Receptor
PDB id Resolution Class Description Source Keywords
4zur 1.13 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF ACETYLPOLYAMINE AMIDOHYDROLASE FROM MYC RAMOSA IN COMPLEX WITH A HYDROXAMATE INHIBITOR MYCOPLANA RAMOSA ACETYLPOLYAMINE AMIDOHYDROLASE ARGINASE FOLD ENZYME-INHIBICOMPLEX POLYAMINE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: DESIGN, SYNTHESIS, AND EVALUATION OF POLYAMINE DEAC INHIBITORS, AND HIGH-RESOLUTION CRYSTAL STRUCTURES COMPLEXES WITH ACETYLPOLYAMINE AMIDOHYDROLASE. BIOCHEMISTRY V. 54 4692 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K B:402;
A:402;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
39.098 K [K+]
GOL B:406;
B:405;
A:405;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
ZN A:401;
B:401;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
7XA A:404;
B:404;
 Valid;
Valid;
 none;
none;
 ic50 = 0.068 uM
160.214 C7 H16 N2 O2 C(CCC...
NH4 B:403;
A:403;
 Invalid;
Invalid;
 none;
none;
 submit data
18.038 H4 N [NH4+...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZUR 1.13 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF ACETYLPOLYAMINE AMIDOHYDROLASE FROM MYC RAMOSA IN COMPLEX WITH A HYDROXAMATE INHIBITOR MYCOPLANA RAMOSA ACETYLPOLYAMINE AMIDOHYDROLASE ARGINASE FOLD ENZYME-INHIBICOMPLEX POLYAMINE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: DESIGN, SYNTHESIS, AND EVALUATION OF POLYAMINE DEAC INHIBITORS, AND HIGH-RESOLUTION CRYSTAL STRUCTURES COMPLEXES WITH ACETYLPOLYAMINE AMIDOHYDROLASE. BIOCHEMISTRY V. 54 4692 2015
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 3Q9C - Q9C C9 H21 N3 O CC(=O)NCCC....
2 4ZUN ic50 = 26 uM SS9 C8 H20 N2 S C(CCNCCCN)....
3 4ZUM - FKS C10 H21 F3 N2 O2 C(CCC(C(F)....
4 3Q9B - B3N C16 H25 N3 O3 CN(C)c1ccc....
5 4ZUQ ic50 = 0.13 uM 6XA C6 H14 N2 O2 C(CCC(=O)N....
6 4ZUP ic50 = 0.17 uM 5XA C5 H12 N2 O2 C(CCN)CC(=....
7 3Q9E - SP5 C12 H28 N4 O CC(=O)NCCC....
8 4ZUO ic50 = 0.39 uM XS6 C9 H21 N3 O2 C(CCC(=O)N....
9 4ZUR ic50 = 0.068 uM 7XA C7 H16 N2 O2 C(CCCN)CCC....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 3Q9C - Q9C C9 H21 N3 O CC(=O)NCCC....
2 4ZUN ic50 = 26 uM SS9 C8 H20 N2 S C(CCNCCCN)....
3 4ZUM - FKS C10 H21 F3 N2 O2 C(CCC(C(F)....
4 3Q9B - B3N C16 H25 N3 O3 CN(C)c1ccc....
5 4ZUQ ic50 = 0.13 uM 6XA C6 H14 N2 O2 C(CCC(=O)N....
6 4ZUP ic50 = 0.17 uM 5XA C5 H12 N2 O2 C(CCN)CC(=....
7 3Q9E - SP5 C12 H28 N4 O CC(=O)NCCC....
8 4ZUO ic50 = 0.39 uM XS6 C9 H21 N3 O2 C(CCC(=O)N....
9 4ZUR ic50 = 0.068 uM 7XA C7 H16 N2 O2 C(CCCN)CCC....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 6PHT ic50 = 390 uM OKP C8 H21 B N2 O2 B(CCCCCNCC....
2 6PIC ic50 = 410 uM 6XA C6 H14 N2 O2 C(CCC(=O)N....
3 6PIA ic50 = 550 uM XS6 C9 H21 N3 O2 C(CCC(=O)N....
4 6PID ic50 = 380 uM OKS C8 H18 N2 O2 C(CCCC(=O)....
5 6PI1 ic50 = 160 uM B3N C16 H25 N3 O3 CN(C)c1ccc....
6 6PHZ ic50 = 350 uM FKS C10 H21 F3 N2 O2 C(CCC(C(F)....
7 6PHR ic50 = 160 uM SS9 C8 H20 N2 S C(CCNCCCN)....
