Receptor
PDB id Resolution Class Description Source Keywords
4ZUQ 1.22 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:401;
A:401;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
39.098 K [K+]
NA B:402;
A:402;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
22.99 Na [Na+]
GOL B:406;
A:406;
B:407;
A:407;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
ZN B:405;
B:404;
A:404;
A:405;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
6XA B:403;
A:403;
 Valid;
Valid;
 Atoms found MORE than expected: % Diff = 2;
Atoms found MORE than expected: % Diff = 2;
 ic50 = 0.13 uM
146.188 C6 H14 N2 O2 C(CCC...
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: 6XA; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 6XA 1 1
2 7XA 0.892857 0.972222
3 OKS 0.862069 0.972222
4 5XA 0.785714 0.971429
5 XS6 0.605263 0.875
6 KQY 0.483871 0.714286
7 SHH 0.444444 0.673913
8 UFJ 0.425532 0.62
Similar Ligands (3D)
Ligand no: 1; Ligand: 6XA; Similar ligands found: 173
No: Ligand Similarity coefficient
1 SHV 0.9681
2 MHN 0.9612
3 HPN 0.9593
4 3OL 0.9500
5 8SZ 0.9466
6 AG2 0.9436
7 MET 0.9425
8 3OM 0.9408
9 OCA 0.9407
10 BHH 0.9373
11 ACA 0.9364
12 NSD 0.9336
13 N6C 0.9328
14 ORN 0.9324
15 OYA 0.9309
16 ENV 0.9306
17 LYS 0.9274
18 AE3 0.9264
19 FXY 0.9261
20 ODI 0.9261
21 NWH 0.9252
22 TEG 0.9252
23 011 0.9248
24 ENW 0.9234
25 SPD 0.9233
26 650 0.9232
27 UN1 0.9217
28 2FM 0.9213
29 7BC 0.9209
30 3YP 0.9207
31 ONH 0.9166
32 GLU 0.9166
33 EXY 0.9160
34 0L1 0.9150
35 4TB 0.9146
36 OC9 0.9138
37 7C3 0.9133
38 IAR 0.9123
39 NF3 0.9122
40 OCT 0.9109
41 EOU 0.9105
42 MLZ 0.9103
43 GRQ 0.9101
44 7UC 0.9100
45 DHM 0.9097
46 LYN 0.9088
47 3H2 0.9083
48 OGA 0.9074
49 9J6 0.9069
50 K6V 0.9068
51 NLE 0.9060
52 NMH 0.9059
53 OHJ 0.9054
54 PML 0.9052
55 XOG 0.9048
56 OKG 0.9045
57 64Z 0.9039
58 MSE 0.9038
59 AKG 0.9037
60 D10 0.9035
61 S8V 0.9028
62 AHN 0.9027
63 JX7 0.9022
64 OOG 0.9018
65 LPA 0.9016
66 DLY 0.9016
67 PG0 0.9009
68 DZA 0.9008
69 M1T 0.8997
70 BHL BHL 0.8997
71 BHL 0.8997
72 6NA 0.8993
73 GVA 0.8983
74 O45 0.8982
75 MLY 0.8980
76 CIR 0.8979
77 HE4 0.8975
78 3GZ 0.8968
79 DAR 0.8965
80 ZGL 0.8963
81 GGB 0.8952
82 KNA 0.8950
83 CUW 0.8950
84 PBN 0.8949
85 MPJ 0.8941
86 B3M 0.8930
87 1N5 0.8927
88 492 0.8925
89 37Z 0.8922
90 KMT 0.8919
91 8AC 0.8916
92 HL4 0.8912
93 16D 0.8909
94 KPC 0.8905
95 HPL 0.8903
96 DAV 0.8900
97 GLY GLY 0.8899
98 HGA 0.8897
99 1HS 0.8891
100 E8U 0.8890
101 HC4 0.8887
102 13P 0.8881
103 7OD 0.8867
104 PBA 0.8853
105 IP8 0.8852
106 ARG 0.8849
107 SZ7 0.8849
108 FOM 0.8844
109 HTX 0.8842
110 CLT 0.8838
111 SHO 0.8833
112 N8C 0.8832
113 E4P 0.8829
114 X1R 0.8823
115 URP 0.8822
116 DKA 0.8820
117 58X 0.8819
118 SB7 0.8805
119 PG3 0.8801
120 KPA 0.8795
121 BPW 0.8795
122 LUQ 0.8793
123 SSB 0.8785
124 ALY 0.8783
125 DIA 0.8782
126 AT3 0.8772
127 2J3 0.8772
128 0VT 0.8770
129 2HG 0.8770
130 RA7 0.8759
131 5PV 0.8752
132 F90 0.8747
133 2CO 0.8745
134 LT1 0.8742
135 S2G 0.8740
136 HIS 0.8739
137 N9J 0.8738
138 HPP 0.8733
139 9YT 0.8726
140 1H1 0.8720
141 SOL 0.8715
142 TYE 0.8714
143 TZP 0.8707
144 BNF 0.8707
145 KAP 0.8706
146 7MW 0.8701
147 DHC 0.8697
148 I38 0.8696
149 I3E 0.8686
150 HPO 0.8684
151 3HG 0.8682
152 CXP 0.8671
153 YPN 0.8668
154 E79 0.8659
155 S7S 0.8653
156 TYR 0.8650
157 9GB 0.8648
158 PRA 0.8642
159 1PS 0.8638
160 TCA 0.8631
161 0NX 0.8630
162 S0W 0.8627
163 268 0.8618
164 27K 0.8596
165 CYX 0.8594
166 AHL 0.8588
167 R52 0.8585
168 KDG 0.8583
169 6CL 0.8576
170 VKC 0.8570
171 FUD 0.8559
172 PSJ 0.8545
173 HRG 0.8516
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
APoc FAQ
Feedback