 3GP3 SEP 3.89105
52 4NBW NAD 3.89105
53 4XBA GMP 4
54 6ADI 9UO 4.05728
55 3OBK PBG 4.16667
56 4R8L ASP 4.16667
57 2CJF RP4 4.4586
58 5MW8 ATP 4.46429
59 4O1Z MXM 4.46429
60 3UDZ ADP 4.46429
61 5LUN OGA 4.46429
62 4QS9 BGC 4.46429
63 1W6U NAP 4.63576
64 3TN7 NJP 4.66926
65 1U1W 3HA 4.69799
66 3A4T SFG 4.74453
67 4FDU IHS 4.7619
68 2H3H BGC 4.7619
69 4QVX 3CQ 4.79042
70 1XHL NDP 5.05051
71 4R5Z SIN 5.05952
72 3ZLR X0B 5.06329
73 4IJ6 SEP 5.21327
74 4H4D 10E 5.26316
75 5FFF NAP 5.35714
76 2HIM ASN 5.35714
77 5HPZ 68G 5.58659
78 2RFI SAH 5.61404
79 4DEC UDP 5.65476
80 4DEC 3PG 5.65476
81 3KLL MAL 5.95238
82 4NBU NAI 6
83 5T0K SAM 6.04982
84 5TUZ 7L6 6.13027
85 5TUZ SAM 6.13027
86 4OIV XX9 6.19469
87 1RC0 KT5 6.2201
88 1T90 NAD 6.25
89 6FL8 TIY 6.38298
90 6FL8 ADP 6.38298
91 4WAS NAP 6.54762
92 3O8M GLC 6.84524
93 3O8M BGC 6.84524
94 5CUQ NSC 7.11611
95 4XWT U5P 7.14286
96 5GT9 NAP 7.22433
97 2WA2 SAM 7.97101
98 5MLR GRQ 8.03571
99 5MLR NAP 8.03571
100 5XNC MTA 8.63095
101 4V03 ADP 9.33852
102 3I54 CMP 10.0402
103 1NT4 G1P 10.4167
104 2HVW DDN 10.8696
105 1TIP F6P 12.0419
106 3PCJ INO 12.1849
107 2AE2 PTO 12.3077
108 6CI9 NAP 12.7413
109 4INI AMP 13.0769
110 4ARU TLA 13.0952
111 1WUR 8DG 15.9091
112 3N1S 5GP 15.9664
113 2BGM NAJ 16.5468
114 3K4Q IHS 20.5357
115 4JOB TLA 31.3131
Pocket No.: 2; Query (leader) PDB : 5CDH; Ligand: TLA; Similar sites found with APoc: 46
This union binding pocket(no: 2) in the query (biounit: 5cdh.bio3) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 4CE5 PDG 1.5015
2 5H41 IFM 1.78571
3 5H41 BGC GLC 1.78571
4 1VL8 NAP 2.24719
5 2DTX BMA 2.27273
6 1CX4 CMP 2.29508
7 1T9D FAD 2.67857
8 1NFQ NAI 2.69231
9 2YI0 YI0 3.05677
10 6B5G NAD 3.27381
11 1ZEM NAD 3.43511
12 1UU1 PMP HSA 3.57143
13 2BD0 NAP 3.68852
14 2EFE GNH 3.8674
15 4ZLA BES 3.86905
16 5RHN 8BR 4.34783
17 1T36 ORN 4.46429
18 1W73 NAP 4.63576
19 1W8D NAP 4.63576
20 5WA9 9ZD 4.65116
21 4I54 1C1 4.7619
22 3WMX NAD 4.7619
23 6CUZ FEV 4.7619
24 4G86 BNT 4.92958
25 4R5Z PMP 5.05952
26 1LBF 137 5.26316
27 5FFF 5XC 5.35714
28 5H5O PCG 5.42636
29 2Z6C FMN 5.42636
30 1CZA GLC 5.65476
31 4MXP DB4 5.79268
32 3W68 PBU 6.01504
33 5FEU NAP 6.18557
34 3A4V NAD 6.62461
35 3A4V PYR 6.62461
36 2VPQ ANP 6.84524
37 1N1D C2G 6.97674
38 1IY8 NAD 7.11611
39 3NT6 COA 7.14286
40 2A14 SAH 7.60456
41 6ESN BWE 7.86517
42 5VZ0 ADP 10.119
43 4YSX FAD 10.8974
44 2AE2 NAP 12.3077
45 4Z3X 4KX 12.5
46 4Z3X MTE 12.5
