Receptor
PDB id Resolution Class Description Source Keywords
2CW6 2.1 Å EC: 4.1.3.4 CRYSTAL STRUCTURE OF HUMAN HMG-COA LYASE: INSIGHTS INTO CATALYSIS AND THE MOLECULAR BASIS FOR H YDROXYMETHYLGLUTARIC ACIDURIA HOMO SAPIENS HMG-COA LYASE KETOGENIC ENZYME
Ref.: CRYSTAL STRUCTURE OF HUMAN 3-HYDROXY-3-METHYLGLUTARYL-COA LYASE: INSIGHTS INTO CATALYSIS AND THE MOLECULAR BASIS FOR HYDROXYMETHYLGLUTARIC ACIDURIA J.BIOL.CHEM. V. 281 7526 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3HG A:399;
Valid;
none;
submit data
148.114 C5 H8 O5 C(C(C...
MG A:401;
B:404;
C:403;
D:405;
E:402;
F:406;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CW6 2.1 Å EC: 4.1.3.4 CRYSTAL STRUCTURE OF HUMAN HMG-COA LYASE: INSIGHTS INTO CATALYSIS AND THE MOLECULAR BASIS FOR H YDROXYMETHYLGLUTARIC ACIDURIA HOMO SAPIENS HMG-COA LYASE KETOGENIC ENZYME
Ref.: CRYSTAL STRUCTURE OF HUMAN 3-HYDROXY-3-METHYLGLUTARYL-COA LYASE: INSIGHTS INTO CATALYSIS AND THE MOLECULAR BASIS FOR HYDROXYMETHYLGLUTARIC ACIDURIA J.BIOL.CHEM. V. 281 7526 2006
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3MP5 - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
2 2CW6 - 3HG C5 H8 O5 C(C(CC(=O)....
3 3MP3 - HGG C26 H42 N7 O20 P3 S CC(C)(CO[P....
70% 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 3MP5 - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
2 2CW6 - 3HG C5 H8 O5 C(C(CC(=O)....
3 3MP3 - HGG C26 H42 N7 O20 P3 S CC(C)(CO[P....
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 3MP5 - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
2 2CW6 - 3HG C5 H8 O5 C(C(CC(=O)....
3 3MP3 - HGG C26 H42 N7 O20 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3HG; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 3HG 1 1
2 3HR 0.55 0.7
3 3HL 0.55 0.7
4 MLT 0.52381 0.761905
5 LMR 0.52381 0.761905
6 DMR 0.52381 0.761905
7 GVM 0.461538 0.615385
8 TRC 0.454545 0.7
9 ICT 0.423077 0.772727
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CW6; Ligand: 3HG; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 2cw6.bio5) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3HIW C2X 0.01558 0.41658 2.3166
2 4D42 NAP 0.02044 0.42418 2.48227
3 4D42 W0I 0.02044 0.42418 2.48227
4 1VB9 GLC GLC GLC GLC GLC GLC 0.01103 0.40907 2.68456
5 1XIM XYL 0.02459 0.40036 2.68456
6 1KUV CA5 0.04016 0.40256 6.76329
7 1SR9 KIV 0.0003046 0.45831 7.04698
8 3U6W KIV 0.00032 0.4586 7.71812
9 1ZH8 NAP 0.03319 0.40372 9.70588
10 3BLI ACO 0.00001611 0.56656 14.4295
11 3BLI PYR 0.00001143 0.54231 14.4295
Pocket No.: 2; Query (leader) PDB : 2CW6; Ligand: 3HG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2cw6.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2CW6; Ligand: 3HG; Similar sites found: 241
This union binding pocket(no: 3) in the query (biounit: 2cw6.bio4) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1JGS SAL 0.003747 0.43619 None
2 3HY3 10F 0.03305 0.41123 None
3 1H8G CHT 0.01564 0.40511 None
4 3S9K CIT 0.01418 0.40297 None
