Receptor
PDB id Resolution Class Description Source Keywords
1FWE 2 Å EC: 3.5.1.5 KLEBSIELLA AEROGENES UREASE, C319A VARIANT WITH ACETOHYDROXA (AHA) BOUND KLEBSIELLA AEROGENES HYDROLASE(UREA AMIDO) MUTANT INHIBITOR-BOUND NICKEL METALHYDROLASE
Ref.: STRUCTURES OF CYS319 VARIANTS AND ACETOHYDROXAMATE-KLEBSIELLA AEROGENES UREASE. BIOCHEMISTRY V. 36 8164 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HAE C:989;
Valid;
none;
submit data
75.067 C2 H5 N O2 CC(=O...
NI C:574;
C:575;
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
1FWE 2 Å EC: 3.5.1.5 KLEBSIELLA AEROGENES UREASE, C319A VARIANT WITH ACETOHYDROXA (AHA) BOUND KLEBSIELLA AEROGENES HYDROLASE(UREA AMIDO) MUTANT INHIBITOR-BOUND NICKEL METALHYDROLASE
Ref.: STRUCTURES OF CYS319 VARIANTS AND ACETOHYDROXAMATE-KLEBSIELLA AEROGENES UREASE. BIOCHEMISTRY V. 36 8164 1997
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1FWE - HAE C2 H5 N O2 CC(=O)NO
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1FWE - HAE C2 H5 N O2 CC(=O)NO
50% Homology Family (5)
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 4UBP Ki = 2.6 uM HAE C2 H5 N O2 CC(=O)NO
3 4AC7 - FLC C6 H5 O7 C(C(=O)[O-....
4 4CEX - F F [F-]
5 3UBP - 2PA H5 N2 O2 P NP(=O)(N)O
Polypharmacology
Similar Ligands
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FWE; Ligand: HAE; Similar sites found: 255
This union binding pocket(no: 1) in the query (biounit: 1fwe.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO4 PIH 0.01644 0.41494 None
2 1UO5 PIH 0.0389 0.40339 None
3 2JFV FLC 0.001631 0.43188 3.09278
4 4CMF PXG 0.03593 0.40527 3.10559
5 3EM1 TYD 0.003837 0.4213 3.42466
6 1O6B ADP 0.005021 0.43973 3.5503
7 1WKL ATP 0.00007032 0.40918 3.77358
8 1MVN PCO 0.0127 0.42986 3.82775
9 4HZD COA 0.002186 0.44619 4.60993
10 4C0C WVH 0.004351 0.4425 4.71698
11 3BY8 MLT 0.002164 0.43368 4.71698
12 1RY2 AMP 0.00379 0.42389 4.71698
13 2R40 20E 0.007766 0.40944 4.71698
14 2HMT NAI 0.006239 0.43814 4.86111
15 2JE7 XMM 0.000578 0.45947 5
16 1V1A ADP 0.001002 0.45261 5
17 1WVC CTP 0.0144 0.44039 5
18 1SS4 CIT 0.005417 0.43615 5
19 1V1A KDG 0.001377 0.43409 5
20 1D6H COA 0.02119 0.41097 5
21 4U36 TNR 0.006266 0.4133 5.41667
22 1NXJ GLV 0.0002937 0.44174 5.46448
23 3FS8 ACO 0.008674 0.45091 5.49451
24 3FS8 TDR 0.02599 0.42355 5.49451
25 2X61 NGA GAL SIA 0.0002377 0.50921 5.66038
26 4OYA 1VE 0.01116 0.45126 5.66038
27 2X61 CH 0.002987 0.44479 5.66038
28 4Q3R XA2 0.001257 0.44379 5.66038
29 2TOH HBI 0.002791 0.42782 5.66038
30 3Q3C NAD 0.01816 0.42026 5.66038
31 2H6T IVA VAL VAL STA ALA STA 0.002877 0.41617 5.66038
32 3PAK MAN 0.003055 0.41406 5.66038
33 4M5P 23W 0.01197 0.40716 5.66038