Pocket No.: 3; Query (leader) PDB : 5CDH; Ligand: TLA; Similar sites found with APoc: 9
This union binding pocket(no: 3) in the query (biounit: 5cdh.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 4RZ3 ADP 2.37288
2 2ZYJ PGU 4.7619
3 5J1J ANP 4.91228
4 4NVQ 2OD 5.96491
5 4NVQ SAH 5.96491
6 2QRD ADP 9.27835
7 4OAG ADP 9.85075
8 1NBU PH2 10.084
9 4U0W 16G 22.7642
Pocket No.: 4; Query (leader) PDB : 5CDH; Ligand: TLA; Similar sites found with APoc: 14
This union binding pocket(no: 4) in the query (biounit: 5cdh.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 3KCC CMP 1.92308
2 4ZCC FAD 2.08333
3 4IX4 ADP 2.08333
4 5WKC FAD 2.67857
5 4CL6 7SB 2.92398
6 3GCZ SAM 3.5461
7 5C8W PCG 4.1958
8 3R35 4CO 4.63576
9 1H2B OCA 4.7619
10 1FWM CB3 4.92424
11 1NPD NAD 6.25
12 6FWH 5LD 9.13706
13 3GGU 017 13.1313
14 1IDA 0PO 16.1616
Pocket No.: 5; Query (leader) PDB : 5CDH; Ligand: TLA; Similar sites found with APoc: 4
This union binding pocket(no: 5) in the query (biounit: 5cdh.bio4) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 1NJJ GET 2.67857
2 5X7Q GLC GLC GLC BGC 3.86905
3 1WY7 SAH 5.31401
4 5WP4 SAH 5.35714
Pocket No.: 6; Query (leader) PDB : 5CDH; Ligand: TLA; Similar sites found with APoc: 21
This union binding pocket(no: 6) in the query (biounit: 5cdh.bio4) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 1JCM 137 1.9305
2 4G5H UD7 2.08333
3 4G5H NAP 2.08333
4 4U03 GTP 2.08333
5 5KOR GDP 2.67857
6 1XG5 NAP 2.86738
7 3EVG SAH 2.90909
8 1YBH FAD 3.27381
9 2W1A TSA 3.57143
10 4XBA 5GP 4
11 3ELW SAM 4
12 1UPF URF 4.01786
13 2F1K NAP 4.46429
14 3EVF GTA 4.69314
15 3EVF SAH 4.69314
16 2RHW C0E 5.30035
17 3SJU NDP 5.37634
18 1AE1 NAP 5.49451
19 3UMV FAD 5.65476
20 5KSZ GCP 6.84524
21 6F90 MVL 9.52381
Pocket No.: 7; Query (leader) PDB : 5CDH; Ligand: TLA; Similar sites found with APoc: 8
This union binding pocket(no: 7) in the query (biounit: 5cdh.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 5IKR ID8 2.97619
2 2BMB PMM 4.16667
3 3KV8 FAH 4.31655
4 1YC5 NCA 4.47154
5 3OCP CMP 6.47482
6 5NI5 8YB 7.29167
7 2V6G NAP 7.44048
8 1VLH PNS 14.4509
Pocket No.: 8; Query (leader) PDB : 5CDH; Ligand: TLA; Similar sites found with APoc: 5
This union binding pocket(no: 8) in the query (biounit: 5cdh.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 4QYS PLP SEP 2.67857
2 2WKQ GTP 2.71084
3 5YJI 8WO 5.6338
4 5YJI SAH 5.6338
5 4WPF 3SN 7.95455
APoc FAQ
Feedback