Receptor
PDB id Resolution Class Description Source Keywords
3QVL 1.82 Å EC: 7.-.-.- ALLANTOIN RACEMASE FROM KLEBSIELLA PNEUMONIAE KLEBSIELLA PNEUMONIAE SUBSP. PNEUMONIAORGANISM_TAXID: 272620 ISOMERASE
Ref.: CHARACTERIZATION OF THE STRUCTURE AND FUNCTION OF K PNEUMONIAE ALLANTOIN RACEMASE. J.MOL.BIOL. V. 410 447 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5HY A:1;
B:1;
Valid;
Valid;
none;
none;
submit data
158.112 C5 H6 N2 O4 C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QVL 1.82 Å EC: 7.-.-.- ALLANTOIN RACEMASE FROM KLEBSIELLA PNEUMONIAE KLEBSIELLA PNEUMONIAE SUBSP. PNEUMONIAORGANISM_TAXID: 272620 ISOMERASE
Ref.: CHARACTERIZATION OF THE STRUCTURE AND FUNCTION OF K PNEUMONIAE ALLANTOIN RACEMASE. J.MOL.BIOL. V. 410 447 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 3QVL - 5HY C5 H6 N2 O4 C([C@@H]1C....
2 3QVK - 2AL C4 H4 N4 O3 C1(=O)C(=N....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 3QVL - 5HY C5 H6 N2 O4 C([C@@H]1C....
2 3QVK - 2AL C4 H4 N4 O3 C1(=O)C(=N....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 3QVL - 5HY C5 H6 N2 O4 C([C@@H]1C....
2 3QVK - 2AL C4 H4 N4 O3 C1(=O)C(=N....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5HY; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 5HY 1 1
2 DI6 0.540541 0.93617
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QVL; Ligand: 5HY; Similar sites found: 264
This union binding pocket(no: 1) in the query (biounit: 3qvl.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4PNO U5P 0.0000007471 0.59068 None
2 1UO5 PIH 0.0253 0.45853 None
3 1G8S MET 0.007969 0.45129 None
4 3UEC ALA ARG TPO LYS 0.01332 0.44588 None
5 2IYG FMN 0.01562 0.41452 None
6 4IEN GDP 0.001711 0.40878 None
7 3KMT SAH 0.02161 0.40495 None
8 1YRX FMN 0.02288 0.40391 None
9 3ZZS TRP 0.000003345 0.40366 None
10 2C2A ADP 0.0161 0.40361 None
11 1FNZ A2G 0.0001667 0.46364 0.843882
12 1SC3 MLI 0.02826 0.43463 1.1236
13 1F1V DHY 0.02408 0.41395 1.22449
14 2Y6P CTP 0.0374 0.40154 1.28205
15 3HCH RSM 0.006592 0.4251 1.36986
16 1JH7 UVC 0.00000992 0.44672 1.5873
17 1A5Z OXM 0.00158 0.50126 2.04082
18 1XX4 BAM 0.002811 0.46449 2.04082
19 1A5Z FBP 0.0003143 0.46214 2.04082
20 4LHM AZZ 0.01023 0.44052 2.04082
21 3QV9 QV7 0.01527 0.43213 2.04082
22 3SHR CMP 0.008058 0.43107 2.04082
23 1RP0 AHZ 0.00001643 0.42252 2.04082
24 1V8K ANP 0.0005725 0.41795 2.04082
25 1UF5 CDT 0.02625 0.4084 2.04082