34 1DLJ NAI 0.03444 0.40612 5.66038
35 1RRC ADP 0.0103 0.40122 5.66038
36 4DN8 BMA 0.001691 0.43121 6
37 4O8A 2OP 0.006579 0.42664 6
38 1VDC FAD 0.01153 0.42614 6
39 3B9Z CO2 0.005718 0.40876 6
40 3O03 NAP 0.0002393 0.50907 6.18557
41 1JQ5 NAD 0.003255 0.48642 6.48649
42 4G1V FAD 0.01416 0.44492 6.60377
43 3S9K CIT 0.01876 0.42092 6.60377
44 1BYG STU 0.008735 0.4198 6.60377
45 1B66 BIO 0.005999 0.41084 6.60377
46 2PT9 2MH 0.01565 0.40814 6.60377
47 1TRD PGH 0.004147 0.40312 6.60377
48 3OND NAD 0.04008 0.40164 6.60377
49 3OND ADN 0.04008 0.40164 6.60377
50 2GJ3 FAD 0.008852 0.41467 6.66667
51 2P53 NNG 0.02162 0.4038 6.80628
52 5EQU AKG 0.005157 0.42401 6.88525
53 4IVG ANP 0.0005195 0.48842 7
54 2BNE U5P 0.0008229 0.46256 7
55 1TDF NAP 0.004432 0.45917 7
56 1TDF FAD 0.002022 0.45917 7
57 1GJW GLC 0.0009058 0.45036 7
58 4MWV BCZ 0.005178 0.43223 7
59 1OWB NAD 0.00351 0.43173 7
60 3MTW M3R 0.006385 0.4268 7
61 1QW9 KHP 0.01083 0.40492 7
62 2ZO9 MLI 0.001293 0.40352 7
63 4DQ2 BTX 0.01707 0.40067 7
64 2OFE NAG 0.003505 0.41779 7.04225
65 1Q3Q ANP 0.001475 0.473 7.11679
66 1FS5 TLA 0.001633 0.44144 7.14286
67 4USQ FAD 0.01216 0.41288 7.20222
68 1T26 GBD 0.002289 0.48269 7.54717
69 1T26 NAI 0.002289 0.48269 7.54717
70 1LCP PLU 0.0009452 0.44892 7.54717
71 1FA2 DOM 0.00299 0.43262 7.54717
72 3K9W ADE 0.02721 0.43111 7.54717
73 3K9W 4PS 0.02721 0.43111 7.54717
74 3FSJ D7K 0.02066 0.42662 7.54717
75 2FGQ MLT 0.0001763 0.42614 7.54717
76 2PNZ UDP 0.008431 0.40946 7.54717
77 3WBF NAP 0.01582 0.40207 7.54717
78 1HDR NAD 0.04472 0.4002 7.54717
79 3VHZ SOG 0.01274 0.43281 7.63359
80 3VHZ L2P GLC MAN SGA 0.01461 0.43281 7.63359
81 3NNF AKG 0.003729 0.41664 7.84884
82 3U5S FAD 0.007017 0.40635 7.93651
83 2XBP ATP 0.005614 0.43891 7.9646
84 1F8F NAD 0.002469 0.46122 8
85 3F3E LEU 0.002221 0.44821 8
86 1XX4 BAM 0.002643 0.4137 8
87 4QN7 G39 0.01351 0.41198 8
88 4LFL TG6 0.003107 0.40544 8
89 3ZPG 5GP 0.01834 0.40517 8
90 2BZ1 TAU 0.04192 0.40164 8
91 1GPJ CIT 0.008474 0.40149 8.16832
92 3MB5 SAM 0.006702 0.43838 8.23529
93 1NU4 MLA 0.009887 0.43515 8.24742
94 3HQJ COA 0.0007896 0.44071 8.46154
95 3TA2 AKG 0.007645 0.41543 8.47458
96 3TA2 ATP 0.01826 0.40469 8.47458
97 3TO7 COA 0.0002131 0.4937 8.49057
98 1JA9 PYQ 0.001704 0.44291 8.49057
99 1JA9 NDP 0.01535 0.43269 8.49057
100 2VC7 HT5 0.01967 0.40873 8.49057
101 1A59 CIT 0.008337 0.40781 8.49057
102 4RJK PYR 0.01561 0.40182 8.49057
103 2TPL HPP 0.01409 0.40017 8.49057
104 3SCH TB6 0.003901 0.41581 8.58586
105 2A0W DIH 0.002372 0.44284 8.65052
106 1UQX MMA 0.003936 0.42165 8.84956
107 1XMV ADP 0.001706 0.46603 9
108 3H86 AP5 0.003618 0.44743 9
109 2H6B 3C4 0.00697 0.4407 9
110 4AAW R84 0.0112 0.42672 9
