Receptor
PDB id Resolution Class Description Source Keywords
1I7M 2.24 Å EC: 4.1.1.50 HUMAN S-ADENOSYLMETHIONINE DECARBOXYLASE WITH COVALENTLY BOU PYRUVOYL GROUP AND COMPLEXED WITH 4-AMIDINOINDAN-1-ONE-2'- A MIDINOHYDRAZONE HOMO SAPIENS SPERMIDINE BIOSYNTHESIS LYASE DECARBOXYLASE PYRUVATE S- ADENOSYLMETHIONINE SANDWICH ALLOSTERIC ENZYME PYRUVOYL
Ref.: THE STRUCTURAL BASIS FOR SUBSTRATE SPECIFICITY AND INHIBITION OF HUMAN S-ADENOSYLMETHIONINE DECARBOXYL BIOCHEMISTRY V. 40 9484 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CG A:375;
D:1375;
Valid;
Valid;
none;
none;
ic50 = 0.23 nM
230.269 C11 H14 N6 c1cc2...
PUT B:350;
D:1350;
Valid;
Valid;
none;
none;
submit data
88.151 C4 H12 N2 C(CCN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1I7M 2.24 Å EC: 4.1.1.50 HUMAN S-ADENOSYLMETHIONINE DECARBOXYLASE WITH COVALENTLY BOU PYRUVOYL GROUP AND COMPLEXED WITH 4-AMIDINOINDAN-1-ONE-2'- A MIDINOHYDRAZONE HOMO SAPIENS SPERMIDINE BIOSYNTHESIS LYASE DECARBOXYLASE PYRUVATE S- ADENOSYLMETHIONINE SANDWICH ALLOSTERIC ENZYME PYRUVOYL
Ref.: THE STRUCTURAL BASIS FOR SUBSTRATE SPECIFICITY AND INHIBITION OF HUMAN S-ADENOSYLMETHIONINE DECARBOXYL BIOCHEMISTRY V. 40 9484 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1I7M ic50 = 0.23 nM CG C11 H14 N6 c1cc2c(c(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1I7M ic50 = 0.23 nM CG C11 H14 N6 c1cc2c(c(c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1I7M ic50 = 0.23 nM CG C11 H14 N6 c1cc2c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CG; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CG 1 1
Ligand no: 2; Ligand: PUT; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PUT 1 1
2 13D 0.666667 0.8
3 16D 0.636364 0.9
4 N2P 0.636364 0.947368
5 DIA 0.583333 0.9
6 AML 0.5 0.652174
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1I7M; Ligand: PUT; Similar sites found: 68
This union binding pocket(no: 1) in the query (biounit: 1i7m.bio2) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1U3R 338 0.01059 0.40812 None
2 2VFT SOR 0.004638 0.4258 1.87266
3 2BUP ATP 0.01147 0.40346 2.24719
4 2BUP ADP 0.01147 0.40346 2.24719
5 4ZSI GLP 0.004604 0.43615 2.33918
6 4ZSI 4R1 0.006815 0.42349 2.33918
7 3RGA LSB 0.005637 0.41886 2.62172
8 2C0U FAD NBT 0.03907 0.40563 2.62172
9 3EM0 CHD 0.01351 0.42869 2.89855
10 4HY1 19X 0.01849 0.40535 2.99625
11 2A1L PCW 0.007034 0.45737 4.11985
12 4R4U COA 0.01724 0.40057 4.11985
13 3IX8 TX3 0.009025 0.43527 4.47761
14 3TTZ 07N 0.02086 0.40043 4.47761
15 4XIZ LPP 0.003481 0.47155 5.71429
16 1ZTH ADP 0.006523 0.40529 5.97015
17 3B00 16A 0.01387 0.40168 5.99251
18 4QYN RTL 0.01592 0.40898 6.01504
