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
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
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4UBP Ki = 2.6 uM HAE C2 H5 N O2 CC(=O)NO
2 4AC7 - FLC C6 H5 O7 C(C(=O)[O-....
3 4CEX - F F [F-]
4 3UBP - 2PA H5 N2 O2 P NP(=O)(N)O
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4UBP Ki = 2.6 uM HAE C2 H5 N O2 CC(=O)NO
2 4AC7 - FLC C6 H5 O7 C(C(=O)[O-....
3 4CEX - F F [F-]
4 3UBP - 2PA H5 N2 O2 P NP(=O)(N)O
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 : 4UBP; Ligand: HAE; Similar sites found: 293
This union binding pocket(no: 1) in the query (biounit: 4ubp.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO4 PIH 0.01112 0.43931 None
2 1UO5 PIH 0.04323 0.41531 None
3 3K3G MMU 0.002677 0.43071 2.64706
4 3P3N AKG 0.002659 0.44012 3.15186
5 2XUM OGA 0.006442 0.4229 3.15186
6 3ZPG 5GP 0.0008575 0.48752 3.1746
7 2Y7G AAE 0.001925 0.40894 3.5461
8 4KGM ATP 0.005154 0.40173 3.67347
9 1M1B SPV 0.00502 0.42188 3.72881
10 4M5P 23W 0.0007263 0.4817 3.9604
11 3HZL 6PC 0.01678 0.4224 3.9604
12 3NNF AKG 0.006003 0.42427 3.96825
13 3GTD MLI 0.01315 0.40375 3.96825
14 2VQ5 HBA 0.002241 0.45043 4.47761
15 3L24 GOA 0.008769 0.43666 4.7619
16 2FWP CIT 0.0002053 0.44405 4.91803
17 2FWP ICR 0.003353 0.40701 4.91803
18 3Q3C NAD 0.01003 0.40459 4.9505
19 1O68 KIV 0.003198 0.42462 5.45455
20 2YLD CMO 0.01197 0.41081 5.51181
21 2BGM NAJ 0.001177 0.44275 5.55556
22 1GU3 BGC BGC BGC BGC BGC 0.005832 0.41371 5.55556
23 5D63 FUC GLA GLA 0.01953 0.40122 5.55556
24 1SSQ CYS 0.002166 0.42472 5.61798
25 2YDW WSH 0.007181 0.40052 5.88235
26 1HFA PIO 0.00014 0.58642 5.94059
27 1T26 GBD 0.0003792 0.48169 5.94059
28 1T26 NAI 0.0003792 0.48169 5.94059
29 3H86 AP5 0.001004 0.43701 5.94059
30 4C2G ALA ALA ALA ALA 0.00448 0.41336 5.94059
31 5EQU AKG 0.02529 0.40705 5.94059
32 1NF8 ISC 0.00524 0.40146 5.94059
33 4JCA CIT 0.01438 0.4334 5.98802
34 3HGM ATP 0.02054 0.40407 6.12245
35 3BY8 MLT 0.001902 0.45373 6.34921
36 2YIV YIV 0.01301 0.42111 6.34921
37 1Y13 BIO 0.002524 0.41834 6.34921
38 3NGU ADP 0.002451 0.40947 6.34921
39 3GD8 BOG 0.02295 0.40911 6.34921
40 1WTC ACP 0.01884 0.40736 6.34921
41 4CIB 7UZ 0.01144 0.40638 6.34921
42 4QCK ASD 0.000138 0.40562 6.34921
43 1NXJ TLA 0.00001679 0.47959 6.55738
44 1NXJ GLV 0.0003189 0.45977 6.55738
45 3I6B KDO 0.004598 0.41803 6.66667
46 2DTX BMA 0.001579 0.42318 6.81818
