Receptor
PDB id Resolution Class Description Source Keywords
3DP8 2.5 Å EC: 3.6.3.24 STRUCTURAL CHARACTERIZATION OF A PUTATIVE ENDOGENOUS METAL C THE PERIPLASMIC NICKEL TRANSPORTER NIKA (NICKEL BUTANE-1,2,T RICARBOXYLATE FORM) ESCHERICHIA COLI NICKEL NICKELLOPHORE BUTANE-1 2 4-TRICARBOXYLATE TRANSPMETAL TRANSPORT
Ref.: STRUCTURAL CHARACTERIZATION OF A PUTATIVE ENDOGENOU CHELATOR IN THE PERIPLASMIC NICKEL TRANSPORTER NIKA BIOCHEMISTRY V. 47 9937 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:504;
A:505;
A:506;
A:507;
B:504;
B:505;
B:506;
B:507;
C:504;
C:505;
C:506;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
CL A:509;
A:510;
B:508;
B:509;
B:510;
C:507;
C:508;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
GOL A:512;
A:513;
A:514;
A:515;
B:512;
B:513;
B:514;
B:515;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
HCT A:511;
B:511;
C:509;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
190.151 C7 H10 O6 C(CC(...
NI A:503;
B:503;
C:503;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
58.693 Ni [Ni+2...
SO4 A:508;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ZLQ 1.8 Å EC: 3.6.3.24 CRYSTALLOGRAPHIC AND SPECTROSCOPIC EVIDENCE FOR HIGH AFFINIT OF FE EDTA (H2O)- TO THE PERIPLASMIC NICKEL TRANSPORTER NIK ESCHERICHIA COLI NICKEL EDTA TRANSPORT BACTERIA HYDROLASE
Ref.: CRYSTALLOGRAPHIC AND SPECTROSCOPIC EVIDENCE FOR HIG AFFINITY BINDING OF FEEDTA(H(2)O)(-) TO THE PERIPLA NICKEL TRANSPORTER NIKA J.AM.CHEM.SOC. V. 127 10075 2005
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1ZLQ - EDT C10 H16 N2 O8 C(CN(CC(=O....
2 3DP8 - HCT C7 H10 O6 C(CC(=O)O)....
3 7A0C - QTT C23 H32 N4 O2 Cc1cccc(n1....
4 4I8C - HIS C6 H10 N3 O2 c1c([nH+]c....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1ZLQ - EDT C10 H16 N2 O8 C(CN(CC(=O....
2 3DP8 - HCT C7 H10 O6 C(CC(=O)O)....
3 7A0C - QTT C23 H32 N4 O2 Cc1cccc(n1....
4 4I8C - HIS C6 H10 N3 O2 c1c([nH+]c....
5 4OES - EDT C10 H16 N2 O8 C(CN(CC(=O....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 1ZLQ - EDT C10 H16 N2 O8 C(CN(CC(=O....
2 3DP8 - HCT C7 H10 O6 C(CC(=O)O)....
3 7A0C - QTT C23 H32 N4 O2 Cc1cccc(n1....
4 4I8C - HIS C6 H10 N3 O2 c1c([nH+]c....
5 5YHG Kd = 952.3 nM 8UX C13 H20 N4 O6 C[C@@H](C(....
6 5YHE Kd = 203.3 nM 8UX C13 H20 N4 O6 C[C@@H](C(....
7 5YH8 Kd = 167.8 nM 8UX C13 H20 N4 O6 C[C@@H](C(....
8 4OES - EDT C10 H16 N2 O8 C(CN(CC(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HCT; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 HCT 1 1
2 TRC 0.518519 0.833333
3 PRU 0.425 0.772727
4 PAY 0.425 0.772727
5 2HG 0.40625 0.8
6 S2G 0.40625 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: HCT; Similar ligands found: 69
No: Ligand Similarity coefficient
1 NLG 0.9819
2 NLQ 0.9542
3 ICT 0.9450
4 HCA 0.9409
5 7QD 0.9343
6 AOR 0.9306
7 CIT 0.9298
8 NQM 0.9262
9 NIG 0.9215
10 G88 0.9178
11 FLC 0.9176
12 NCD 0.9155
13 EKN 0.9135
14 G01 0.9108
15 RSM 0.9045
16 BRR 0.9021
17 MZM 0.9010
18 AQK 0.8996
19 AVO 0.8995
20 CDT 0.8992
21 NAG 0.8989
22 GLY LEU 0.8970
23 ALA LEU 0.8961
24 AME 0.8952
25 HJ7 0.8929
26 GLY ASP 0.8906
27 23N 0.8903
28 NFQ 0.8895
29 ALA DGL 0.8862
30 XQB 0.8861
31 DG2 0.8847
32 TNG 0.8832
33 DZA 0.8829
34 PCV 0.8818
35 P4B 0.8794
36 5DL 0.8791
37 5UK 0.8788
38 ALA GLN 0.8766
39 0FA 0.8761
40 7UC 0.8752
41 5TO 0.8743
42 IPE 0.8743
43 ALA ZGL 0.8736
44 PJL 0.8720
45 A5P 0.8717
46 DY8 0.8709
47 AOZ 0.8698
48 0CG 0.8692
49 NTC 0.8685
50 P23 0.8662
51 M72 0.8658
52 AQQ 0.8650
53 2ED 0.8647
54 3XR 0.8643
55 S7G 0.8642
56 AN0 0.8640
57 VPR 0.8633
58 3MF 0.8623
59 64Z 0.8618
60 7A3 0.8616
61 2OR 0.8613
62 5RP 0.8608
63 M75 0.8601
64 RES 0.8599
65 8WQ 0.8578
66 NBB 0.8575
67 NGA 0.8564
68 SDD 0.8537
69 DED 0.8526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ZLQ; Ligand: EDT; 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: 1zlq.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1ZLQ; Ligand: EDT; 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: 1zlq.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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