Receptor
PDB id Resolution Class Description Source Keywords
4IZC 1.8 Å EC: 5.-.-.- CRYSTAL STRUCTURE OF DMDD E121A IN COMPLEX WITH MTA-COA RUEGERIA POMEROYI ENOYL-COA HYDRATASE HYDROLASEMETHYLTHIOACRYLOYL-COA (MTA-CDIMETHYL-SULPHONIOPROPIONATE (DMSP) METABOLISM CROTONASE FENYOL-COA HYDRATASE HYDROLASE HYDROLASE-HYDROLASE INHIBITCOMPLEX HYDROLASE-SUBSTRATE COMPLEX
Ref.: CRYSTAL STRUCTURE OF DMDD, A CROTONASE SUPERFAMILY THAT CATALYZES THE HYDRATION AND HYDROLYSIS OF METHYLTHIOACRYLOYL-COA. PLOS ONE V. 8 63870 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1GZ B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
867.673 C25 H40 N7 O17 P3 S2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IZC 1.8 Å EC: 5.-.-.- CRYSTAL STRUCTURE OF DMDD E121A IN COMPLEX WITH MTA-COA RUEGERIA POMEROYI ENOYL-COA HYDRATASE HYDROLASEMETHYLTHIOACRYLOYL-COA (MTA-CDIMETHYL-SULPHONIOPROPIONATE (DMSP) METABOLISM CROTONASE FENYOL-COA HYDRATASE HYDROLASE HYDROLASE-HYDROLASE INHIBITCOMPLEX HYDROLASE-SUBSTRATE COMPLEX
Ref.: CRYSTAL STRUCTURE OF DMDD, A CROTONASE SUPERFAMILY THAT CATALYZES THE HYDRATION AND HYDROLYSIS OF METHYLTHIOACRYLOYL-COA. PLOS ONE V. 8 63870 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 4IZC - 1GZ C25 H40 N7 O17 P3 S2 CC(C)(COP(....
2 4IZD - 1HE C25 H42 N7 O17 P3 S2 CC(C)(COP(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 4IZC - 1GZ C25 H40 N7 O17 P3 S2 CC(C)(COP(....
2 4IZD - 1HE C25 H42 N7 O17 P3 S2 CC(C)(COP(....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4IZC - 1GZ C25 H40 N7 O17 P3 S2 CC(C)(COP(....
2 4IZD - 1HE C25 H42 N7 O17 P3 S2 CC(C)(COP(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1GZ; Similar ligands found: 131
No: Ligand ECFP6 Tc MDL keys Tc
1 1GZ 1 1
2 COO 0.890625 0.988636
3 ACO 0.850394 0.955556
4 CO6 0.838462 0.966292
5 3KK 0.837209 0.966292
6 COS 0.834646 0.944444
7 CAO 0.834646 0.934066
8 WCA 0.832117 0.966667
9 OXK 0.830769 0.966292
10 3HC 0.825758 0.977273
11 1HE 0.825758 0.966667
12 1VU 0.824427 0.955556
13 FYN 0.823077 0.965909
14 8Z2 0.821429 0.956044
15 MCA 0.819549 0.955556
16 2MC 0.818182 0.945652
17 DAK 0.814286 0.977778
18 MLC 0.81203 0.966292
19 BCO 0.81203 0.966292
20 IVC 0.81203 0.977273
21 IRC 0.807407 0.977273
22 CAA 0.80597 0.977273
23 COK 0.80303 0.944444
24 SOP 0.80303 0.944444
25 SCA 0.8 0.966292
26 MC4 0.8 0.935484
27 CMC 0.796992 0.944444
28 0T1 0.796875 0.94382
29 COA 0.796875 0.965909
30 DCA 0.795276 0.922222
31 COW 0.794118 0.955556
32 BYC 0.794118 0.966292
33 HGG 0.794118 0.966292
34 30N 0.792308 0.885417
35 BCA 0.788321 0.955556
36 FAQ 0.788321 0.966292
37 A1S 0.785185 0.944444