19 4XBT FLC 0.003113 0.44641 6.45161
20 4XBT 3ZQ 0.003871 0.4395 6.45161
21 2JFN GLU 0.007882 0.41844 7.11611
22 3KPB SAM 0.02651 0.4173 7.37705
23 3ACL 3F1 0.0009947 0.4795 7.46269
24 5U98 1KX 0.009314 0.44427 7.46269
25 1NYW DAU 0.006631 0.43183 7.46269
26 4KCF AKM 0.007526 0.42614 7.46269
27 3NNF AKG 0.00363 0.41383 7.46269
28 2MPR BGC GLC GLC 0.01482 0.4122 7.46269
29 4RFR RHN 0.00043 0.49211 7.88177
30 3KFF ZBT 0.001531 0.42873 8.95522
31 3KFF XBT 0.001531 0.42873 8.95522
32 3GXO MQA 0.008021 0.41728 8.95522
33 5MZI FYK 0.04393 0.40915 8.95522
34 5MZI FAD 0.04301 0.40915 8.95522
35 4FHD 0TT 0.02073 0.42703 8.96739
36 4FHD EEM 0.02073 0.42703 8.96739
37 3G08 FEE 0.0139 0.43292 9.09091
38 4BAE RWX 0.008876 0.42522 9.26829
39 5LXB 7A9 0.002176 0.44339 10.4478
40 3DLG GWE 0.02678 0.4261 10.4478
41 5IXG OTP 0.03243 0.40942 10.4478
42 1KQW RTL 0.01042 0.40617 10.4478
43 2HZQ STR 0.009187 0.40571 10.4478
44 1QVJ RP5 0.006893 0.4001 10.4478
45 2JIG PD2 0.006024 0.4046 11.9403
46 5EYP LOC 0.01494 0.40233 11.9403
47 2QCD U5P 0.02529 0.40052 11.9403
48 3ZW2 NAG GAL FUC 0.007089 0.41726 12.6437
49 3ZW2 GLA NAG GAL FUC 0.03098 0.40251 12.6437
50 5VNF VAL THR SER VAL VAL 0.004193 0.41479 13.4328
51 4V24 GYR 0.03844 0.4036 13.4328
52 3SCM LGN 0.02661 0.42216 14.9254
53 3FYS PLM 0.0252 0.41322 14.9254
54 3FW4 CAQ 0.03542 0.40891 14.9254
55 4D4U FUC NDG GAL FUC 0.01364 0.40749 14.9254
56 5C9J DAO 0.01932 0.40366 14.9254
57 4YBN FAD 0.02736 0.40275 14.9254
58 3HUJ AGH 0.03266 0.41889 16.4179
59 2R5V HHH 0.005069 0.40992 16.4179
60 4D52 GIV 0.01029 0.4135 16.4794
61 3EW2 BTN 0.01093 0.40772 17.9104
62 1K0E TRP 0.02067 0.40476 19.403
63 3L9R L9Q 0.01445 0.42934 20.8955
64 3HQP OXL 0.01318 0.42375 20.8955
65 5IXH OTP 0.01645 0.41601 20.8955
66 3HQP ATP 0.01793 0.40828 20.8955
67 2XK9 XK9 0.02169 0.40131 23.8806
68 3STK PLM 0.00647 0.42743 29.8507
Pocket No.: 2; Query (leader) PDB : 1I7M; Ligand: CG; Similar sites found: 132
This union binding pocket(no: 2) in the query (biounit: 1i7m.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RT1 C2E 0.008118 0.41676 None
2 3UWV 2PG 0.02093 0.40366 None
3 1V3S ATP 0.02238 0.40054 None
4 1HYH NAD 0.03637 0.40337 1.49813
5 2HRL SIA GAL SIA BGC NGA CEQ 0.00184 0.43804 1.5748
6 1YQS BSA 0.03229 0.4083 1.87266
7 2RDE C2E 0.005659 0.41992 1.99203
8 3WV8 ATP 0.01889 0.40423 2.29358
9 3TAY MN0 0.01382 0.41745 2.45399
10 1HXD BTN 0.000787 0.47302 2.62172
11 4DQ2 BTX 0.01944 0.41525 2.62172
12 3E9I XAH 0.01958 0.41509 2.62172
13 3H2B SAH 0.007736 0.42362 2.95567
14 2QIA U20 0.02244 0.41773 2.98507
15 4UUG PXG 0.01966 0.40963 2.99625
16 3MB5 SAM 0.007776 0.4286 3.52941