47 1XE7 GUN 0.002612 0.46318 6.93069
48 1ZFJ IMP 0.001292 0.46126 6.93069
49 2BZ1 TAU 0.008149 0.4557 6.93069
50 3FPZ AHZ 0.00256 0.44186 6.93069
51 1GJW GLC 0.005577 0.43202 6.93069
52 4AIG FLX 0.005379 0.40545 6.93069
53 1QDS PGA 0.005972 0.40366 6.93069
54 2F59 INI 0.0006488 0.4168 7.00637
55 4C0C WVH 0.003609 0.4152 7.06638
56 3SCH TB6 0.002404 0.44208 7.14286
57 1NZY BCA 0.0004279 0.42838 7.14286
58 2Q09 DI6 0.001926 0.4282 7.14286
59 2BNE U5P 0.0008946 0.42534 7.14286
60 2QJN KDG 0.00215 0.41157 7.14286
61 2WCV FUC 0.004063 0.41023 7.14286
62 1ML4 PAL 0.0007084 0.4093 7.14286
63 3VKX T3 0.0002256 0.42549 7.27969
64 3UDG TMP 0.001719 0.47233 7.30897
65 2QLX RM4 0.00775 0.42537 7.40741
66 1OFH ADP 0.00002391 0.46713 7.41935
67 1Z6K OAA 0.0003335 0.44981 7.50853
68 3NOJ PYR 0.001282 0.44429 7.56302
69 1Y75 NAG 0.002939 0.42078 7.62712
70 1JA9 PYQ 0.0009108 0.41875 7.66423
71 1JA9 NDP 0.01932 0.40282 7.66423
72 3CXO 3LR 0.00003213 0.46846 7.92079
73 2IZ1 ATR 0.001575 0.4503 7.92079
74 4HZD COA 0.002125 0.41401 7.92079
75 1FX8 BOG 0.001087 0.41341 7.92079
76 1LTH FBP 0.01785 0.40299 7.92079
77 1LTH OXM 0.006238 0.40292 7.92079
78 1Q11 TYE 0.01104 0.4021 7.92079
79 2OFD NGA 0.003869 0.43282 7.93651
80 3B9Z CO2 0.00524 0.42692 7.93651
81 2OFE NAG 0.007787 0.4192 7.93651
82 3VCA PRO 0.01255 0.40215 7.93651
83 4IEN GDP 0.00008362 0.40347 7.97546
84 2E1A MSE 0.006189 0.40768 8
85 2IYG FMN 0.005017 0.40218 8.06452
86 4IU0 ABH 0.0007188 0.40118 8.18182
87 3UEC ALA ARG TPO LYS 0.00682 0.42795 8.21918
88 3QDW A2G 0.002757 0.462 8.39161
89 3QDY CBS 0.01042 0.41938 8.39161
90 3QDW NDG 0.01161 0.41718 8.39161
91 3QDY A2G GAL 0.02274 0.40931 8.39161
92 2XDQ MGX 0.03769 0.4045 8.41487
93 3SJ0 DXC 0.01469 0.41241 8.4507
94 1ZJ6 G3D 0.002197 0.41583 8.55615
95 1JGS SAL 0.001013 0.50573 8.69565
96 2VDJ HSE 0.004364 0.44409 8.73016
97 3SQG COM 0.01788 0.42839 8.73016
98 3O03 NAP 0.004209 0.4218 8.73016
99 3RGG AIR 0.005703 0.40445 8.73016
100 1XX4 BAM 0.004326 0.45214 8.81226
101 2J5S KTA 0.00009146 0.44564 8.91089
102 1UQX MMA 0.0002258 0.43251 8.91089
103 1HQL GLA MBG 0.006657 0.42844 8.91089
104 2BLE 5GP 0.003329 0.42713 8.91089
105 2BO4 FLC 0.009881 0.42045 8.91089
106 3MAG 3MA 0.03773 0.41111 8.91089
107 4RJK PYR 0.02326 0.40882 8.91089
108 1MZV AMP 0.005005 0.40667 8.91089
109 1JAC AMG 0.03746 0.41128 9.02256
110 1OGD RIP 0.006381 0.41207 9.16031
111 2GJ3 FAD 0.00001091 0.41895 9.16667