26 1X1T NAD 0.0001351 0.40303 2.04082
27 3F81 STT 0.009152 0.46798 2.18579
28 1Q11 TYE 0.003143 0.45939 2.44898
29 1BGV GLU 0.000006545 0.45153 2.44898
30 1I0Z OXM 0.02438 0.4444 2.44898
31 3DGB MUC 0.007422 0.42839 2.44898
32 3O2K QRP 0.0181 0.41556 2.44898
33 1MOQ GLP 0.009475 0.40945 2.44898
34 3S9K CIT 0.003649 0.50857 2.54237
35 2Q37 3AL 0.01119 0.41203 2.76243
36 1G41 ADP 0.0000000000696 0.51011 2.85714
37 1FX8 BOG 0.0003188 0.47111 2.85714
38 4KCT FDP 0.00114 0.46318 2.85714
39 4B9E FAH 0.01054 0.45111 2.85714
40 1T26 NAI 0.000007615 0.44531 2.85714
41 1T26 GBD 0.000007615 0.44531 2.85714
42 3MD0 GDP 0.005595 0.44273 2.85714
43 4M5P MLA 0.03839 0.44001 2.85714
44 1V6A TRE 0.01234 0.43659 2.85714
45 1XMV ADP 0.000002376 0.42629 2.85714
46 4M37 SAH 0.004548 0.41834 2.85714
47 3CQ5 PMP 0.02173 0.41598 2.85714
48 1SQ5 PAU 0.02671 0.41598 2.85714
49 2NVK NAP 0.03585 0.40995 2.85714
50 4M5P FMN 0.006796 0.4086 2.85714
51 1SQ5 ADP 0.02212 0.40801 2.85714
52 3P7I P7I 0.04896 0.40353 2.85714
53 1DL5 SAH 0.02445 0.4 2.85714
54 2GJN FMN 0.004055 0.40482 3.04878
55 4M7F BM3 0.0001049 0.52801 3.09735
56 3IJH KO2 0.02662 0.42277 3.09735
57 3R51 MMA 0.04014 0.4323 3.125
58 4DN8 BMA 0.0005232 0.50983 3.20513
59 1Y0L HAN 0.001411 0.52264 3.26531
60 1E4I NFG 0.000007621 0.49218 3.26531
61 3ZPG 5GP 0.007652 0.47228 3.26531
62 1TV5 ORO 0.001129 0.45157 3.26531
63 4A8T PAO 0.00000001761 0.44721 3.26531
64 1Q3Q ANP 0.0000009193 0.44097 3.26531
65 3VOZ 04A 0.002141 0.43839 3.26531
66 1JQN DCO 0.00008707 0.43635 3.26531
67 2BLE 5GP 0.000002765 0.43255 3.26531
68 3I51 45C 0.006725 0.43022 3.26531
69 3NFZ 3NF 0.01421 0.41628 3.26531
70 1QDS PGA 0.02251 0.41136 3.26531
71 1B5E DCM 0.03102 0.40891 3.26531
72 2Z9V PXM 0.03912 0.40815 3.26531
73 3K37 BCZ 0.0001427 0.40534 3.26531
74 2YYJ FAD 0.0002148 0.40381 3.26531
75 2YYJ 4HP 0.0002148 0.40381 3.26531
76 1TV5 FMN 0.000223 0.40334 3.26531
77 4A3R CIT 0.000004929 0.40125 3.26531
78 3QP4 HL0 0.01994 0.40308 3.2967
79 2FR6 URI 0.01609 0.40052 3.42466
80 3RF4 FUN 0.008733 0.43872 3.44828
81 1XIU REA 0.01704 0.40263 3.47826
82 2JBH 5GP 0.002356 0.45971 3.55556
83 5D6C 57S 0.006277 0.48112 3.57143
84 1Y7P RIP 0.01573 0.43662 3.58744
85 3NJQ NJQ 0.0004545 0.43351 3.62694
86 1EJE FMN 0.009516 0.40938 3.64583
87 2ZWS PLM 0.00904 0.48549 3.67347
88 1WVC CTP 0.0000002121 0.47688 3.67347
89 4P87 4NP 0.0002599 0.44153 3.67347
