Receptor
PDB id Resolution Class Description Source Keywords
2WZ5 1.5 Å EC: 1.15.1.1 L38V SOD1 MUTANT COMPLEXED WITH L-METHIONINE. HOMO SAPIENS OXIDOREDUCTASE DISEASE MUTATION NEURODEGENERATION AMYOTROLATERAL SCLEROSIS METAL-BINDING ANTIOXIDANT
Ref.: STRUCTURAL DISCOVERY OF SMALL MOLECULE BINDING SITE CU-ZN HUMAN SUPEROXIDE DISMUTASE FAMILIAL AMYOTROPH LATERAL SCLEROSIS MUTANTS PROVIDES INSIGHTS FOR LEA OPTIMIZATION. J.MED.CHEM. V. 53 1402 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CU A:154;
F:154;
Part of Protein;
Part of Protein;
none;
none;
submit data
63.546 Cu [Cu+2...
MET A:158;
F:158;
Valid;
Valid;
none;
none;
submit data
149.211 C5 H11 N O2 S CSCC[...
SO4 A:156;
A:157;
A:160;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:154;
A:155;
F:155;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WZ5 1.5 Å EC: 1.15.1.1 L38V SOD1 MUTANT COMPLEXED WITH L-METHIONINE. HOMO SAPIENS OXIDOREDUCTASE DISEASE MUTATION NEURODEGENERATION AMYOTROLATERAL SCLEROSIS METAL-BINDING ANTIOXIDANT
Ref.: STRUCTURAL DISCOVERY OF SMALL MOLECULE BINDING SITE CU-ZN HUMAN SUPEROXIDE DISMUTASE FAMILIAL AMYOTROPH LATERAL SCLEROSIS MUTANTS PROVIDES INSIGHTS FOR LEA OPTIMIZATION. J.MED.CHEM. V. 53 1402 2010
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2WYZ - U5P C9 H13 N2 O9 P C1=CN(C(=O....
2 2WZ0 - ZZT C8 H11 N O Cc1ccc(c(c....
3 2WZ6 - ZO0 C15 H17 F3 N4 CN1CCCN(CC....
4 2WZ5 - MET C5 H11 N O2 S CSCC[C@@H]....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2WYZ - U5P C9 H13 N2 O9 P C1=CN(C(=O....
2 2WZ0 - ZZT C8 H11 N O Cc1ccc(c(c....
3 2WZ6 - ZO0 C15 H17 F3 N4 CN1CCCN(CC....
4 2WZ5 - MET C5 H11 N O2 S CSCC[C@@H]....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2WYZ - U5P C9 H13 N2 O9 P C1=CN(C(=O....
2 2WZ0 - ZZT C8 H11 N O Cc1ccc(c(c....
3 2WZ6 - ZO0 C15 H17 F3 N4 CN1CCCN(CC....
4 2WZ5 - MET C5 H11 N O2 S CSCC[C@@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MET; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 MET 1 1
2 MED 1 1
3 DBB 0.518519 0.655172
4 ABA 0.518519 0.655172
5 2FM 0.514286 0.666667
6 NVA 0.5 0.758621
7 MF3 0.5 0.647059
8 DAB 0.466667 0.636364
9 HSE 0.466667 0.617647
10 SME 0.457143 0.717949
11 MHO 0.457143 0.717949
12 HCS 0.451613 0.733333
13 API 0.451613 0.606061
14 CDT 0.447368 0.756757
15 2MM 0.444444 0.657143
16 NLE 0.441176 0.766667
17 ONL 0.441176 0.71875
18 UN1 0.428571 0.606061
19 11C 0.428571 0.606061
20 MSE 0.428571 0.9
21 GGL 0.424242 0.625
22 GLU 0.424242 0.625
23 DGL 0.424242 0.625
24 CBH 0.418605 0.685714
25 ORN 0.411765 0.65625
26 AME 0.410256 0.771429
27 FME 0.410256 0.84375
28 LEU 0.40625 0.666667
29 CYS 0.4 0.666667
30 C2N 0.4 0.633333
31 DCY 0.4 0.666667
32 JM6 0.4 0.7
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WZ5; Ligand: MET; Similar sites found: 140