112 3ZZS TRP 0.00001047 0.40141 9.23077
113 3F81 STT 0.002541 0.46378 9.28962
114 4Q3F TLA 0.00003965 0.52182 9.40171
115 1BTN I3P 0.001438 0.50489 9.43396
116 3RF4 FUN 0.004437 0.41867 9.48276
117 2X2T GAL NGA 0.004351 0.45201 9.52381
118 1RYI GOA 0.02569 0.43014 9.52381
119 1AX2 NDG GAL 0.002788 0.42711 9.52381
120 2DWU DGL 0.003734 0.41657 9.52381
121 4IVG ANP 0.004555 0.41584 9.52381
122 4FGC PQ0 0.007641 0.41397 9.69697
123 1D09 PAL 0.002699 0.45201 9.80392
124 1OTH PAO 0.00009682 0.45691 9.90099
125 4WBD ADP 0.002736 0.4464 9.90099
126 4WBD CIT 0.00694 0.43434 9.90099
127 1H8P PC 0.009818 0.43418 9.90099
128 1I2B USQ 0.01028 0.43279 9.90099
129 1I2B UPG 0.01028 0.43279 9.90099
130 1I2B NAD 0.01028 0.43279 9.90099
131 1B63 ANP 0.00006743 0.43239 9.90099
132 4C6F DOR 0.002546 0.42301 9.90099
133 4OYA 1VE 0.0125 0.4222 9.90099
134 2Z9V PXM 0.004615 0.41796 9.90099
135 1R37 NAD 0.002384 0.41104 9.90099
136 1O5R FR9 0.02918 0.40841 9.90099
137 1XMV ADP 0.008822 0.40592 9.90099
138 2ZE3 AKG 0.00187 0.44042 10.1818
139 2ZO9 MLI 0.0003 0.45158 10.3175
140 3ZGE ASP 0.0217 0.41029 10.3175
141 2QDT I38 0.003336 0.40037 10.3175
142 3BRE C2E 0.02041 0.40036 10.3175
143 1SS4 GSH 0.001958 0.49527 10.4575
144 4JWX 1N4 0.001922 0.43386 10.7143
145 1YFZ IMP 0.01356 0.40316 10.7317
146 2FGQ MLT 0.0002809 0.4838 10.8911
147 3IHB GLU 0.006103 0.4302 10.8911
148 2W8Q SIN 0.009179 0.42194 10.8911
149 1Z45 GAL 0.004193 0.4197 10.8911
150 3TO7 COA 0.002296 0.41626 10.8911
151 3U1T MLI 0.01435 0.41288 11.1111
152 2JFV FLC 0.01169 0.41127 11.1111
153 4GJ3 0XP 0.01659 0.42008 11.2583
154 1Z42 HBA 0.00137 0.50019 11.8812
155 2VJJ RAM GLC GAL NAG NAG GLC 0.000651 0.4468 11.8812
156 4B9E FAH 0.002771 0.44615 11.8812
157 2QIA U20 0.001608 0.4348 11.8812
158 3LTW HLZ 0.006535 0.42262 11.8812
159 1NML CIT 0.003826 0.42136 11.8812
160 1H2B OCA 0.006803 0.41616 11.8812
161 1Z44 NPO 0.04333 0.41526 11.8812
162 2OWZ CIT 0.01041 0.41354 11.8812
163 4E28 9MZ 0.01783 0.40301 11.8812
164 2Q8M AMP 0.004805 0.40289 11.8812
165 4O8A 2OP 0.003535 0.45656 11.9048
166 1J2Z SOG 0.0005298 0.42663 11.9048
167 4W6Z ETF 0.02355 0.41493 11.9048
168 1UF5 CDT 0.003879 0.41102 11.9048
169 1P9B HDA 0.01137 0.40649 11.9048
170 2V5E SCR 0.03285 0.41433 12
171 1I9G SAM 0.002041 0.42521 12.1429
172 2VMD MBG 0.001836 0.47089 12.4514
173 4M7F BM3 0.004811 0.4172 12.6984
174 4NAO AKG 0.016 0.41067 12.6984