38 1CZ 0.784173 0.955556
39 GRA 0.782609 0.966292
40 HXC 0.782609 0.945055
41 ETB 0.78125 0.911111
42 3CP 0.781022 0.944444
43 AMX 0.778626 0.954545
44 TGC 0.776978 0.955556
45 4CA 0.775362 0.934066
46 HAX 0.774436 0.923077
47 2CP 0.773723 0.934066
48 SCO 0.772727 0.94382
49 CMX 0.772727 0.94382
50 2NE 0.771429 0.945055
51 CO8 0.771429 0.945055
52 COF 0.768116 0.923913
53 2KQ 0.768116 0.945055
54 FCX 0.766917 0.913043
55 FAM 0.766917 0.923077
56 MYA 0.765957 0.945055
57 DCC 0.765957 0.945055
58 MFK 0.765957 0.945055
59 UCC 0.765957 0.945055
60 ST9 0.765957 0.945055
61 5F9 0.765957 0.945055
62 MRS 0.756944 0.945055
63 MRR 0.756944 0.945055
64 CS8 0.755245 0.934783
65 SCD 0.751825 0.94382
66 HDC 0.75 0.945055
67 MCD 0.75 0.923077
68 CA6 0.75 0.877551
69 4KX 0.75 0.956044
70 CIC 0.746479 0.944444
71 NMX 0.744526 0.875
72 0FQ 0.741259 0.944444
73 4CO 0.741259 0.934066
74 CO7 0.741007 0.988636
75 YNC 0.739726 0.977528
76 CAJ 0.73913 0.923077
77 0ET 0.736111 0.923913
78 01A 0.736111 0.904255
79 1CV 0.731034 0.966292
80 YE1 0.728571 0.933333
81 NHW 0.726027 0.923913
82 NHM 0.726027 0.923913
83 UOQ 0.726027 0.923913
84 HFQ 0.721088 0.923913
85 CA8 0.71831 0.877551
86 1HA 0.715232 0.945055
87 NHQ 0.701987 0.955056
88 CCQ 0.69863 0.945652
89 S0N 0.69863 0.923077
90 UCA 0.691824 0.945055
91 01K 0.688312 0.944444
92 COT 0.683871 0.944444
93 CA3 0.675159 0.944444
94 CA5 0.654321 0.904255
95 93P 0.650307 0.934066
96 COD 0.647059 0.954545
97 93M 0.630952 0.934066
98 5TW 0.622857 0.925532
99 4BN 0.622857 0.925532
100 JBT 0.614525 0.886598
101 OXT 0.602273 0.905263
102 HMG 0.6 0.933333
103 BSJ 0.6 0.913979
104 PLM COA 0.582278 0.913043
105 COA PLM 0.582278 0.913043
106 COA MYR 0.582278 0.913043
107 PAP 0.536 0.784091
108 RFC 0.511905 0.945055
109 SFC 0.511905 0.945055
110 191 0.503106 0.877551
111 PPS 0.5 0.729167
112 ACE SER ASP ALY THR NH2 COA 0.489583 0.902174
113 A3P 0.488 0.772727
114 0WD 0.473684 0.782609
115 PTJ 0.443662 0.842697
116 PUA 0.43125 0.813187
117 3AM 0.428571 0.761364
118 PAJ 0.425532 0.853933
119 A22 0.421429 0.786517
120 MDE 0.415789 0.945652
121 ADQ 0.415493 0.777778
122 A2D 0.415385 0.775281
123 3OD 0.413793 0.797753
124 ATR 0.411765 0.772727
125 SAP 0.411765 0.8
126 AGS 0.411765 0.8
127 ADP 0.406015 0.795455
128 48N 0.405229 0.782609
129 A2R 0.404255 0.786517
130 NA7 0.4 0.829545
131 OAD 0.4 0.797753
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IZC; Ligand: 1GZ; Similar sites found: 206
This union binding pocket(no: 1) in the query (biounit: 4izc.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.02589 0.45682 None