8 3Q9C - Q9C C9 H21 N3 O CC(=O)NCCC....
9 4ZUN ic50 = 26 uM SS9 C8 H20 N2 S C(CCNCCCN)....
10 4ZUM - FKS C10 H21 F3 N2 O2 C(CCC(C(F)....
11 3Q9B - B3N C16 H25 N3 O3 CN(C)c1ccc....
12 4ZUQ ic50 = 0.13 uM 6XA C6 H14 N2 O2 C(CCC(=O)N....
13 4ZUP ic50 = 0.17 uM 5XA C5 H12 N2 O2 C(CCN)CC(=....
14 3Q9E - SP5 C12 H28 N4 O CC(=O)NCCC....
15 4ZUO ic50 = 0.39 uM XS6 C9 H21 N3 O2 C(CCC(=O)N....
16 4ZUR ic50 = 0.068 uM 7XA C7 H16 N2 O2 C(CCCN)CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7XA; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 7XA 1 1
2 OKS 0.964286 1
3 6XA 0.892857 0.972222
4 5XA 0.758621 0.944444
5 XS6 0.589744 0.9
6 011 0.515152 0.605263
7 8AC 0.5 0.605263
8 SHH 0.466667 0.695652
9 UFJ 0.446809 0.64
10 KQY 0.424242 0.694444
Similar Ligands (3D)
Ligand no: 1; Ligand: 7XA; Similar ligands found: 107
No: Ligand Similarity coefficient
1 OCA 0.9701
2 TEG 0.9555
3 MLZ 0.9410
4 SPD 0.9342
5 XOG 0.9297
6 OC9 0.9278
7 HOC 0.9268
8 DNN 0.9247
9 DIA 0.9244
10 ODI 0.9241
11 PML 0.9240
12 NOT 0.9233
13 GLY GLY GLY 0.9232
14 N8C 0.9230
15 DKA 0.9229
16 KNA 0.9229
17 CLT 0.9229
18 D10 0.9221
19 HPL 0.9200
20 SHV 0.9187
21 HPN 0.9178
22 4DI 0.9178
23 MHN 0.9175
24 ARG 0.9171
25 OYA 0.9166
26 8SZ 0.9161
27 HRG 0.9110
28 9J6 0.9106
29 KAP 0.9097
30 GVA 0.9091
31 LYS 0.9080
32 1N5 0.9079
33 ONH 0.9067
34 MLY 0.9058
35 3GZ 0.9056
36 HAR 0.9054
37 NSD 0.9043
38 HNE 0.9042
39 CIR 0.9038
40 0L1 0.9038
41 ENV 0.9037
42 ZE7 0.9031
43 GGG 0.9028
44 U4G 0.9026
45 DE1 0.9019
46 ACA 0.9012
47 EXY 0.9011
48 DAR 0.9007
49 37Z 0.9005
50 NPI 0.8996
51 HJD 0.8996
52 DHH 0.8995
53 AG2 0.8992
54 NWH 0.8986
55 ALY 0.8978
56 2J3 0.8973
57 5UF 0.8972
58 ENW 0.8965
59 N6C 0.8956
60 64Z 0.8955
61 AHL 0.8951
62 AE3 0.8950
63 4JK 0.8925
64 FXY 0.8924
65 LPA 0.8916
66 IAR 0.8915
67 JX7 0.8909
68 M1T 0.8880
69 ILO 0.8850
70 API 0.8847
71 SS9 0.8845
72 HPO 0.8834
73 KPC 0.8834
74 DLY 0.8825
75 NNH 0.8820
76 NMH 0.8809
77 GRQ 0.8804
78 ZZU 0.8803
79 GC7 0.8801
80 B3M 0.8792
81 SLZ 0.8792
82 9OD 0.8783
83 LPB 0.8779
84 N9M 0.8775
85 GGB 0.8772
86 E8U 0.8764
87 M3L 0.8760
88 RED 0.8758
89 2FM 0.8746
90 3H2 0.8740
91 6HN 0.8720
92 OJM 0.8718
93 DDW 0.8709
94 G3M 0.8700
95 5PV 0.8690
96 KLS 0.8660
97 OCT 0.8657
98 BHL 0.8645
99 D53 0.8638
100 1HS 0.8637
101 3OL 0.8635
102 PUW 0.8630
103 58X 0.8607
104 1H1 0.8607
105 VUR 0.8601
106 EGV 0.8579
107 19N 0.8569
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZUR; Ligand: 7XA; 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: 4zur.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4ZUR; Ligand: 7XA; 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: 4zur.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
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