90 2F2U M77 0.004734 0.44124 3.67347
91 4JWX 1N4 0.02033 0.42155 3.67347
92 2B7N NTM 0.03027 0.41774 3.67347
93 3FPZ AHZ 0.00007827 0.41285 3.67347
94 4JP3 CIT 0.02802 0.40357 3.67347
95 4Q3S X7A 0.003493 0.40287 3.67347
96 1J2Z SOG 0.02076 0.40076 3.67347
97 1FW1 GSH 0.006302 0.42735 3.7037
98 1LNX URI 0.01061 0.41348 3.7037
99 1VE3 SAM 0.007946 0.41242 3.96476
100 1ZFJ IMP 0.0000008182 0.47044 4.08163
101 1LTH NAD 0.000001272 0.4333 4.08163
102 2GGH NLQ 0.0001079 0.42758 4.08163
103 4COQ SAN 0.03815 0.41735 4.08163
104 3DG6 MUC 0.01178 0.41599 4.08163
105 3A9Y CYS 0.008762 0.41548 4.08163
106 1E5F PLP 0.01077 0.41401 4.08163
107 1B63 ANP 0.004651 0.41153 4.08163
108 3L02 SN0 0.0009865 0.40807 4.08163
109 3L02 CP 0.0009865 0.40807 4.08163
110 2Q28 ADP 0.01038 0.40479 4.08163
111 3WMX THR 0.02096 0.40017 4.08163
112 1RSD PSB 0.0001384 0.43884 4.13223
113 2HNK SAH 0.01138 0.40328 4.1841
114 3QDY A2G GAL 0.03205 0.43169 4.1958
115 3QDT A2G GAL 0.03779 0.42783 4.1958
116 2NZ2 CIR 0.000003854 0.50196 4.4898
117 3K3G MMU 0.0004528 0.50191 4.4898
118 2NZ2 ASP 0.00326 0.45865 4.4898
119 2YP9 SIA CMO 0.003188 0.43349 4.4898
120 1K27 MTM 0.0001425 0.43317 4.4898
121 1K6M AGS 0.004116 0.41664 4.4898
122 2RCN GDP 0.03184 0.40466 4.4898
123 4BPM GSH 0.0002338 0.44666 4.49438
124 2WMC MGP 0.01326 0.41908 4.49438
125 1UGX GAL MGC 0.00002719 0.46584 4.51128
126 1OGD RIP 0.006336 0.44522 4.58015
127 3CH5 GDP 0.00005819 0.44147 4.62963
128 1T0S BML 0.009211 0.46063 4.65116
129 1VQ2 DDN 0.0000003351 0.45509 4.66321
130 2W24 LYS 0.00141 0.41145 4.66667
131 4TMK T5A 0.000004056 0.46027 4.69484
132 4F8L GAL 0.02324 0.46076 4.82759
133 1VCO GLN 0.00004781 0.46583 4.89796
134 3VGL ANP 0.000006699 0.45461 4.89796
135 3VGL BGC 0.0001149 0.44598 4.89796
136 2WL9 MBD 0.0003415 0.44473 4.89796
137 4M51 BEZ 0.04031 0.42631 4.89796
138 3A1I UNU 0.01079 0.42549 4.89796
139 2ZJF BSU 0.01429 0.4201 4.89796
140 3P3N AKG 0.04065 0.41596 4.89796
141 4IVG ANP 0.000009968 0.41199 4.89796
142 2GWD GLU 0.03798 0.40488 4.89796
143 3BY8 MLT 0.03089 0.42701 4.92958
144 1F7K UMP 0.007052 0.40072 5.14706
145 3NGU ADP 0.004351 0.43405 5.29801
146 1O9U ADZ 0.008508 0.46973 5.30612
147 4QDF 30Q 0.0005029 0.43042 5.30612
148 2EB5 OXL 0.03091 0.42195 5.30612
149 4CCO OGA 0.03212 0.41221 5.30612
150 1E4E PHY 0.01451 0.40872 5.30612
151 2RHQ GAX 0.00588 0.40785 5.30612