2 1TUV VK3 0.01901 0.44929 None
3 3RF4 FUN 0.01733 0.42367 None
4 3BY8 MLT 0.04496 0.41746 None
5 2E1A MSE 0.02693 0.41063 None
6 2IF8 ADP 0.03568 0.40884 1.45455
7 1K27 MTM 0.0008634 0.40845 1.45455
8 1MVQ MMA 0.001237 0.40643 1.69492
9 3LTW HLZ 0.009741 0.44579 1.81818
10 1Z44 NPO 0.0406 0.44496 1.81818
11 4N9Z V3L 0.01579 0.43669 1.81818
12 1V6A TRE 0.03392 0.41425 1.81818
13 1Z48 FMN 0.01389 0.40835 1.81818
14 1Z41 FMN 0.01473 0.40731 1.81818
15 1G6H ADP 0.02801 0.41071 1.94553
16 1NU4 MLA 0.005374 0.4423 2.06186
17 3ZPG 5GP 0.003327 0.49097 2.18182
18 2F2U M77 0.007598 0.43101 2.18182
19 1NJR XYL 0.002424 0.40541 2.18182
20 2D2I NAP 0.004843 0.40377 2.18182
21 2WCI GSH 0.02056 0.42477 2.22222
22 3NOJ PYR 0.0001634 0.5213 2.52101
23 1TV5 A26 0.00006138 0.47772 2.54545
24 3TFC PEP 0.004475 0.45102 2.54545
25 1TV5 ORO 0.001571 0.44451 2.54545
26 4PB2 5UD 0.002952 0.4278 2.54545
27 4JWX 1N4 0.01538 0.4261 2.54545
28 2JFV FLC 0.03464 0.41838 2.54545
29 1TV5 N8E 0.005311 0.41798 2.54545
30 2C5S AMP 0.02887 0.40925 2.54545
31 3MD0 GDP 0.02933 0.40894 2.54545
32 3MAG SAH 0.01074 0.40306 2.54545
33 3TKA SAM 0.01055 0.40036 2.54545
34 1MZV AMP 0.006253 0.43471 2.55319
35 1G8S MET 0.001684 0.48343 2.6087
36 3LQV ADE 0.002993 0.44804 2.6087
37 4OHB 5HM 0.004088 0.42988 2.63158
38 1S8F GDP 0.002978 0.40526 2.82486
39 1PEA ACM 0.0234 0.43792 2.85714
40 4MOB ADP 0.000894 0.45427 2.90909
41 1GJW GLC 0.01402 0.44359 2.90909
42 3O2K QRP 0.004742 0.43998 2.90909
43 2GN2 C5P 0.004 0.4264 2.90909
44 1H0C AOA 0.04157 0.41924 2.90909
45 1SQ5 ADP 0.01277 0.41713 2.90909
46 4L8F MTX 0.03421 0.41259 2.90909
47 4MOB COA 0.0002232 0.40925 2.90909
48 1E5F PLP 0.01968 0.40219 2.90909
49 1XE7 GUN 0.03496 0.43459 2.95567
50 1QO0 BMD 0.01646 0.4345 3.06122
51 3KJQ B94 0.003671 0.44024 3.15789
52 2Y7P SAL 0.008146 0.43894 3.21101
53 2QV7 ADP 0.000108 0.49363 3.27273
54 1A5Z OXM 0.004417 0.47635 3.27273
55 2Q1A 2KT 0.00008849 0.47203 3.27273
56 2ZO9 MLI 0.001229 0.46301 3.27273
57 1A5Z FBP 0.0009767 0.44222 3.27273
58 4WVH ASP HIS ASP ALA HIS ALA 0.006058 0.43996 3.27273
59 1YBQ BDH 0.0002015 0.41847 3.27273
60 1KTC NGA 0.02422 0.41688 3.27273
61 3BRE C2E 0.04075 0.41484 3.27273
62 1ONX ASP 0.002019 0.41081 3.27273
63 1CKM GTP 0.03633 0.4047 3.27273
64 3UEC ALA ARG TPO LYS 0.01466 0.44261 3.42466
65 1YQC GLV 0.004336 0.44396 3.52941
66 2O2C G6Q 0.001537 0.44705 3.63636
67 5DRN 5CT 0.0376 0.43605 3.63636
68 1T10 F6P 0.0143 0.43236 3.63636
69 3PLN U5P 0.01461 0.42713 3.63636
70 2BH9 NAP 0.007072 0.42025 3.63636
71 4CIB 7UZ 0.03407 0.41297 3.63636
72 4IMG NGF 0.01155 0.40186 3.63636