17 3HVJ 705 0.01055 0.43826 3.61991
18 4XTX 590 0.001684 0.47157 3.74532
19 2I7N ACO 0.01257 0.41482 3.74532
20 5A89 ADP 0.0199 0.42733 3.84615
21 5A89 FMN 0.0199 0.42733 3.84615
22 2IMP NAI 0.01372 0.43116 4.11985
23 3KYF 5GP 5GP 0.01179 0.40213 4.329
24 5L13 6ZE 0.01381 0.44256 4.47761
25 4BV6 FAD 0.01894 0.42849 4.47761
26 2HNK SAH 0.01654 0.40714 4.49438
27 5FUI APY 0.00001011 0.42938 4.54545
28 2PWY SAH 0.006803 0.43154 4.65116
29 4TWP AXI 0.004658 0.47654 5.24345
30 1N07 FMN 0.0251 0.41299 5.52147
31 4XIZ LPP 0.04045 0.40203 5.71429
32 2O07 MTA 0.01689 0.41714 5.97015
33 2O07 SPD 0.01888 0.41714 5.97015
34 4CS4 ANP 0.04147 0.40648 5.97015
35 2BJK NAD 0.03659 0.40645 5.97015
36 2I7C AAT 0.01833 0.42239 6.36704
37 2RCU BUJ 0.02217 0.43275 6.74157
38 4TW7 37K 0.02825 0.40294 7.03125
39 4LH0 GLV 0.01007 0.43827 7.46269
40 5KF6 NAD 0.01168 0.43043 7.46269
41 4L3L 5FI 0.01118 0.42772 7.46269
42 3ACL 3F1 0.007464 0.41855 7.46269
43 4I8P NAD 0.02454 0.41461 7.46269
44 3IWJ NAD 0.01213 0.41018 7.46269
45 1U6R ADP 0.01434 0.40659 7.46269
46 4K5S FAD 0.03482 0.40656 7.46269
47 5U98 1KX 0.04577 0.40597 7.46269
48 4A0M NAD 0.03594 0.40365 7.46269
49 3K56 IS3 0.01421 0.40275 7.46269
50 1I36 NAP 0.02579 0.40214 7.46269
51 5TVA COA 0.002948 0.4383 7.5
52 5N5D SAM 0.01675 0.40685 7.52212
53 1UYY BGC BGC 0.000196 0.47419 7.63359
54 3X0D SAH 0.006407 0.4277 7.86517
55 3IES M24 0.02475 0.41548 8.61423
56 5J8O 6GZ 0.008682 0.41532 8.87097
57 5JFL NAD 0.001098 0.47971 8.95522
58 5FLJ QUE 0.001593 0.45974 8.95522
59 3HAZ NAD 0.01005 0.43139 8.95522
60 4NS3 NAD 0.005996 0.42726 8.95522
61 4HVA 4HV 0.01293 0.42314 8.95522
62 4M38 SAH 0.008763 0.42268 8.95522
63 3GRU AMP 0.01304 0.41723 8.95522
64 4M37 SAH 0.0107 0.41658 8.95522
65 1O9J NAD 0.01936 0.41657 8.95522
66 2XG5 EC5 0.009728 0.4097 8.95522
67 2XG5 EC2 0.009728 0.4097 8.95522
68 5N53 8NB 0.01088 0.4071 8.95522
69 3SMA ACO 0.02621 0.40179 8.95522
70 3A7R LAQ 0.01415 0.42939 8.98876
71 3H0L ADP 0.001016 0.4503 9.73783
72 1RP0 AHZ 0.008541 0.43753 10.4478
73 4ZUL UN1 0.007885 0.43686 10.4478
74 3DLG GWE 0.03351 0.42736 10.4478
75 4PZ2 NAD 0.01729 0.42034 10.4478
76 3IAL PR8 0.01356 0.41479 10.4478
77 1OFL NGK GCD 0.007735 0.40669 10.4478
78 2CJU PHX 0.001274 0.46169 10.7438
79 2D7D ADP 0.004096 0.42419 10.8614
80 4YWV SSN 0.001743 0.47218 11.9403
81 4OYA 1VE 0.007119 0.46561 11.9403
82 3G5D 1N1 0.006377 0.4625 11.9403
83 5N2D 8J8 0.006027 0.42715 11.9403
84 1T90 NAD 0.01377 0.4255 11.9403
85 3EFS BTN 0.006931 0.42414 11.9403
86 5N2F 8HW 0.01504 0.41251 11.9403
87 5KVA SAM 0.01594 0.41124 11.9403
88 4I54 1C1 0.02472 0.41103 11.9403