111 1Y2W NAG 0.002923 0.42113 9.15493
112 2FWP ICR 0.002307 0.44518 9.28962
113 2FWP CIT 0.002369 0.43964 9.28962
114 4M7F BM3 0.002376 0.41266 9.29204
115 4Q3F TLA 0.0004457 0.45578 9.40171
116 4C6F DOR 0.0007295 0.46275 9.43396
117 1OFH ADP 0.00288 0.42885 9.43396
118 2EB5 OXL 0.002773 0.4221 9.43396
119 3FXU TSU 0.006833 0.41174 9.43396
120 1C0I FAD 0.02271 0.41128 9.43396
121 1C0I BE2 0.02271 0.41128 9.43396
122 3IO3 ADP 0.007766 0.40093 9.43396
123 3JDW ORN 0.0008883 0.43414 10
124 1DKU AP2 0.003169 0.4294 10
125 1WUR 8DG 0.005156 0.41353 10
126 4AP9 1PS 0.007 0.40461 10
127 2AEB ABH 0.0001412 0.49537 10.3774
128 1BTN I3P 0.001649 0.48208 10.3774
129 1YOE RIB 0.0003193 0.4735 10.3774
130 1D3V ABH 0.0003129 0.46883 10.3774
131 4HZX G39 0.001054 0.46459 10.3774
132 4TSK NDP 0.002998 0.45892 10.3774
133 2Q8H TF4 0.003437 0.44019 10.3774
134 3V1U NAD 0.006314 0.41469 10.3774
135 3RO7 TDR 0.0101 0.40899 10.566
136 4LTN NAI 0.01539 0.42049 10.6599
137 4LTN FMN 0.01297 0.42049 10.6599
138 1Y9Q MED 0.006776 0.40562 10.9375
139 4KCF AKM 0.000926 0.47712 11
140 3RFV NAI 0.001501 0.44373 11
141 4OE4 NAD 0.003043 0.43436 11
142 4I9A NCN 0.004037 0.42713 11
143 4KCF FMN 0.007686 0.42475 11
144 3MAG 3MA 0.01456 0.41761 11
145 4BAS GNP 0.005228 0.41155 11
146 3EW2 BTN 0.01902 0.40252 11.1111
147 2BLE 5GP 0.01217 0.43242 11.1717
148 1EDO NAP 0.00148 0.48017 11.3208
149 2QS8 MET 0.0006847 0.45957 11.3208
150 4N02 FNR 0.002939 0.45619 11.3208
151 3I8T LBT 0.0002741 0.44963 11.3208
152 4TMK T5A 0.0179 0.44484 11.3208
153 1ZFJ IMP 0.01555 0.44338 11.3208
154 4B7J G39 0.002446 0.44164 11.3208
155 4HA6 FAD 0.01878 0.41332 11.3208
156 3I6B KDO 0.00198 0.40363 11.3208
157 1R0X ATP 0.01025 0.41494 11.8881
158 2EG7 OTD 0.001215 0.45871 12
159 1NVU GTP 0.003063 0.45696 12
160 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.001434 0.46812 12.2642
161 3VKX T3 0.0008378 0.44282 12.2642
162 2WM1 13P 0.005549 0.42688 12.2642
163 2GSD NAD 0.007853 0.4222 12.2642
164 2X0K PPV 0.0009286 0.41476 12.2642
165 4LIT AKG 0.003061 0.41407 12.2642
166 1QO0 BMD 0.00483 0.41187 12.2642
167 1KOL NAD 0.01642 0.40935 12.2642
168 4N4J HG1 0.0253 0.40447 12.2642
169 4IAE 1DX 0.006067 0.43993 12.6984
170 2ZJ3 G6P 0.005989 0.40735 12.6984
171 4M51 BEZ 0.01238 0.40648 13
172 1LTH NAD 0.00172 0.46672 13.2075
173 4GBD MCF 0.009161 0.4139 13.2075
174 1JGS SAL 0.03381 0.40667 13.2075
175 1LTH OXM 0.003091 0.40552 13.2075
176 1I9G SAM 0.0004098 0.48912 14
177 2QIA U20 0.000907 0.47973 14
178 1OTH PAO 0.001123 0.45478 14
179 3A8U PLP 0.0007428 0.45154 14
180 2BGM NAJ 0.01385 0.42848 14
181 2HW1 ANP 0.002055 0.42801 14
182 1T3D CYS 0.0002781 0.41035 14