152 3D2Y AH0 ALA FGA LYS 0.01227 0.4051 5.30612
153 1F5F DHT 0.004787 0.42454 5.36585
154 1Y1A GSH 0.00901 0.48936 5.46448
155 1MZV AMP 0.02211 0.41171 5.53191
156 4FUA PGH 0.0004279 0.43438 5.71429
157 4DA6 GA2 0.000002117 0.43081 5.71429
158 1A27 EST 0.01204 0.41202 5.71429
159 3GJB AKG 0.02816 0.41084 5.71429
160 3I8P 840 0.01385 0.40954 5.71429
161 1V5F FAD 0.001392 0.40615 5.71429
162 1V5F TPP 0.001392 0.40615 5.71429
163 2PN6 GLN 0.00001009 0.42906 6
164 1CR1 TTP 0.000002585 0.44094 6.08108
165 3RO7 TDR 0.000001449 0.46364 6.12245
166 4WVH ASP HIS ASP ALA HIS ALA 0.002785 0.45642 6.12245
167 1JN2 SFP 0.00157 0.45249 6.12245
168 2Z5Y HRM 0.0001418 0.44309 6.12245
169 1G6O ADP 0.000004093 0.42458 6.12245
170 1Z34 2FD 0.0000003274 0.44474 6.38298
171 3TKA CTN 0.0286 0.45195 6.53061
172 2J5S KTA 0.006735 0.4152 6.53061
173 2GJ3 FAD 0.00000005974 0.48448 6.66667
174 4K30 NLG 0.01986 0.41378 6.875
175 1XE7 GUN 0.01088 0.46384 6.89655
176 2ZJ5 ADP 0.005337 0.45409 6.93878
177 4HE2 AMP 0.0001505 0.43563 6.93878
178 4JCA CIT 0.006629 0.48409 7.18563
179 1WKL ADP 0.0000002 0.48012 7.29927
180 1DXY NAD 0.0000003291 0.47714 7.34694
181 4G1V FAD 0.00001667 0.43763 7.34694
182 1W31 SHO 0.0000009805 0.43202 7.34694
183 2O2C G6Q 0.00989 0.41551 7.34694
184 1IXI 2HP 0.01687 0.40345 7.34694
185 2JFV FLC 0.00813 0.45086 7.7551
186 1NNS ASP 0.03723 0.40163 7.7551
187 5T63 ALA ALA ALA ALA 0.00004274 0.48494 8.16327
188 1JQ5 NAD 0.000002118 0.47484 8.16327
189 4OB6 S2T 0.002297 0.44129 8.16327
190 4IMG NGF 0.007274 0.41063 8.16327
191 1EDO NAP 0.00004029 0.41359 8.19672
192 4EXO PYR 0.009323 0.46035 8.21918
193 1O6B ADP 0.0000001431 0.44454 8.28402
194 5DTF 5CT 0.001447 0.5076 8.41121
195 5DS8 GLY 5CT GLY ALA 0.002559 0.49017 8.41121
196 43CA NPO 0.01455 0.4773 8.57143
197 1QD0 RR6 0.0287 0.40311 8.59375
198 3UXL CFI 0.00006123 0.41748 8.61619
199 1MVQ MMA 0.00002882 0.45749 8.8983
200 3UC5 ATP 0.00000001436 0.45709 8.9172
201 1XP8 AGS 0.000003509 0.43949 8.97959
202 2BOI MFU 0.009801 0.43638 8.97959
203 2VDJ HSE 0.03268 0.43123 8.97959
204 1WRA PC 0.04803 0.41702 8.97959
205 1EXB NDP 0.0000982 0.40624 8.97959
206 3K9W 4PS 0.000002794 0.45665 9.09091
207 3K9W ADE 0.000002794 0.45665 9.09091
208 1OFH ADP 0.0000004387 0.44917 9.1954
209 1NU4 MLA 0.004005 0.50672 9.27835
210 4RJK PYR 0.01811 0.44498 9.38776
211 1T10 F6P 0.009192 0.44275 9.38776
212 3LTW HLZ 0.01004 0.44632 9.79592