73 1A8S PPI 0.0000637 0.51842 3.663
74 3KMZ EQO 0.003104 0.40467 3.7594
75 3F81 STT 0.0003594 0.54399 3.82514
76 3BHO B4P 0.01045 0.47156 3.84615
77 2Y6P CTP 0.03477 0.40188 3.84615
78 4L6C 0BT 0.007257 0.40336 3.9604
79 3NGU ADP 0.0005856 0.46893 3.97351
80 2YP9 SIA CMO 0.0004672 0.46551 4
81 4KCT PYR 0.01374 0.42389 4
82 3QV9 QV7 0.04473 0.40841 4
83 2Z5Y HRM 0.002543 0.40205 4
84 2B7N NTM 0.01031 0.43918 4.0293
85 1J2Z SOG 0.0003795 0.46912 4.07407
86 3K56 IS3 0.02504 0.40213 4.13534
87 1B4P GPS 0.008523 0.41006 4.14747
88 1SJW NGV 0.0119 0.41108 4.16667
89 1XIU REA 0.003254 0.42993 4.34783
90 4RJK PYR 0.01711 0.46767 4.36364
91 4M5P MLA 0.02311 0.45171 4.36364
92 2NVK NAP 0.007153 0.44156 4.36364
93 4M5P 23W 0.0217 0.43966 4.36364
94 1BGV GLU 0.03108 0.41349 4.36364
95 1V8K ANP 0.001196 0.40687 4.36364
96 3I8P 840 0.01674 0.40505 4.36364
97 4P4T GDP 0.01339 0.40247 4.36364
98 1WKL ATP 0.0001122 0.48241 4.37956
99 1WKL ADP 0.001226 0.44248 4.37956
100 1YOA FMN 0.004527 0.5023 4.40252
101 1YOA FAD 0.004695 0.41016 4.40252
102 1WHT BZS 0.01711 0.43198 4.57516
103 1ULE GLA GAL NAG 0.0263 0.42437 4.66667
104 4M51 BEZ 0.01724 0.445 4.72727
105 1ON3 MCA 0.0005146 0.40639 4.72727
106 3CF6 SP1 0.02075 0.40125 4.72727
107 1H65 GDP 0.01039 0.40061 4.81482
108 3QDT A2G GAL 0.007988 0.46273 4.8951
109 3QDY A2G GAL 0.009585 0.45854 4.8951
110 3QDY CBS 0.0251 0.43058 4.8951
111 1FNZ A2G 0.001012 0.43408 5.06329
112 4E28 9MZ 0.04323 0.41355 5.09091
113 2X1L MET 0.04009 0.40581 5.09091
114 2HK9 ATR 0.03339 0.40274 5.09091
115 2Q1W NAD 0.001557 0.40084 5.09091
116 1SS4 GSH 0.003281 0.51743 5.22876
117 1SS4 CIT 0.002827 0.47332 5.22876
118 1RZM E4P 0.0271 0.42887 5.45455
119 4Q3S X7A 0.0007944 0.42256 5.45455
120 2GJN FMN 0.002417 0.41114 5.45455
121 2GJN NIS 0.002385 0.40563 5.45455
122 1VCO GLN 0.003029 0.40502 5.45455
123 1ECM TSA 0.02507 0.41205 5.50459
124 4F8L GAL 0.00672 0.49203 5.51724
125 4FUA PGH 0.001118 0.41925 5.5814
126 2ZL4 ALA ALA ALA ALA 0.0409 0.40561 5.61225
127 3E5H GNP 0.005442 0.40203 5.61798
128 4K30 NLG 0.02216 0.41868 5.625
129 1Y9Q MED 0.02616 0.42448 5.72917
130 2ZWS PLM 0.01642 0.46875 5.81818
131 2C9O ADP 0.0004702 0.41629 5.81818
132 3I0O SMI 0.04306 0.40921 5.81818
133 3I0O ADP 0.03594 0.40124 5.81818
134 2WLT ASP 0.002887 0.40031 5.81818
135 2HNK SAH 0.0118 0.40152 5.85774
136 3KPE TM3 0.01984 0.43046 5.88235
137 4IXW IXW 0.01907 0.41745 5.90551
138 1Y75 NAG 0.01895 0.41757 5.9322
139 2JGS BTN 0.005054 0.45123 6.15385
140 4IEN COA 0.00002775 0.45278 6.18182
141 4QDF 30Q 0.002655 0.4055 6.18182
142 4IEN GDP 0.003245 0.40267 6.18182
143 1NVV GNP 0.00454 0.40193 6.18182
