Receptor
PDB id Resolution Class Description Source Keywords
6nic 2.2 Å EC: 3.5.3.12 CRYSTAL STRUCTURE OF MEDICAGO TRUNCATULA AGMATINE IMINOHYDRO (DEIMINASE) IN COMPLEX WITH 6-AMINOHEXANAMIDE MEDICAGO TRUNCATULA POLYAMINE METABOLISM PUTRESCINE BIOSYNTHESIS HYDROLASE
Ref.: STRUCTURAL STUDY OF AGMATINE IMINOHYDROLASE FROMMED TRUNCATULA, THE SECOND ENZYME OF THE AGMATINE ROUTE PUTRESCINE BIOSYNTHESIS IN PLANTS. FRONT PLANT SCI V. 10 320 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:406;
B:402;
C:403;
D:403;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
22.99 Na [Na+]
PEG A:404;
A:405;
B:401;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
KQY C:402;
A:403;
D:402;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
130.188 C6 H14 N2 O C(CCC...
PGE A:401;
A:402;
 Invalid;
Invalid;
 none;
none;
 submit data
150.173 C6 H14 O4 C(COC...
EDO C:401;
D:401;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6NIC 2.2 Å EC: 3.5.3.12 CRYSTAL STRUCTURE OF MEDICAGO TRUNCATULA AGMATINE IMINOHYDRO (DEIMINASE) IN COMPLEX WITH 6-AMINOHEXANAMIDE MEDICAGO TRUNCATULA POLYAMINE METABOLISM PUTRESCINE BIOSYNTHESIS HYDROLASE
Ref.: STRUCTURAL STUDY OF AGMATINE IMINOHYDROLASE FROMMED TRUNCATULA, THE SECOND ENZYME OF THE AGMATINE ROUTE PUTRESCINE BIOSYNTHESIS IN PLANTS. FRONT PLANT SCI V. 10 320 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6NIC - KQY C6 H14 N2 O C(CCC(=O)N....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6NIC - KQY C6 H14 N2 O C(CCC(=O)N....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6NIC - KQY C6 H14 N2 O C(CCC(=O)N....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KQY; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 KQY 1 1
2 ACA 0.555556 0.689655
3 HPN 0.518519 0.666667
4 6XA 0.483871 0.714286
5 011 0.482759 0.666667
6 8AC 0.466667 0.666667
7 16D 0.428571 0.666667
8 N2P 0.428571 0.692308
9 7XA 0.424242 0.694444
10 OKS 0.411765 0.694444
11 DIA 0.409091 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: KQY; Similar ligands found: 152
No: Ligand Similarity coefficient
1 AG2 1.0000
2 N6C 0.9947
3 SHV 0.9946
4 MHN 0.9871
5 LYS 0.9596
6 ORN 0.9585
7 MLZ 0.9578
8 GUA 0.9555
9 OCA 0.9538
10 ONH 0.9530
11 MET 0.9511
12 PG0 0.9479
13 SHO 0.9464
14 BHL 0.9462
15 BHL BHL 0.9462
16 OCT 0.9462
17 650 0.9457
18 7BC 0.9449
19 0L1 0.9439
20 7C3 0.9437
21 HE4 0.9423
22 GLN 0.9423
23 6NA 0.9414
24 OYA 0.9405
25 9J3 0.9402
26 UN1 0.9386
27 5XA 0.9371
28 3OM 0.9357
29 AKG 0.9357
30 OGA 0.9350
31 S8V 0.9340
32 NSD 0.9338
33 KMH 0.9336
34 NLE 0.9325
35 B3M 0.9318
36 NF3 0.9312
37 OC9 0.9309
38 CCU 0.9302
39 AE3 0.9302
40 DLY 0.9288
41 DAV 0.9288
42 0VT 0.9282
43 HTX 0.9278
44 SLZ 0.9242
45 TEG 0.9238
46 LYN 0.9222
47 MPJ 0.9222
48 BHH 0.9216
49 ENW 0.9215
50 49F 0.9199
51 URP 0.9194
52 GRQ 0.9191
53 3S5 0.9184
54 M1T 0.9182
55 3YP 0.9182
56 ENV 0.9169
57 MSE 0.9168
58 64Z 0.9166
59 SPD 0.9162
60 MED 0.9155
61 HE2 0.9153
62 VKC 0.9152
63 HP6 0.9146
64 CUW 0.9142
65 LTL 0.9138
66 URO 0.9135
67 AJ3 0.9128
68 PG3 0.9119
69 3OL 0.9118
70 SSB 0.9112
71 ODI 0.9099
72 AHN 0.9096
73 NMH 0.9087
74 DZA 0.9087
75 OKG 0.9083
76 DE5 0.9082
77 OOG 0.9082
78 7OD 0.9078
79 D10 0.9070
80 7UC 0.9068
81 NYL 0.9065
82 8SZ 0.9063
83 2CO 0.9061
84 2FM 0.9053
85 FOM 0.9052
86 EOU 0.9050
87 GVA 0.9030
88 CHH 0.9024
89 ARG 0.9022
90 DHM 0.9022
91 LUQ 0.9020
92 1GP 0.9020
93 MEQ 0.9019
94 NWH 0.9009
95 HPL 0.9002
96 NM3 0.9001
97 X1R 0.8999
98 NTU 0.8997
99 KPC 0.8996
100 YIV 0.8987
101 11C 0.8985
102 4TB 0.8984
103 PBN 0.8984
104 9YT 0.8980
105 PML 0.8980
106 266 0.8956
107 O45 0.8950
108 O8Y 0.8923
109 XIZ 0.8920
110 DIR 0.8913
111 1KA 0.8899
112 NM2 0.8893
113 1HS 0.8862
114 9GB 0.8854
115 CXP 0.8841
116 KNA 0.8825
117 CLT 0.8824
118 DLT 0.8822
119 Q9Z 0.8822
120 HPO 0.8821
121 3H2 0.8815
122 IXW 0.8813
123 98J 0.8802
124 MF3 0.8799
125 HC4 0.8798
126 GGB 0.8787
127 GLY GLY GLY 0.8781
128 BHU 0.8776
129 K6V 0.8770
130 9J6 0.8768
131 DKA 0.8763
132 N8C 0.8762
133 DAR 0.8759
134 CIR 0.8755
135 4DI 0.8755
136 EXY 0.8753
137 MLY 0.8738
138 9X6 0.8731
139 ILO 0.8730
140 NPI 0.8729
141 JX7 0.8724
142 6HN 0.8701
143 1H1 0.8697
144 ANN 0.8696
145 LPA 0.8695
146 264 0.8666
147 NNH 0.8665
148 1N5 0.8660
149 P81 0.8643
150 OHJ 0.8631
151 NOT 0.8608
152 AZM 0.8589
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6NIC; Ligand: KQY; 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: 6nic.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6NIC; Ligand: KQY; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 6nic.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1WDA BAG 5.72207
Pocket No.: 3; Query (leader) PDB : 6NIC; Ligand: KQY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6nic.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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