213 3JQ3 ADP 0.009999 0.42694 9.79592
214 2NLI FMN 0.000004234 0.41983 9.79592
215 2NLI LAC 0.000004234 0.41983 9.79592
216 2PP3 LGT 0.000002501 0.41859 9.79592
217 1PJ6 FOL 0.00004291 0.41609 9.79592
218 4AF0 IMP 0.00002324 0.40207 9.79592
219 4NTX AMR 0.01174 0.43512 10
220 2Y7P SAL 0.02491 0.41741 10.0917
221 3V91 UPG 0.00005323 0.4041 10.3093
222 3EW2 BTN 0.03901 0.40435 10.3704
223 1BTN I3P 0.02773 0.46008 10.3774
224 1ONX ASP 0.00003506 0.47028 10.6122
225 1YBQ BDH 0.00003507 0.44133 10.6122
226 3TFC PEP 0.04019 0.4076 10.6122
227 2E1A MSE 0.009135 0.43309 10.6667
228 4LKK SIA GAL 0.01095 0.40701 10.7143
229 2ET1 GLV 0.00001717 0.44037 10.9453
230 2Q8H TF4 0.02036 0.44875 11.0204
231 4N02 FNR 0.000002452 0.42716 11.0204
232 1NVV GNP 0.000008447 0.4078 11.0204
233 1JA9 NDP 0.0001063 0.40393 11.0204
234 1NVU GTP 0.00003774 0.40357 11.0204
235 3FN0 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.009005 0.44866 11.3208
236 1A8S PPI 0.0000978 0.51191 11.4286
237 2ZO9 MLI 0.002183 0.45353 11.4286
238 4MOB ADP 0.002452 0.43807 11.4286
239 2QV7 ADP 0.008718 0.41774 11.4286
240 1SAZ ACP 0.000002465 0.44663 12.0735
241 1LDM NAD 0.00003102 0.41284 12.2449
242 3NOJ PYR 0.006236 0.44814 12.605
243 2WLT ASP 0.001198 0.41369 12.6531
244 1Y9Q MED 0.03331 0.42031 13.0208
245 5DRN 5CT 0.0002051 0.56454 13.0233
246 4HPP GLU 0.000000134 0.50947 13.0612
247 1RZM PEP 0.01749 0.42461 13.0612
248 1P4C FMN 0.00002252 0.41771 13.0612
249 2GN2 C5P 0.0004094 0.46682 13.8776
250 3KJQ B94 0.01117 0.42078 14.0244
251 5HTX ADP 0.02733 0.4486 14.6939
252 1KW6 BPY 0.00007449 0.40257 14.6939
253 3GTD MLI 0.04273 0.41043 15.102
254 3PHQ KDO 0.0007966 0.56151 15.3153
255 2C9O ADP 0.0001977 0.42892 15.5102
256 1GJW GLC 0.02171 0.43494 15.9184
257 2VVT DGL 0.007354 0.40562 15.9184
258 3MMR ABH 0.0000002512 0.45097 17.1429
259 2BMK PDD 0.02326 0.4307 17.2566
260 1PEA ACM 0.007843 0.46434 18.3673
261 1QO0 BMD 0.009698 0.44706 18.3673
262 1YBH FAD 0.000272 0.40385 18.3673
263 2RDT FMN 0.00002691 0.40677 20.4082
264 4GQB 0XU 0.000004273 0.42196 27.2727
Pocket No.: 2; Query (leader) PDB : 3QVL; Ligand: 5HY; Similar sites found: 66
This union binding pocket(no: 2) in the query (biounit: 3qvl.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO4 PIH 0.04235 0.43061 None
2 3Q2I HP7 0.0002897 0.40828 1.22449
3 4PB2 5UD 0.0005877 0.44715 1.63265
4 2JEN GLC GLC XYS XYS 0.0001307 0.40291 1.63265