5 1BTN I3P 0.01755 0.40118 None
6 3IL6 B83 0.01347 0.42638 1.00671
7 1NX4 AKG 0.00169 0.44875 1.0989
8 3BL6 FMC 0.0009504 0.48216 1.30435
9 1Q3Q ANP 0.03534 0.43877 1.34228
10 2WM1 13P 0.004694 0.43085 1.34228
11 3CXO 1N5 0.02114 0.43045 1.34228
12 3DCM SAM 0.02223 0.41536 1.5625
13 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.0133 0.4506 1.67785
14 2PT9 2MH 0.01477 0.4421 1.67785
15 2PT9 S4M 0.01936 0.42609 1.67785
16 4R33 SAH 0.001558 0.49257 2.01342
17 4R33 TRP 0.001558 0.49257 2.01342
18 2NW9 FT6 0.006847 0.42006 2.01342
19 3HZL 6PC 0.008205 0.40175 2.01342
20 3GEG NAD 0.01871 0.42954 2.02429
21 1XNK XS2 0.008875 0.42972 2.04082
22 1F74 NAY 0.0006402 0.48611 2.04778
23 2YCJ C2F 0.01066 0.42367 2.21402
24 3QQA TCH 0.003593 0.4589 2.31481
25 2J8Z NAP 0.000293 0.5248 2.34899
26 3Q9T FAY 0.02001 0.43912 2.34899
27 3E4O SIN 0.005435 0.4248 2.34899
28 4USQ FAD 0.03625 0.42124 2.34899
29 3AHC TPP 0.04062 0.41426 2.34899
30 3VPD ANP 0.001166 0.48178 2.4911
31 3N5O GSH 0.01864 0.41749 2.55319
32 2C4I BTN 0.008933 0.42958 2.58303
33 1SS4 CIT 0.008965 0.43106 2.61438
34 3P0K FAD 0.02894 0.41272 2.63158
35 1UJ5 5RP 0.02254 0.40548 2.64317
36 1P9P SAH 0.03296 0.40982 2.68199
37 4GYW UDP 0.00368 0.47165 2.68456
38 4IVG ANP 0.003211 0.46309 2.68456
39 3OZG SSI 0.00224 0.45928 2.68456
40 2WQP WQP 0.006658 0.4515 2.68456
41 2QQF A1R 0.01054 0.43975 2.68456
42 1I2B UPG 0.03256 0.43946 2.68456
43 1I2B NAD 0.03256 0.43946 2.68456
44 1I2B USQ 0.03256 0.43946 2.68456
45 4ARF IP8 GLY PRO ALA 0.01157 0.424 2.68456
46 1NOW IFG 0.008714 0.41511 2.68456
47 3FED BIX 0.02604 0.40837 2.68456
48 2J0W ADP 0.03687 0.40076 2.68456
49 2YD6 FLC 0.009044 0.44005 2.83019
50 3BHO B4P 0.01083 0.40418 2.88462
51 1TU3 GNP 0.02456 0.42073 2.92398
52 2IUW AKG 0.009049 0.41998 2.94118
53 3S2Y FMN 0.03233 0.40178 3.01508
54 2HGZ PBF 0.001992 0.47536 3.02013
55 1R27 MGD 0.009518 0.45442 3.02013
56 2HGS ADP 0.007395 0.44298 3.02013
57 3JDW ORN 0.006166 0.43755 3.02013
58 9LDB OXM 0.005024 0.42001 3.02013
59 9LDT OXM 0.005814 0.41701 3.02013
60 2HGS GSH 0.01972 0.41048 3.02013
61 1R37 ETX 0.0131 0.40363 3.02013
62 1OMZ UD2 0.02385 0.43946 3.07167
63 2OI2 DP6 0.02434 0.40384 3.08219
64 1GVF PGH 0.02056 0.40018 3.14685
65 3JQM GTP 0.005629 0.4299 3.18471
66 1TRD PGH 0.02804 0.4008 3.2
67 4IS0 1R4 0.001809 0.47402 3.3195
68 4IS0 GDS 0.0213 0.41275 3.3195
69 1IYE PGU 0.003676 0.4704 3.3557
70 4NTD FAD 0.009117 0.4575 3.3557
71 4OYA 1VE 0.03786 0.45408 3.3557
72 1HEX NAD 0.006834 0.45232 3.3557
73 2AEB ABH 0.01867 0.43614 3.3557
74 2ZJ3 G6P 0.01287 0.42736 3.3557
75 2OZE AGS 0.02012 0.41582 3.3557
76 3DDN HPV 0.008522 0.41556 3.3557
77 4NES UD1 0.02498 0.41108 3.3557
78 4W6Z ETF 0.006821 0.40537 3.3557
79 2I4O ATP 0.02352 0.40232 3.3557
80 4NES UDP 0.03652 0.40097 3.3557
81 4G10 GSH 0.01743 0.41517 3.39623
82 4LSJ LSJ 0.01506 0.42563 3.48837
83 1BGQ RDC 0.0006716 0.50291 3.55556
84 3MBG FAD 0.0003556 0.51542 3.59712