This union binding pocket(no: 1) in the query (biounit: 2wz5.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3MTX PGT 0.00709 0.42072 None
2 5M6N 7H9 0.0003707 0.40359 1.69492
3 3UW4 MAA CHG PRO 0DQ 0.0003081 0.47728 2.17391
4 3QXV MTX 0.003996 0.40132 2.38095
5 4J6W CTP 0.004197 0.45926 2.43902
6 4L3L 5FI 0.000246 0.54563 2.61438
7 3TKY SAH 0.00617 0.45069 2.61438
8 1ZGD NAP 0.01645 0.41735 2.61438
9 4IJP 1EH 0.03174 0.41081 2.61438
10 3SAO DBH 0.0009237 0.40389 2.61438
11 3VV1 GAL FUC 0.0115 0.40201 2.61438
12 3LKJ LKJ 0.000365 0.52544 2.83688
13 3UH0 TSB 0.00008197 0.55984 3.26797
14 1HXD BTN 0.00005319 0.54958 3.26797
15 3A5Y KAA 0.0005109 0.51416 3.26797
16 2VJJ RAM GLC GAL NAG NAG GLC 0.001529 0.46321 3.26797
17 5A3T MMK 0.001866 0.4492 3.26797
18 5LRT ADP 0.001679 0.44647 3.26797
19 2I6A 5I5 0.006386 0.42318 3.26797
20 3NZ1 3NY 0.0007099 0.41612 3.26797
21 2ICK DMA 0.004506 0.41312 3.26797
22 3CBC DBS 0.0005117 0.40953 3.26797
23 2CWH NDP 0.01275 0.40452 3.26797
24 3T64 DU3 0.02327 0.40171 3.31492
25 3OV6 MK0 0.0001648 0.51843 3.52645
26 2X4Z X4Z 0.00004718 0.5661 3.92157
27 4B0T ADP 0.0006548 0.47214 3.92157
28 4PIO AVI 0.006406 0.44531 3.92157
29 1OFL NGK GCD 0.0000899 0.43753 3.92157
30 3GZ8 APR 0.003843 0.42776 3.92157
31 1N07 FMN 0.01257 0.41172 3.92157
32 4LH0 GLV 0.01439 0.41038 3.92157
33 1KZN CBN 0.009319 0.40878 3.92157
34 5FUI APY 0.0000004199 0.59704 4.57516
35 4HWT 1B2 0.00003023 0.57093 4.57516
36 1MGP PLM 0.001406 0.45958 4.57516
37 5UL4 SAM 0.001575 0.45465 4.57516
38 3PJU C2E 0.00412 0.44791 4.57516
39 2IRY DGT 0.006587 0.43953 4.57516
40 2EW5 Y12 0.007008 0.43535 4.57516
41 1NYW DAU 0.01103 0.42847 4.57516
42 4MOB ADP 0.00006638 0.42743 4.57516
43 4ZH7 FUC GAL NAG GAL FUC 0.004681 0.42485 4.57516
44 3KRU FMN 0.0141 0.41328 4.57516
45 2D6M LBT 0.0119 0.40374 4.57516
46 1RWQ 5AP 0.03991 0.40149 4.57516
47 1QKQ MAN 0.001284 0.43292 4.92958
48 4MTI 2DX 0.0003879 0.40289 5.21739
49 2RCU BUJ 0.0001062 0.54015 5.22876
50 3R96 AMP 0.0009012 0.46282 5.22876
51 3R96 ACO 0.0009012 0.46282 5.22876
52 1Y7P RIP 0.002702 0.44086 5.22876
53 2WOX NDP 0.01111 0.44002 5.22876
54 4USI ATP 0.001855 0.43589 5.22876
55 1URX AAL GAL AAL GLA 0.004616 0.42966 5.22876
56 4B74 1LH 0.01598 0.4232 5.22876
57 3MJE NDP 0.02457 0.41147 5.22876
58 1G51 AMO 0.01087 0.41084 5.22876
59 3PQB VGP 0.01064 0.40574 5.22876
60 1VPV PLM 0.0001505 0.51259 5.88235
61 4I8P NAD 0.003675 0.43716 5.88235
62 5DB3 58Q 0.01157 0.43686 5.88235
63 3IWJ NAD 0.002114 0.4336 5.88235
64 2J9D ADP 0.007022 0.4138 5.88235
65 2J9D AMP 0.00668 0.41018 5.88235
66 3CM2 X23 0.00006808 0.4155 6.15385
67 1LSH PLD 0.00005894 0.54252 6.53595
68 4OYA 1VE 0.009372 0.46947 6.53595
69 3BXF 13P 0.005745 0.4371 6.53595
70 4B7P 9UN 0.03095 0.41439 6.53595
71 2I7N ACO 0.005075 0.43135 6.66667
72 4MZQ 1VU 0.04042 0.40477 6.94444
73 2P1M IHP 0.0001093 0.52608 7.18954