5 3GM5 CIT 0.006829 0.44682 1.88679
6 2X61 NGA GAL SIA 0.00007763 0.41969 2.04082
7 2X61 CH 0.00004978 0.40638 2.04082
8 1A5Z NAD 0.00001355 0.40548 2.04082
9 3MAG 3MA 0.04623 0.42842 2.44898
10 1Y75 NAG 0.01645 0.41412 2.54237
11 1GSA GSH 0.0000009464 0.451 2.85714
12 1Y42 TYR 0.009173 0.43007 2.85714
13 4KCT PYR 0.0132 0.41837 2.85714
14 1BDB NAD 0.0004275 0.40976 2.85714
15 2TOH HBI 0.000002592 0.40477 2.85714
16 1GSA ADP 0.0002246 0.4003 2.85714
17 1TV5 A26 0.0003132 0.44448 3.26531
18 1I2B UPG 0.0003011 0.43604 3.26531
19 1I2B NAD 0.0003011 0.43604 3.26531
20 1I2B USQ 0.0003011 0.43604 3.26531
21 1H0C AOA 0.02007 0.42944 3.26531
22 1KPH SAH 0.02242 0.40793 3.26531
23 1TV5 N8E 0.007444 0.40576 3.26531
24 4CMF PXG 0.0001981 0.40366 3.26531
25 2Q09 DI6 0.0339 0.40013 3.26531
26 2FH5 GTP 0.00004302 0.40586 3.27103
27 2FR6 CTN 0.004255 0.41489 3.42466
28 3MB5 SAM 0.00008735 0.41258 3.67347
29 2D1S SLU 0.04192 0.40281 3.67347
30 4QCK ASD 0.003214 0.40007 3.67347
31 3O03 NAP 0.00005737 0.42307 4.08163
32 3FSJ D7K 0.0004169 0.40864 4.08163
33 3QDY CBS 0.03379 0.41797 4.1958
34 3OIG NAD 0.00002938 0.43244 4.4898
35 2P2V CSF 0.000004789 0.41243 4.4898
36 1UOU CMU 0.01746 0.4015 4.4898
37 3SIX GDP 0.007266 0.42102 4.84848
38 3PC3 P1T 0.0008777 0.4326 4.89796
39 2H6B 3C4 0.0001576 0.40997 4.89796
40 4N7C AEF 0.02763 0.42241 5.11364
41 2IMP NAI 0.0003847 0.41499 5.30612
42 2HFK E4H 0.006256 0.43763 5.71429
43 3SUC ATP 0.0000129 0.41838 5.71429
44 4DYO SD4 0.006046 0.43335 6.12245
45 2NCD ADP 0.01408 0.42638 6.12245
46 3I0O SMI 0.03106 0.41014 6.12245
47 4EKQ NPO 0.0206 0.40303 6.41711
48 4KCF AKM 0.000204 0.40334 6.93878
49 1WKL ATP 0.0000009149 0.42115 7.29927
50 1ULE GLA GAL NAG 0.02948 0.4159 7.33333
51 2BGM NAJ 0.0003578 0.40261 7.34694
52 2HMT NAI 0.00005636 0.41523 9.02778
53 1RM4 NDP 0.0404 0.4013 9.79592
54 2QCX PF1 0.03532 0.40749 11.0204
55 4PVD NDP 0.03366 0.40428 11.4286
56 4G4S LDZ 0.01221 0.40089 11.8367
57 1F8F NAD 0.0001379 0.41145 12.6531
58 1RZM E4P 0.03136 0.41962 13.0612
59 3O7J 2AL 0.01275 0.40503 15.3439
60 3KPE TM3 0.03326 0.41332 15.3846
61 2O66 FLC 0.04059 0.4046 15.5556
62 2FWP ICR 0.000003285 0.42704 15.847
63 1QCA FUA 0.000006843 0.4536 15.9624
64 1OD6 PNS 0.0001173 0.41037 20
65 2RDT 2RD 0.000665 0.40182 20.4082
66 2FYU FDN 0.004585 0.41367 32.0513
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