89 3LL5 ADP 0.03362 0.40841 11.9403
90 5J75 6GQ 0.01183 0.40662 11.9403
91 2RKV ZBA 0.01336 0.43177 13.4328
92 2RKV COA 0.0125 0.43004 13.4328
93 2QE0 NAP 0.01805 0.4287 13.4328
94 3E85 BSU 0.02043 0.42395 13.4328
95 3VNM SDD 0.008156 0.41869 13.4328
96 4B0T ADP 0.01408 0.41703 13.4328
97 4OE4 NAD 0.01034 0.41552 13.4328
98 3FS8 ACO 0.04811 0.41404 13.4328
99 4RVG SAM 0.04057 0.41056 13.4328
100 2BII MTV 0.01855 0.40944 13.4328
101 2J9D ADP 0.007046 0.42743 14.2857
102 2J9C ATP 0.03084 0.40097 14.2857
103 3OV6 MK0 0.004587 0.44905 14.9254
104 5BVE 4VG 0.01833 0.44076 14.9254
105 5MW4 5JU 0.02759 0.41878 14.9254
106 2UUU FAD 0.03898 0.41774 14.9254
107 5XLY C2E 0.01016 0.41397 14.9254
108 4WOE ADP 0.02417 0.40504 14.9254
109 3HUJ AGH 0.01872 0.43218 16.4179
110 2P1M IHP 0.009581 0.42704 16.4179
111 2P1O NLA 0.03871 0.4008 16.4179
112 2J3M PRI 0.02181 0.40587 17.9104
113 2J3M ATP 0.02325 0.40294 17.9104
114 5L2J 70E 0.01989 0.44254 19.403
115 5L2J 6UL 0.01892 0.44254 19.403
116 5XDT MB3 0.01309 0.42898 19.403
117 1ZEA DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.005003 0.4225 19.403
118 5XDT ZI7 0.01331 0.42113 19.403
119 4R84 CSF 0.01159 0.41117 19.403
120 3L9R L9R 0.01421 0.42711 20.8955
121 3L9R L9Q 0.01684 0.42323 20.8955
122 5IXH OTP 0.03806 0.41032 20.8955
123 4LGY ADP 0.01549 0.40855 20.8955
124 2WME NAP 0.01523 0.40715 20.8955
125 4C4A SAH 0.004786 0.43402 22.3881
126 5DX0 SFG 0.02585 0.40493 22.3881
127 5VAD 91Y 0.03029 0.40756 23.8806
128 5LIA 6XN 0.01222 0.45441 25.3731
129 4L2H AR6 AR6 0.0378 0.40359 25.3731
130 5LXT GTP 0.009677 0.46252 28.3582
131 5UKL SIX 0.004859 0.44358 29.8507
132 5MST FUM 0.01052 0.402 38.806
Pocket No.: 3; Query (leader) PDB : 1I7M; Ligand: PUT; Similar sites found: 38
This union binding pocket(no: 3) in the query (biounit: 1i7m.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2X4Z X4Z 0.02794 0.40354 1.1236
2 4XCB AKG 0.008476 0.41563 2.29885
3 5LNQ CAA 0.02213 0.40963 2.99625
4 5CKW ANP 0.008607 0.40441 2.99625
5 4CPH LH4 0.0148 0.41947 3.14961
6 1OGX EQU 0.002747 0.45286 4.58015
7 4BCS BTN 0.02225 0.40792 5.6
8 1Y0G 8PP 0.01548 0.41144 5.97015
9 4NG2 OHN 0.002419 0.47442 6.19469
10 1WBI BTN 0.002986 0.44237 6.20155
11 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.03456 0.42549 7.14286
12 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 0.04527 0.40583 7.46269
13 2DDQ HRB 0.004485 0.40355 7.46269
14 1GT4 UNA 0.01383 0.41301 8.80503
15 1Q23 FUA 0.006356 0.44296 8.95522
16 3BZF VAL MET ALA PRO ARG ALA LEU LEU LEU 0.03397 0.41667 8.95522
17 4CSV STI 0.01512 0.4081 8.95522
18 3BQ5 HCS 0.04781 0.40086 8.95522
