Receptor
PDB id Resolution Class Description Source Keywords
4UBP 1.55 Å EC: 3.5.1.5 STRUCTURE OF BACILLUS PASTEURII UREASE INHIBITED WITH ACETOH ACID AT 1.55 A RESOLUTION SPOROSARCINA PASTEURII UREASE BACILLUS PASTEURII NICKEL ACETOHYDROXAMIC ACID METALLOENZYME HYDROLASE
Ref.: THE COMPLEX OF BACILLUS PASTEURII UREASE WITH ACETOHYDROXAMATE ANION FROM X-RAY DATA AT 1.55 A RE J.BIOL.INORG.CHEM. V. 5 110 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HAE C:800;
Valid;
none;
Ki = 2.6 uM
75.067 C2 H5 N O2 CC(=O...
NI C:798;
C:799;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.693 Ni [Ni+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6H8J 1.45 Å EC: 3.5.1.5 1.45 A RESOLUTION OF SPOROSARCINA PASTEURII UREASE INHIBITED PRESENCE OF NBPTO SPOROSARCINA PASTEURII HYDROLASE
Ref.: INSIGHTS INTO UREASE INHIBITION BY N-( N-BUTYL) PHO TRIAMIDE THROUGH AN INTEGRATED STRUCTURAL AND KINET APPROACH. J.AGRIC.FOOD CHEM. V. 67 2127 2019
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5OL4 - 9XN H4 N O2 P S NP(=S)(O)O
2 4UBP Ki = 2.6 uM HAE C2 H5 N O2 CC(=O)NO
3 6H8J Ki = 0.62 nM 2PA H5 N2 O2 P NP(=O)(N)O
4 4AC7 - FLC C6 H5 O7 C(C(=O)[O-....
5 4CEX - F F [F-]
6 6RKG - 2PA H5 N2 O2 P NP(=O)(N)O
7 6RP1 - 2PA H5 N2 O2 P NP(=O)(N)O
8 3UBP - 2PA H5 N2 O2 P NP(=O)(N)O
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5OL4 - 9XN H4 N O2 P S NP(=S)(O)O
2 4UBP Ki = 2.6 uM HAE C2 H5 N O2 CC(=O)NO
3 6H8J Ki = 0.62 nM 2PA H5 N2 O2 P NP(=O)(N)O
4 4AC7 - FLC C6 H5 O7 C(C(=O)[O-....
5 4CEX - F F [F-]
6 6RKG - 2PA H5 N2 O2 P NP(=O)(N)O
7 6RP1 - 2PA H5 N2 O2 P NP(=O)(N)O
8 3UBP - 2PA H5 N2 O2 P NP(=O)(N)O
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1FWE - HAE C2 H5 N O2 CC(=O)NO
2 5OL4 - 9XN H4 N O2 P S NP(=S)(O)O
3 4UBP Ki = 2.6 uM HAE C2 H5 N O2 CC(=O)NO
4 6H8J Ki = 0.62 nM 2PA H5 N2 O2 P NP(=O)(N)O
5 4AC7 - FLC C6 H5 O7 C(C(=O)[O-....
6 4CEX - F F [F-]
7 6RKG - 2PA H5 N2 O2 P NP(=O)(N)O
8 6RP1 - 2PA H5 N2 O2 P NP(=O)(N)O
9 3UBP - 2PA H5 N2 O2 P NP(=O)(N)O
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HAE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 HAE 1 1
2 NHY 0.466667 0.633333
Similar Ligands (3D)
Ligand no: 1; Ligand: HAE; Similar ligands found: 237
No: Ligand Similarity coefficient
1 NMU 1.0000
2 ALA 1.0000
3 F3V 1.0000
4 2A3 1.0000
5 J3K 1.0000
6 2A1 1.0000
7 61G 1.0000
8 FAH 1.0000
9 GOA 1.0000
10 GLY 1.0000
11 PPI 1.0000
12 MGX 1.0000
13 TSZ 1.0000
14 AGU 1.0000
15 AKR 1.0000
16 F50 1.0000
17 GLV 1.0000
18 NIE 1.0000
19 HVB 0.9964
20 ATO 0.9886
21 R3W 0.9860
22 BRP 0.9856
23 1BP 0.9839
24 CP2 0.9835
25 TCV 0.9819
26 GOL 0.9776
27 BXA 0.9746
28 GXV 0.9711
29 OXL 0.9691
30 3GR 0.9690
31 MEU 0.9664
32 LAC 0.9650
33 OXM 0.9648
34 HGY 0.9630
35 MMU 0.9615
36 BU4 0.9594
37 2HA 0.9592
38 DAL 0.9592
39 PYR 0.9589
40 GBL 0.9587
41 3MT 0.9583
42 ACT 0.9580
43 PXO 0.9578
44 1CB 0.9576
45 OXD 0.9575
46 NIS 0.9575
47 6SP 0.9570
48 3OH 0.9563
49 AOA 0.9563
50 HBS 0.9557
51 HBR 0.9545
52 MZY 0.9544
53 BAQ 0.9539
54 CYS 0.9537
55 2OP 0.9528
56 ABA 0.9524
57 PYM 0.9515
58 ATQ 0.9507
59 BUO 0.9501
60 ACM 0.9497
61 3TR 0.9497
62 AMT 0.9497