175 1RZM PEP 0.007677 0.40871 12.6984
176 4LCQ URQ 0.0113 0.4005 12.6984
177 4KCF AKM 0.0007655 0.44465 12.8713
178 1Y9Q MED 0.004813 0.42857 12.8713
179 3QV9 QV7 0.004801 0.42271 12.8713
180 4P9Z NMI PTR 02K ASN NH2 0.004125 0.42 12.8713
181 4KCF FMN 0.001731 0.41951 12.8713
182 1SC3 MLI 0.0155 0.41741 12.8713
183 2YP9 SIA CMO 0.001047 0.41617 12.8713
184 4ME6 ADP 0.01445 0.40196 12.8713
185 5DSC GLY 5CT GLY SER GLY 0.02343 0.40022 12.8713
186 1Y42 TYR 0.01236 0.40003 12.8713
187 3DUR KDO 0.008467 0.41204 13.3929
188 3EYK EYK 0.001378 0.45289 13.4921
189 2HW1 FRU 0.009078 0.41073 13.4921
190 3S9K CIT 0.0000215 0.61436 13.5593
191 3CBG 4FE 0.001698 0.48232 13.8614
192 1V1A KDG 0.00005358 0.44581 13.8614
193 4KCT PYR 0.001282 0.43534 13.8614
194 3I51 45C 0.001022 0.42845 13.8614
195 3CBG FER 0.02572 0.41297 13.8614
196 1QH9 LAC 0.01348 0.40848 13.8614
197 3UER BTU 0.004417 0.40429 13.8614
198 3UER TUR 0.004417 0.40429 13.8614
199 3Q9T FAY 0.005464 0.40278 13.8614
200 2BOI MFU 0.007026 0.41032 14.1593
201 1GSA ADP 0.0003596 0.4549 14.2857
202 1V5F TPP 0.0136 0.43301 14.2857
203 1V5F FAD 0.0136 0.43301 14.2857
204 1C3V PDC 0.005074 0.42167 14.2857
205 2Y7P SAL 0.004247 0.41947 14.2857
206 1GSA GSH 0.003789 0.41155 14.2857
207 1KOL NAD 0.005289 0.40114 14.2857
208 4LO6 SIA GAL 0.00001525 0.55669 14.8515
209 1OIK AKG 0.002957 0.43805 14.8515
210 2XBP ATP 0.001557 0.43 14.8515
211 3EW2 BTN 0.002621 0.42278 14.8515
212 1QO0 BMD 0.007216 0.42068 14.8515
213 2CE7 ADP 0.004306 0.40044 14.8515
214 1KC7 PPR 0.0009889 0.46692 15.0794
215 4MOB ADP 0.0001012 0.45203 15.0794
216 1T0S BML 0.004997 0.44124 15.0794
217 2Q8H TF4 0.00947 0.43498 15.0794
218 3GM5 CIT 0.01421 0.40746 15.0943
219 1H2M OGA 0.002375 0.44231 15.3846
220 3EJ0 11X 0.0001045 0.49052 15.8416
221 3TA2 AKG 0.00004479 0.46352 15.8416
222 1SAZ ACP 0.005394 0.42796 15.8416
223 1O7N IND 0.000353 0.41082 15.8416
224 1CKM GTP 0.00775 0.40372 15.8416
225 1WRA PC 0.004429 0.43668 15.873
226 1EDO NAP 0.0045 0.42747 15.873
227 3P7I P7I 0.005931 0.4134 15.873
228 4HZO COA 0.01115 0.40191 15.873
229 4DN8 BMA 0.001622 0.44973 16.0256
230 1WKL ATP 0.0001865 0.43515 16.0584
231 1WKL ADP 0.0006315 0.4172 16.0584
232 2HVK TBA 0.00896 0.41646 16.4384
233 1NU4 MLA 0.00004043 0.49601 16.4948
234 1ECM TSA 0.006514 0.40678 16.5138
235 4G28 0W8 0.005523 0.40968 16.6667
236 1Y2W NAG 0.00433 0.43063 16.8317
237 2GWD GLU 0.002924 0.42086 17.4603