19 4Z28 BTN 0.006646 0.42681 10.4478
20 2C4I BTN 0.02318 0.40812 10.4478
21 3B1E P1T 0.01528 0.40178 10.4478
22 4AXD ANP 0.03262 0.41283 11.9403
23 5N2F 8HW 0.01731 0.40326 11.9403
24 4LOO SB4 0.01971 0.40011 11.9403
25 3ZW2 GAL FUC 0.02456 0.40791 12.6437
26 5ML3 DL3 0.02679 0.40122 12.7517
27 3PFG TLO 0.03787 0.41597 13.4328
28 5N87 N66 0.01822 0.41217 13.4328
29 4PSB GA3 0.01614 0.40931 13.4328
30 5TDF ADP 0.0191 0.40166 13.4328
31 3BXO UPP 0.02422 0.40131 13.4328
32 1NCQ W11 0.01479 0.40044 13.4328
33 4NMC FAD 0.02474 0.41052 14.9254
34 4BJZ P3A 0.04987 0.42552 17.9104
35 4Z5W TYS ILE TYS THR GLN 0.004674 0.44515 19.403
36 5L2J 70E 0.01559 0.43314 19.403
37 3L9R L9R 0.01322 0.43228 20.8955
38 3ZXE PGZ 0.0238 0.4017 31.5789
Pocket No.: 4; Query (leader) PDB : 1I7M; Ligand: PUT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1i7m.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1I7M; Ligand: CG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1i7m.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1I7M; Ligand: CG; Similar sites found: 31
This union binding pocket(no: 6) in the query (biounit: 1i7m.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1EK0 GNP 0.02274 0.40248 None
2 2WQQ CSF 0.01037 0.41294 2.24719
3 1RO7 CSF 0.01794 0.40904 2.3166
4 1TU3 GNP 0.009556 0.42122 2.33918
5 3QXQ CE5 0.01 0.4012 4.47761
6 1GS5 NLG 0.03068 0.40572 4.65116
7 3LKJ LKJ 0.0277 0.40579 4.96454
8 2AZ5 307 0.004857 0.42503 5.97015
9 4CS4 AXZ 0.04111 0.40832 5.97015
10 5LRT ADP 0.01982 0.40546 7.46269
11 3SFV GDP 0.0158 0.40401 8.95522
12 1VJY 460 0.0327 0.4021 8.95522
13 1VPV PLM 0.02743 0.40112 8.95522
14 5G3U FDA 0.04704 0.40092 8.95522
15 3CGD NAD 0.04859 0.42272 10.1124
16 3CGD COA 0.04859 0.42272 10.1124
17 3CGD FAD 0.04859 0.42272 10.1124
18 5ULP KB1 0.01652 0.4094 10.4478
19 3SXF BK5 0.03905 0.40029 10.4478
20 4IGQ THR M3L GLN 0.01741 0.40019 11.9403
21 1LSH PLD 0.01454 0.41764 14.9254
22 2UUU PL3 0.04467 0.41492 14.9254
23 1T3Q MCN 0.02335 0.41396 14.9254
24 5KJW 53C 0.001043 0.41063 14.9254
25 3FYS PLM 0.01899 0.40491 14.9254
26 3LF0 ATP 0.02085 0.40138 16.4179
27 5G5G MCN 0.0416 0.40187 17.9104
28 4AUT FAD 0.04744 0.40072 19.403
29 2WOX NDP 0.01583 0.42164 20.8955
30 4CQE CQE 0.02271 0.41561 25.3731
31 4RYV ZEA 0.01057 0.40009 26.8657
Pocket No.: 7; Query (leader) PDB : 1I7M; Ligand: PUT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1i7m.bio3) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1I7M; Ligand: CG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1i7m.bio3) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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