Receptor
PDB id Resolution Class Description Source Keywords
2PUZ 1.83 Å EC: 3.5.2.7 CRYSTAL STRUCTURE OF IMIDAZOLONEPROPIONASE FROM AGROBACTERIU TUMEFACIENS WITH BOUND PRODUCT N-FORMIMINO-L-GLUTAMATE AGROBACTERIUM TUMEFACIENS STR. NYSGXRC 9252B PSI-2 IMIDAZOLONEPROPIONASE N-FORMIMINO-L-GLUTAMATE PRODUCT-BOUND STRUCTURAL GENOMICS PROTEIN STRUINITIATIVE NEW YORK SGX RESEARCH CENTER FOR STRUCTURAL GENHYDROLASE
Ref.: X-RAY STRUCTURE OF IMIDAZOLONEPROPIONASE FROM AGROB TUMEFACIENS AT 1.87 A RESOLUTION. PROTEINS V. 69 652 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:504;
Invalid;
none;
submit data
35.453 Cl [Cl-]
FE A:500;
B:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+3...
MG B:502;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
NIG B:600;
Valid;
none;
submit data
174.155 C6 H10 N2 O4 [H]/N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PUZ 1.83 Å EC: 3.5.2.7 CRYSTAL STRUCTURE OF IMIDAZOLONEPROPIONASE FROM AGROBACTERIU TUMEFACIENS WITH BOUND PRODUCT N-FORMIMINO-L-GLUTAMATE AGROBACTERIUM TUMEFACIENS STR. NYSGXRC 9252B PSI-2 IMIDAZOLONEPROPIONASE N-FORMIMINO-L-GLUTAMATE PRODUCT-BOUND STRUCTURAL GENOMICS PROTEIN STRUINITIATIVE NEW YORK SGX RESEARCH CENTER FOR STRUCTURAL GENHYDROLASE
Ref.: X-RAY STRUCTURE OF IMIDAZOLONEPROPIONASE FROM AGROB TUMEFACIENS AT 1.87 A RESOLUTION. PROTEINS V. 69 652 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2PUZ - NIG C6 H10 N2 O4 [H]/N=CN[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2PUZ - NIG C6 H10 N2 O4 [H]/N=CN[C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2Q09 - DI6 C6 H8 N2 O4 C(CC(=O)O)....
2 2PUZ - NIG C6 H10 N2 O4 [H]/N=CN[C....
3 2G3F - IZC C5 H6 N2 O2 C1N=CC(=N1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NIG; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 NIG 1 1
2 NFQ 0.527778 0.870968
3 NLG 0.473684 0.69697
4 AE5 0.409091 0.648649
5 3O3 0.4 0.648649
Similar Ligands (3D)
Ligand no: 1; Ligand: NIG; Similar ligands found: 157
No: Ligand Similarity coefficient
1 AOR 0.9370
2 NLQ 0.9352
3 AQK 0.9298
4 PRZ 0.9250
5 HCT 0.9215
6 NQM 0.9212
7 AME 0.9195
8 ICT 0.9185
9 HCA 0.9172
10 A9O 0.9142
11 F69 0.9141
12 692 0.9138
13 463 0.9134
14 CIT 0.9130
15 EKN 0.9121
16 OKM 0.9115
17 P7Y 0.9113
18 AX3 0.9105
19 VNL 0.9103
20 FLC 0.9098
21 GLU 0.9096
22 G01 0.9089
23 GLY MET 0.9082
24 AN0 0.9072
25 NCD 0.9069
26 P4B 0.9067
27 X1R 0.9058
28 GLY LEU 0.9058
29 Z5P 0.9056
30 AKG 0.9055
31 0GZ 0.9034
32 RSM 0.9028
33 GLN 0.9027
34 AIN 0.9023
35 7WR 0.9018
36 OMD 0.9011
37 6XI 0.9007
38 TRC 0.9006
39 0GY 0.8991
40 VPR 0.8985
41 CDT 0.8981
42 AH8 0.8979
43 TRA 0.8976
44 GLY ASP 0.8968
45 G88 0.8968
46 ALA GLU 0.8960
47 DI6 0.8949
48 JR2 0.8947
49 ALA LEU 0.8945
50 PJL 0.8925
51 4WK 0.8925
52 F12 0.8920
53 F06 0.8917
54 2EH 0.8914
55 BCK 0.8912
56 BRR 0.8910
57 C4L 0.8909
58 M1Z 0.8906
59 HJ8 0.8901
60 1FF 0.8900
61 B2Y 0.8892
62 7QD 0.8889
63 XQB 0.8883
64 AEH 0.8878
65 AS3 0.8870
66 AVI 0.8865
67 AMQ 0.8863
68 C26 0.8859
69 GPE 0.8855
70 2AL 0.8852
71 ORO 0.8849
72 TNG 0.8847
73 EV0 0.8845
74 DOR 0.8843
75 VXX 0.8841
76 B4O 0.8841
77 4XY 0.8837
78 60Q 0.8835
79 5HY 0.8829
80 XQK 0.8828
81 YTX 0.8827
82 1AL 0.8818
83 V55 0.8817
84 ASF 0.8816
85 GV9 0.8816
86 EUG 0.8804
87 D1X 0.8802
88 DG2 0.8799
89 JAA 0.8797
90 ALA DGL 0.8787
91 J9Q 0.8787
92 ZZ8 0.8786
93 F31 0.8784
94 XQI 0.8781
95 SYR 0.8779
96 AVO 0.8778
97 61O 0.8776
98 14W 0.8774
99 ALA GLN 0.8768
100 ONL 0.8767
101 2IT 0.8764
102 3AL 0.8759
103 II6 0.8756
104 1XA 0.8756
105 HJ7 0.8754
106 AM1 0.8753
107 4XV 0.8750
108 2F6 0.8741
109 CCB 0.8739
110 BPS 0.8736
111 1Z8 0.8725
112 4HM 0.8724
113 GVG 0.8720
114 4XS 0.8715
115 FBU 0.8709
116 V6F 0.8704
117 O2Y 0.8703
118 EOL 0.8701
119 AY4 0.8698
120 5UK 0.8694
121 B2J 0.8694
122 KTA 0.8693
123 1X7 0.8691
124 R1P 0.8689
125 512 0.8688
126 SSM 0.8688
127 IPT 0.8680
128 1AE 0.8673
129 8XQ 0.8672
130 55D 0.8670
131 DLT 0.8663
132 4A5 0.8661
133 H7Y 0.8660
134 A9P 0.8660
135 6R8 0.8658
136 MOK 0.8656
137 49O 0.8650
138 HJH 0.8650
139 34D 0.8645
140 MJ2 0.8638
141 MPK 0.8628
142 4ME 0.8623
143 M8O 0.8622
144 VOH 0.8618
145 0FA 0.8612
146 GGL 0.8601
147 STT 0.8600
148 8NX 0.8591
149 89J 0.8590
150 6J9 0.8575
151 2C0 0.8570
152 PJW 0.8570
153 ZZ2 0.8563
154 9PL 0.8562
155 8WZ 0.8555
156 67Y 0.8539
157 CE2 0.8524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PUZ; Ligand: NIG; 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: 2puz.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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