238 1Y7P RIP 0.001599 0.45 17.8218
239 3IB9 BTN 0.003524 0.44485 17.8218
240 2IMP NAI 0.00288 0.43984 17.8218
241 1H8G CHT 0.007787 0.4568 17.8947
242 3I7S PYR 0.005509 0.43919 18.254
243 2YD6 FLC 0.008122 0.45189 18.3962
244 4NTD FAD 0.002536 0.41471 18.8119
245 2Q1A 2KT 0.01379 0.40804 18.8119
246 2XRH NIO 0.001246 0.46227 19
247 2ZWS PLM 0.007562 0.4575 19.0476
248 1ZZ7 S0H 0.002458 0.4294 19.0476
249 1RY2 AMP 0.001134 0.41079 19.0476
250 1H2K OGA 0.002604 0.44053 19.5122
251 3CL7 HYN 0.0002506 0.431 19.802
252 2NLI LAC 0.004423 0.41631 19.802
253 2NLI FMN 0.004423 0.41631 19.802
254 2NCD ADP 0.01178 0.40582 19.802
255 1YHM AHD 0.00452 0.42385 19.8413
256 1OGZ EQU 0.002049 0.41697 20
257 1A5Z OXM 0.0002889 0.50102 20.7921
258 3KJQ B94 0.0009674 0.42936 21.0526
259 2F2U M77 0.006651 0.40182 21.6418
260 1T3D CYS 0.0003588 0.48736 21.7822
261 1HSJ GLC 0.0346 0.42075 21.7822
262 1MG1 MAL 0.0007757 0.41096 21.7822
263 1P72 THM 0.009309 0.4052 21.7822
264 2VAR AMP 0.005462 0.40518 22.2222
265 2VAR KDG 0.005143 0.40177 22.2222
266 1A8S PPI 0.0003295 0.45001 22.7723
267 4QVH FLC 0.03625 0.42231 22.7723
268 1TDF FAD 0.006917 0.40659 22.7723
269 3CH5 GDP 0.002759 0.41206 23.0159
270 2XI7 XI7 0.006463 0.46127 23.3696
271 9LDB OXM 0.01633 0.43048 23.7624
272 2FVK DUC 0.00836 0.41277 23.7624
273 1NVU GTP 0.000906 0.44541 23.8095
274 4TSK NDP 0.001485 0.43894 23.8095
275 4DYO SD4 0.001254 0.43574 23.8095
276 4Q3S X7A 0.0003546 0.40358 23.8095
277 4LFL TG6 0.001677 0.42529 24.6032
278 4F4S EFO 0.01035 0.40327 25
279 3TFC PEP 0.007145 0.41001 25.3968
280 2EB5 OXL 0.0009097 0.46097 25.7426
281 2AEB ABH 0.000379 0.42679 26.1905
282 1ULE GLA GAL NAG 0.03514 0.40005 26.7327
283 1UFY MLI 0.006057 0.4241 27.8689
284 1Q3Q ANP 0.00108 0.44416 28.5714
285 4GQB 0XU 0.003462 0.42192 28.5714
286 3K5X P8D 0.003429 0.41312 29.703
287 1D3V ABH 0.000242 0.40016 30.1587
288 1TV5 N8E 0.001987 0.40031 32.6733
289 4N02 FNR 0.00002904 0.49956 33.3333
290 2ZYF AKG 0.006454 0.40694 34.6535
291 1O9U ADZ 0.01536 0.42434 38.8889
292 1GPJ CIT 0.008146 0.41832 42.0635
293 3KPE TM3 0.006332 0.42323 48.7179
Pocket No.: 2; Query (leader) PDB : 4UBP; Ligand: HAE; Similar sites found: 1
This union binding pocket(no: 2) in the query (biounit: 4ubp.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3URB DPF 0.003501 0.43255 13.4921
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