85 1T8U UAP SGN IDS SGN 0.03037 0.42931 3.67647
86 1GAF NPE 0.02402 0.41448 3.68664
87 3FPZ AHZ 0.02363 0.45894 3.69128
88 3Q3C NAD 0.04139 0.43224 3.69128
89 4DXJ 0M9 0.006738 0.42874 3.69128
90 1FP1 HCC 0.01675 0.41982 3.69128
91 1O9U ADZ 0.007183 0.40436 3.69128
92 1WRA PC 0.001759 0.40279 3.69128
93 1XHL TNE 0.002493 0.43736 3.7037
94 3H22 B53 0.004741 0.43613 3.7037
95 3ZLM ANP 0.02678 0.40955 3.7234
96 2B82 ADN 0.003821 0.45577 3.79147
97 1Y1A GSH 0.007224 0.42843 3.82514
98 1R0X ATP 0.01211 0.44555 3.84615
99 1II5 GLU 0.01385 0.40556 3.86266
100 3ACC 5GP 0.006696 0.42627 3.8674
101 3U5S FAD 0.03568 0.40651 3.96825
102 1KOL NAD 0.002748 0.48318 4.02685
103 1OTH PAO 0.002693 0.47878 4.02685
104 4GQB 0XU 0.00725 0.47435 4.02685
105 3CL7 HYN 0.004963 0.45505 4.02685
106 1GSA ADP 0.02094 0.4458 4.02685
107 1GSA GSH 0.009211 0.43287 4.02685
108 3LIH RAF 0.01294 0.42547 4.02685
109 4I71 AGV 0.02147 0.41439 4.02685
110 4O8A 2OP 0.006315 0.40688 4.02685
111 1NZY BCA 0.001994 0.48006 4.08922
112 4F8L GAL 0.01007 0.41471 4.13793
113 5YAS FAC 0.001761 0.45695 4.28016
114 3KJI ADP 0.002866 0.45399 4.33071
115 4LWA Q13 0.001156 0.50666 4.36242
116 1UXG NAD 0.005307 0.4701 4.36242
117 1UXG FUM 0.005307 0.4701 4.36242
118 3ZY6 GFB 0.005239 0.44884 4.36242
119 1RY2 AMP 0.007253 0.44812 4.36242
120 1UBY DMA 0.007419 0.43562 4.36242
121 4M2K PLP 0.008094 0.42231 4.36242
122 2G36 TRP 0.01616 0.40239 4.36242
123 3U7Y FLC 0.0272 0.40193 4.36681
124 4A3X LAT 0.004402 0.41395 4.40529
125 4DL8 UMP AF3 PO4 0.005478 0.44606 4.48276
126 2FPU HSO 0.002727 0.43185 4.54545
127 2PWY SAH 0.04285 0.40538 4.65116
128 1SOW NAD 0.002929 0.47686 4.69799
129 4RNX FMN 0.001337 0.4758 4.69799
130 4DQ2 BTX 0.004101 0.46523 4.69799
131 4O1M NAD 0.01113 0.44391 4.69799
132 2DKH FAD 0.014 0.44222 4.69799
133 2DKH 3HB 0.02122 0.43868 4.69799
134 3V1U NAD 0.01126 0.43826 4.69799
135 3DAG FEG 0.01558 0.43097 4.69799
136 1GAD NAD 0.02832 0.41884 4.69799
137 4RNV FMN 0.02574 0.40041 4.69799
138 1HFA PIO 0.00000862 0.63226 4.84429
139 2P1M IHP 0.006978 0.44898 5
140 2V7T SAH 0.002633 0.51802 5.03356
141 2J7T 274 0.002565 0.47583 5.03356
142 2PNZ UDP 0.01314 0.43481 5.05415
143 1JA9 PYQ 0.007687 0.45102 5.10949
144 1JA9 NDP 0.04258 0.44002 5.10949
145 1KHT AMP 0.0155 0.40871 5.20833
146 1V2G OCA 0.002103 0.45583 5.26316
147 3UH0 TSB 0.004165 0.45733 5.36913
148 4TSK NDP 0.02321 0.44906 5.36913
149 4GCS 1RG 0.009673 0.43943 5.36913
150 1KBJ FMN 0.01456 0.4325 5.36913
151 2XK9 XK9 0.02409 0.43077 5.36913
152 1B9I PXG 0.02253 0.41982 5.36913
153 3BS8 PMP 0.01423 0.41528 5.36913
154 4PHU 2YB 0.02627 0.4022 5.36913
155 2VQ5 LDP 0.007508 0.40349 5.47264
156 2YBQ UP2 0.009693 0.454 5.47945
157 2YBQ SAH 0.005311 0.44673 5.47945
158 4TMK T5A 0.02562 0.46763 5.6338
159 4HZX G39 0.01705 0.44383 5.7047
160 3TKA CTN 0.003174 0.43753 5.7047
161 1VBH PEP 0.01062 0.41105 5.7047
162 3IO3 ADP 0.02685 0.40949 5.74713
163 3WUC GLC GAL 0.006134 0.41557 5.83942