63 HOW 0.9484
64 ALQ 0.9481
65 4MZ 0.9479
66 1MZ 0.9479
67 BUA 0.9478
68 2AI 0.9474
69 2MZ 0.9473
70 SEY 0.9471
71 MR3 0.9468
72 AXO 0.9468
73 5Y9 0.9462
74 NAK 0.9459
75 5MP 0.9456
76 CRD 0.9448
77 SAR 0.9445
78 5KX 0.9442
79 JZ6 0.9433
80 BAL 0.9427
81 AF3 0.9415
82 9A4 0.9414
83 EGD 0.9413
84 BMD 0.9407
85 ETF 0.9392
86 D2P 0.9392
87 BEF 0.9389
88 3ZS 0.9385
89 BYZ 0.9369
90 EDO 0.9366
91 13D 0.9362
92 TRI 0.9359
93 IPA 0.9356
94 3CL 0.9346
95 PZO 0.9342
96 ALF 0.9341
97 2PO 0.9341
98 78T 0.9341
99 ES3 0.9339
100 IMD 0.9327
101 HUH 0.9320
102 NOE 0.9310
103 OSM 0.9294
104 VSO 0.9289
105 PYZ 0.9289
106 3BB 0.9271
107 KCS 0.9264
108 TF4 0.9260
109 9A7 0.9253
110 2KT 0.9247
111 BRJ 0.9244
112 XAP 0.9230
113 XIX 0.9222
114 HYN 0.9212
115 HSW 0.9208
116 FW5 0.9200
117 BBU 0.9183
118 TAN 0.9182
119 THR 0.9178
120 MTG 0.9167
121 MB3 0.9162
122 SER 0.9155
123 SLP 0.9155
124 25T 0.9148
125 24T 0.9147
126 03W 0.9141
127 DGY 0.9141
128 8FH 0.9138
129 DSN 0.9135
130 DE2 0.9133
131 HIU 0.9130
132 DCE 0.9129
133 HUI 0.9125
134 3PY 0.9123
135 2RA 0.9120
136 CNH 0.9113
137 DXX 0.9107
138 P1R 0.9107
139 SMB 0.9107
140 DBB 0.9105
141 A3B 0.9105
142 KG7 0.9105
143 A2Q 0.9097
144 0PY 0.9095
145 B20 0.9092
146 BUB 0.9092
147 CEJ 0.9088
148 TB0 0.9081
149 MMZ 0.9076
150 BNZ 0.9068
151 E60 0.9064
152 QPT 0.9061
153 MZ0 0.9053
154 1AC 0.9052
155 CYH 0.9052
156 CXL 0.9052
157 3BR 0.9044
158 HAI 0.9040
159 4AX 0.9036
160 1DH 0.9027
161 7EX 0.9022
162 BXO 0.9020
163 0CL 0.9018
164 HSL 0.9017
165 PHZ 0.9009
166 KSW 0.9001
167 L60 0.8989
168 39J 0.8987
169 MBN 0.8986
170 DTI 0.8985
171 V1L 0.8983
172 9PO 0.8982
173 DMI 0.8979
174 MMQ 0.8976
175 LGA 0.8970
176 2IM 0.8969
177 HVK 0.8967
178 MCH 0.8965
179 2AP 0.8965
180 3AP 0.8965
181 93B 0.8962
182 4AP 0.8960
183 HRZ 0.8958
184 CHT 0.8957
185 VN4 0.8956
186 ETX 0.8954
187 C2N 0.8950
188 MSF 0.8950
189 IPH 0.8932
190 PRI 0.8929
191 WOT 0.8924
192 DCY 0.8923
193 NVI 0.8919
194 GXE 0.8916
195 MLI 0.8915
196 1SP 0.8914
197 DMG 0.8910
198 PUT 0.8905
199 TMO 0.8895
200 PIH 0.8892
201 ITU 0.8891
202 8CL 0.8886
203 BVG 0.8880
204 BVC 0.8866
205 HVQ 0.8866
206 2EZ 0.8852
207 FPO 0.8845
208 HV2 0.8841
209 HHN 0.8839
210 03S 0.8836
211 CB0 0.8824
212 FJO 0.8823
213 C5J 0.8823
214 ETM 0.8821
215 TTO 0.8813
216 MTD 0.8809
217 2HP 0.8801
218 TBU 0.8790
219 XPO 0.8788
220 MLA 0.8772
221 HGW 0.8770
222 TAY 0.8753
223 DSS 0.8752
224 8X3 0.8750
225 PPF 0.8749
226 TAU 0.8749
227 PO4 0.8746
228 2HE 0.8727
229 BF4 0.8713
230 HLT 0.8706
231 GB 0.8702
232 2PA 0.8676
233 3HL 0.8672
234 3HR 0.8672
235 P2D 0.8665
236 73M 0.8625
237 FUS 0.8594
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6H8J; Ligand: 2PA; 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: 6h8j.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6H8J; Ligand: 2PA; 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: 6h8j.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6H8J; Ligand: 2PA; 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: 6h8j.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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