74 4IGQ THR M3L GLN 0.00004365 0.51979 7.18954
75 3T1A 5MA 0.001815 0.46285 7.18954
76 2BLE 5GP 0.02574 0.41203 7.18954
77 3CXO 1N5 0.01782 0.40942 7.18954
78 1KNM LAT 0.002893 0.41164 7.69231
79 5F3I 5UJ 0.0002903 0.52131 7.84314
80 4A0M NAD 0.002225 0.47372 7.84314
81 2Q8E OGA 0.002184 0.4378 7.84314
82 2DX7 CIT 0.01188 0.41023 7.84314
83 3HGM ATP 0.01127 0.4341 8.16327
84 2BVE PH5 0.009846 0.40479 8.40336
85 3O7J 2AL 0.001567 0.46139 8.46561
86 1NXJ GLV 0.004283 0.41276 8.49673
87 4WCX MET 0.001007 0.40946 8.49673
88 2GJP BGC GLC DAF GLC GLC GLC DAF 0.0293 0.40608 8.49673
89 5L2R MLA 0.0001415 0.44292 9.15033
90 2WPF FAD 0.03149 0.42865 9.15033
91 2WPF WPF 0.04411 0.4213 9.15033
92 4OXI GAP 0.01719 0.40596 9.15033
93 3UW5 MAA CHG PRO 0DQ 0.00006924 0.4957 9.48276
94 4CS4 AXZ 0.002597 0.45362 9.80392
95 4CS4 ANP 0.002082 0.45178 9.80392
96 2DQU CPD 0.008196 0.44327 9.80392
97 4OUJ LBT 0.001949 0.4352 9.80392
98 4LO2 GAL BGC 0.002065 0.41963 9.80392
99 1IYE PGU 0.02961 0.41494 9.80392
100 3QRC SCR 0.001798 0.41427 9.80392
101 5DYO FLU 0.0003014 0.41351 9.80392
102 1ZEA DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.009927 0.41088 9.80392
103 1KGI T4A 0.002057 0.40223 10.2362
104 2QIA U20 0.00121 0.46886 10.4575
105 1M15 ADP 0.002247 0.43227 10.4575
106 1M15 ARG 0.002247 0.43227 10.4575
107 3JU6 ANP 0.002336 0.41064 10.4575
108 2BGS NDP 0.01518 0.40668 10.4575
109 5HES 032 0.03148 0.40625 10.4575
110 4JEJ 1GP 0.00172 0.43816 11.1111
111 4DQ2 BTX 0.004129 0.43381 11.1111
112 4PIV NDP 0.04654 0.40824 11.1111
113 4WOE ADP 0.0003352 0.40337 11.1111
114 5UKL SIX 0.001316 0.486 11.7647
115 5KJW 53C 0.0000322 0.45106 11.7647
116 1REQ DCA 0.008593 0.42046 11.7647
117 5FPE 3TR 0.005251 0.40004 11.7647
118 5HWV MBN 0.0002088 0.47068 12.3077
119 4Q4K FMN 0.0006665 0.49513 12.4183
120 3E9I XAH 0.002724 0.44581 12.4183
121 3PUN FUC GAL NDG FUC 0.003877 0.41237 12.4183
122 4ZTE 4RL 0.004612 0.4463 12.7962
123 1UYY BGC BGC 0.00002278 0.42978 12.9771
124 2RDE C2E 0.0001289 0.4807 13.0719
125 1MWH GTG 0.01319 0.40156 13.0719
126 3IWD M2T 0.001198 0.40642 13.2353
127 5F6U 5VK 0.00001885 0.48256 13.7255
128 1NCQ W11 0.01091 0.43445 13.7255
129 4CO3 ATP 0.02131 0.40749 14.2857
130 4DSU BZI 0.000007136 0.47241 14.3791
131 1EM6 CP4 0.03216 0.43823 14.3791
132 4L2I NAD 0.02174 0.42271 14.3791
133 1ZM1 BGC BGC BGC 0.03473 0.40015 15.0327
134 1O97 AMP 0.01199 0.44199 15.6863
135 3TTZ 07N 0.00249 0.44375 16.3399
136 1MUU SUC 0.001822 0.42778 16.3399
137 2BJK NAD 0.01462 0.40712 16.9935
138 1RYA GDP 0.006104 0.42579 18.3007
139 3WXM GTP 0.01579 0.40972 18.9542
140 4YWV SSN 0.001491 0.48682 24.183
Pocket No.: 2; Query (leader) PDB : 2WZ5; Ligand: MET; 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: 2wz5.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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