164 3TA2 AKG 0.0103 0.44439 5.9322
165 2NLI FMN 0.01804 0.4552 6.04027
166 3TXO 07U 0.01159 0.42187 6.04027
167 1NN5 2DT 0.00101 0.49834 6.04651
168 1NN5 ANP 0.00101 0.49834 6.04651
169 4C1K PEP 0.004058 0.43387 6.10687
170 3H86 AP5 0.0481 0.42463 6.25
171 2VWT PYR 0.004142 0.42346 6.36704
172 4IOK XPO 0.01561 0.428 6.37584
173 4IOK ADP 0.0189 0.428 6.37584
174 3U4C NDP 0.005953 0.4568 6.40569
175 1D09 PAL 0.01522 0.47989 6.71141
176 1YS4 NAP 0.01135 0.43351 6.71141
177 1B8U NAD 0.0151 0.42556 6.71141
178 2QGI UDP 0.01566 0.40303 6.85484
179 3WKX FUB 0.00004035 0.52096 7.04698
180 1FIQ SAL 0.004452 0.4673 7.04698
181 1FIQ MTE 0.005005 0.46207 7.04698
182 1FIQ FAD 0.008592 0.4546 7.04698
183 2F01 BTQ 0.02946 0.44753 7.08661
184 2F01 BTN 0.02946 0.44753 7.08661
185 2NT8 ATP 0.04744 0.40951 7.17489
186 2CKM AA7 0.0007054 0.5204 7.38255
187 1ZFJ IMP 0.03793 0.45322 7.38255
188 3O03 NAP 0.02308 0.42349 7.56014
189 2DTX BMA 0.01873 0.44162 7.57576
190 2BZ1 TAU 0.004211 0.43366 7.65306
191 1X54 4AD 0.003639 0.46196 7.71812
192 1NW5 SAM 0.01123 0.43036 7.71812
193 1Y8O ADP 0.01221 0.4162 7.71812
194 3SUC ATP 0.002926 0.45465 8.05369
195 1FBL HTA 0.00003434 0.40062 8.05369
196 1H9G COA MYR 0.006791 0.45105 8.23045
197 2BNE U5P 0.02416 0.43017 8.29876
198 1MG1 MAL 0.003747 0.45797 8.38926
199 4G1V FAD 0.0146 0.43517 8.38926
200 4QVH FLC 0.0152 0.40949 8.38926
201 5C7R MLR 0.01462 0.40729 8.38926
202 3PNL ADP 0.0019 0.47294 8.53081
203 2GDZ NAD 0.04701 0.41087 8.61423
204 1T57 FMN 0.03126 0.411 8.73786
205 3PY5 AMP 0.01589 0.41718 8.75912
206 2Q97 ATP 0.02532 0.4157 9.0604
207 1W55 GPP 0.0235 0.40671 9.39597
208 2EFJ 37T 0.0009305 0.46431 9.73154
209 1B66 BIO 0.01432 0.42837 10
210 4HGP KDO 0.03741 0.42152 10
211 3VKX T3 0.01513 0.42468 10.728
212 2D37 NAD 0.01504 0.4345 10.7955
213 2D37 FMN 0.01418 0.4345 10.7955
214 1L1Q 9DA 0.01527 0.42362 11.2903
215 1TDF NAP 0.02511 0.45429 11.4094
216 1TDF FAD 0.01665 0.4505 11.4094
217 3C1O NAP 0.006513 0.449 11.4094
218 4N02 FNR 0.03879 0.43383 11.4094
219 3TO7 COA 0.028 0.43123 11.5942
220 3IHB TRS 0.002697 0.41489 11.745
221 2FWP CIT 0.01631 0.4364 12.0219
222 1NME 159 0.02294 0.40722 12.3288
223 1YAG ATP 0.01078 0.43624 12.4161
224 4KCF AKM 0.006244 0.44836 13.7584
225 4KCF FMN 0.01302 0.42148 13.7584
226 1PR9 NAP 0.002836 0.47887 13.9344
227 3QDX A2G GAL 0.002876 0.42675 13.986
228 3QDW A2G 0.002476 0.42522 13.986
229 3QDV NDG 0.004045 0.42393 13.986
230 3QDX CBS 0.004157 0.42338 13.986
231 3QDY A2G GAL 0.002026 0.41428 13.986
232 3QDV A2G 0.004755 0.41244 13.986
233 3QDT A2G GAL 0.003858 0.40112 13.986
234 1UWZ THU 0.02318 0.409 14.7059
235 3PJU C2E 0.00165 0.48277 16.0643
236 1NU4 MLA 0.01171 0.41141 17.5258
237 1NHK CMP 0.01262 0.43978 18.0556
238 1E7S NAP 0.04296 0.41518 19.1275
239 1WUR 8DG 0.0452 0.40273 20.4545
240 3ZZQ TRP 0.02026 0.4099 24.6154
241 1UO5 PIH 0.01096 0.41287 38.2353
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