183 4O1M NAD 0.01869 0.40023 14
184 1M5B BN1 0.03333 0.41087 14.0684
185 2QDT I38 0.003896 0.40879 14.1264
186 4A3R CIT 0.00276 0.44182 14.1509
187 3A2Q ACA ACA 0.005498 0.40497 14.1509
188 4R33 TRP 0.02176 0.40085 14.1509
189 4R33 SAH 0.02176 0.40085 14.1509
190 1QJC PNS 0.008803 0.43496 14.557
191 1H8G CHT 0.01654 0.42326 14.7368
192 4LO6 SIA GAL 0.007405 0.41335 15
193 1Z42 HBA 0.00634 0.44394 15.0943
194 1I2B UPG 0.03141 0.43591 15.0943
195 1I2B NAD 0.03141 0.43591 15.0943
196 1I2B USQ 0.03141 0.43591 15.0943
197 1OGD RIP 0.002739 0.41023 15.2672
198 2D4N DUP 0.009925 0.40427 15.7895
199 4GQB 0XU 0.002545 0.45902 16
200 1YBH FAD 0.006338 0.45844 16
201 1YBH CIE 0.004531 0.43686 16
202 3L6R MLI 0.004243 0.42077 16
203 1XHL NDP 0.008023 0.41833 16
204 1YBH P22 0.004122 0.40071 16
205 1D09 PAL 0.0001008 0.55354 16.0377
206 3R35 4CO 0.009253 0.41447 16.0377
207 2NS1 ADP 0.006445 0.42419 16.3793
208 4NTD FAD 0.02095 0.40669 16.9811
209 3OIG IMJ 0.000649 0.46631 17
210 4PO2 ASN ARG LEU LEU LEU THR GLY 0.009136 0.40336 17.8723
211 1KWK GAL 0.0001909 0.46538 18
212 1GSA ADP 0.007413 0.43477 18
213 1Y1A GSH 0.02071 0.42429 18
214 1GSA GSH 0.009885 0.42392 18
215 4PLG OXM 0.01767 0.40897 18
216 4PLG NAI 0.01767 0.40897 18
217 4INB 1F6 0.005851 0.40776 18
218 1H2B NAJ 0.02206 0.4006 18
219 1WVG APR 0.007822 0.41082 18.8679
220 3DDC GNP 0.01212 0.40289 18.8679
221 3WE0 FAD 0.0145 0.41832 19
222 2IMP LAC 0.0003834 0.45547 20
223 2IMP NAI 0.008706 0.44875 20
224 1I0Z OXM 0.009006 0.42008 20
225 3RLF ANP 0.01729 0.4121 20
226 1QF5 RPL 0.02683 0.40957 20
227 1QF5 GDP 0.02683 0.40957 20
228 2B4Q NAP 0.01788 0.40105 20
229 4LCQ URQ 0.002419 0.43499 20.7547
230 2PJL 047 0.02033 0.40268 20.7547
231 2V9M CIT 0.0002447 0.44789 21
232 1SSQ CYS 0.005071 0.44088 21
233 3LZW FAD 0.006674 0.42847 21.6981
234 3LZW NAP 0.02523 0.41712 21.6981
235 1EXB NDP 0.002213 0.47329 22
236 3CL7 HYN 0.002081 0.43308 22
237 3CXO 3LR 0.0005853 0.46243 22.6415
238 3CXO 1N5 0.002935 0.43569 22.6415
239 1Z45 NAD 0.01403 0.40554 22.6415
240 1X1T NAD 0.006408 0.45166 23
241 2J7T 274 0.009694 0.41107 23
242 1H9G COA MYR 0.01218 0.40421 23
243 3D3W NAP 0.01391 0.40924 24
244 1Q0H NDP 0.0163 0.41937 26
245 2NLI LAC 0.0007034 0.48249 26.4151
246 2NLI FMN 0.0007034 0.48249 26.4151
247 2VDJ HSE 0.001036 0.45606 26.4151
248 3K5X P8D 0.00581 0.41876 27
249 4C25 13P 0.00003969 0.51159 28
250 1KBJ FMN 0.007602 0.41133 28
251 3FPZ AHZ 0.005849 0.45695 30
252 3SUC ATP 0.006111 0.43014 30.1887
253 1U7Z PMT 0.006428 0.42365 31.1321
254 1OMZ UD2 0.006829 0.43288 32
255 1O5R FR9 0.04467 0.40195 36
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