144 3DGY 2GP 0.02909 0.41513 6.18557
145 2EB5 OXL 0.01757 0.43309 6.36704
146 2PVQ GSH 0.008478 0.41351 6.46766
147 2QLX RM4 0.03903 0.42066 6.48148
148 1FX8 BOG 0.000878 0.45236 6.54545
149 1Z82 G3H 0.04813 0.40176 6.54545
150 1GXU 2HP 0.004302 0.41152 6.59341
151 1EJE FMN 0.009232 0.40872 6.77083
152 3R51 MMA 0.003963 0.48679 6.875
153 2IZ1 ATR 0.008249 0.44937 6.90909
154 4BCQ TJF 0.02307 0.41492 6.90909
155 2ZJ5 ADP 0.01781 0.42777 7.27273
156 1W7J ADP BEF 0.00645 0.4182 7.28477
157 4K4D HFQ 0.0059 0.41831 7.29927
158 1EB9 HBA 0.01454 0.41471 7.63359
159 1JQN DCO 0.0003354 0.41777 7.63636
160 4RLE 2BA 0.0009263 0.40754 7.69231
161 4F4S EFO 0.00316 0.45802 7.89474
162 4CCO OGA 0.004555 0.45066 8
163 2JBH 5GP 0.01846 0.41809 8
164 2Z9V PXM 0.03063 0.41209 8
165 2BII MTV 0.003686 0.41083 8
166 2IYG FMN 0.009846 0.42196 8.06452
167 2FR6 URI 0.005382 0.41776 8.21918
168 2Y7G AAE 0.01436 0.40776 8.36364
169 1QZZ SAM 0.02512 0.4011 8.36364
170 2DPY ADP 0.04244 0.40474 8.72727
171 3P7I P7I 0.003463 0.45618 9.09091
172 3H0L ADP 0.02108 0.41698 9.09091
173 1ZJ6 G3D 0.004024 0.43853 9.45455
174 1QDS PGA 0.01534 0.4176 9.96016
175 3SHR CMP 0.004104 0.44273 10.0334
176 2O66 FLC 0.004483 0.4565 10.3704
177 3VOZ 04A 0.001798 0.44009 10.9091
178 3VGL BGC 0.0006025 0.42179 10.9091
179 1QD0 RR6 0.01273 0.41718 10.9375
180 4HE2 AMP 0.0008342 0.41162 11.2727
181 1FWY UD1 0.000639 0.41233 11.6364
182 3A2Y TS5 0.003628 0.42807 11.6751
183 1F1V DHY 0.004295 0.44669 12
184 2YCD GTB 0.02696 0.4032 12.1739
185 2WMO GTP 0.004881 0.43075 12.6316
186 3VSV XYP 0.04277 0.40074 12.7273
187 3D3H M4O 0.02164 0.40051 14
188 2YLD CMO 0.00681 0.45348 14.1732
189 1RN8 DUP 0.002285 0.41653 14.4737
190 3DG6 MUC 0.02312 0.40261 14.5455
191 2PP3 LGT 0.002519 0.40625 14.9091
192 3A1I UNU 0.002967 0.44889 15.6364
193 2Q37 3AL 0.001621 0.47761 18.232
194 1RGE 2GP 0.02856 0.41557 20.8333
195 2A2X NA9 0.007108 0.4131 26.4706
196 2FYU FDN 0.01326 0.40264 27.2727
197 1SG4 CO8 0.000003808 0.52843 27.3077
198 1XX4 BAM 0.00266 0.46436 29.5019
199 4QIJ 1HA 0.00001013 0.53716 29.8182
200 2NP9 YE1 0.0000000002957 0.60042 33.8182
201 4I42 1HA 0.000003771 0.54083 34.9091
202 1DUB CAA 0.0000004242 0.41624 35.6322
203 4I4Z 2NE 0.000002213 0.5283 36
204 2VSS ACO 0.000000001302 0.53607 36.7273
205 1JXZ BCA 0.0000002653 0.52975 37.9182
206 1NZY BCA 0.0000003216 0.52656 38.29
Pocket No.: 2; Query (leader) PDB : 4IZC; Ligand: 1GZ; 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: 4izc.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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