diff options
Diffstat (limited to 'plip/test/xml/1vsn.report.xml')
| -rw-r--r-- | plip/test/xml/1vsn.report.xml | 428 |
1 files changed, 428 insertions, 0 deletions
diff --git a/plip/test/xml/1vsn.report.xml b/plip/test/xml/1vsn.report.xml new file mode 100644 index 0000000..c16b721 --- /dev/null +++ b/plip/test/xml/1vsn.report.xml @@ -0,0 +1,428 @@ +<?xml version='1.0' encoding='ASCII'?> +<report> + <plipversion>1.4.2</plipversion> + <bindingsite id="1" has_interactions="True"> + <identifiers> + <longname>NFT</longname> + <ligtype>SMALLMOLECULE</ligtype> + <hetid>NFT</hetid> + <chain>A</chain> + <position>283</position> + <composite>False</composite> + <members> + <member id="1">NFT:A:283</member> + </members> + <smiles>CC(C)CC(NC(c1ccc(cc1)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F)C(=O)NCC=N</smiles> + <inchikey>LUFZQYFBEDDLGO-UHFFFAOYSA-N</inchikey> + </identifiers> + <lig_properties> + <num_heavy_atoms>33</num_heavy_atoms> + <num_hbd>5</num_hbd> + <num_unpaired_hbd>0</num_unpaired_hbd> + <num_hba>7</num_hba> + <num_unpaired_hba>2</num_unpaired_hba> + <num_hal>3</num_hal> + <num_unpaired_hal>1</num_unpaired_hal> + <num_aromatic_rings>2</num_aromatic_rings> + <num_rotatable_bonds>12</num_rotatable_bonds> + <molweight>483.5270496</molweight> + <logp>5.9141</logp> + </lig_properties> + <interacting_chains> + <interacting_chain id="1">A</interacting_chain> + </interacting_chains> + <bs_residues> + <bs_residue aa="GLY" contact="False" id="1" min_dist="3.5">64A</bs_residue> + <bs_residue aa="LEU" contact="True" id="2" min_dist="3.2">157A</bs_residue> + <bs_residue aa="SER" contact="False" id="3" min_dist="6.2">176A</bs_residue> + <bs_residue aa="MET" contact="False" id="4" min_dist="3.8">68A</bs_residue> + <bs_residue aa="SER" contact="False" id="5" min_dist="7.3">29A</bs_residue> + <bs_residue aa="ALA" contact="False" id="6" min_dist="4.3">160A</bs_residue> + <bs_residue aa="TRP" contact="False" id="7" min_dist="3.5">26A</bs_residue> + <bs_residue aa="SER" contact="False" id="8" min_dist="3.7">24A</bs_residue> + <bs_residue aa="CYS" contact="False" id="9" min_dist="4.5">22A</bs_residue> + <bs_residue aa="GLY" contact="False" id="10" min_dist="7.3">20A</bs_residue> + <bs_residue aa="CYS" contact="False" id="11" min_dist="6.4">63A</bs_residue> + <bs_residue aa="SER" contact="False" id="12" min_dist="4.4">58A</bs_residue> + <bs_residue aa="ASP" contact="True" id="13" min_dist="3.0">61A</bs_residue> + <bs_residue aa="ALA" contact="True" id="14" min_dist="4.0">133A</bs_residue> + <bs_residue aa="TYR" contact="True" id="15" min_dist="3.4">67A</bs_residue> + <bs_residue aa="GLY" contact="False" id="16" min_dist="3.2">65A</bs_residue> + <bs_residue aa="PHE" contact="False" id="17" min_dist="7.4">28A</bs_residue> + <bs_residue aa="LEU" contact="False" id="18" min_dist="4.2">205A</bs_residue> + <bs_residue aa="THR" contact="False" id="19" min_dist="7.3">69A</bs_residue> + <bs_residue aa="TRP" contact="False" id="20" min_dist="5.8">177A</bs_residue> + <bs_residue aa="HIS" contact="True" id="21" min_dist="4.0">159A</bs_residue> + <bs_residue aa="ASN" contact="True" id="22" min_dist="2.9">158A</bs_residue> + <bs_residue aa="VAL" contact="False" id="23" min_dist="6.9">161A</bs_residue> + <bs_residue aa="ALA" contact="False" id="24" min_dist="6.8">27A</bs_residue> + <bs_residue aa="ALA" contact="False" id="25" min_dist="6.8">1156A</bs_residue> + <bs_residue aa="GLY" contact="False" id="26" min_dist="3.4">23A</bs_residue> + <bs_residue aa="GLU" contact="False" id="27" min_dist="3.3">59A</bs_residue> + <bs_residue aa="GLY" contact="False" id="28" min_dist="5.8">62A</bs_residue> + <bs_residue aa="VAL" contact="False" id="29" min_dist="6.0">132A</bs_residue> + <bs_residue aa="ASN" contact="False" id="30" min_dist="3.0">60A</bs_residue> + <bs_residue aa="ILE" contact="False" id="31" min_dist="5.7">134A</bs_residue> + <bs_residue aa="VAL" contact="False" id="32" min_dist="6.3">57A</bs_residue> + <bs_residue aa="GLN" contact="True" id="33" min_dist="3.1">19A</bs_residue> + <bs_residue aa="ASN" contact="False" id="34" min_dist="5.9">70A</bs_residue> + <bs_residue aa="GLY" contact="True" id="35" min_dist="2.9">66A</bs_residue> + </bs_residues> + <interactions> + <hydrophobic_interactions> + <hydrophobic_interaction id="1"> + <resnr>61</resnr> + <restype>ASP</restype> + <reschain>A</reschain> + <resnr_lig>283</resnr_lig> + <restype_lig>NFT</restype_lig> + <reschain_lig>A</reschain_lig> + <dist>3.67</dist> + <ligcarbonidx>1639</ligcarbonidx> + <protcarbonidx>448</protcarbonidx> + <ligcoo> + <x>-7.395</x> + <y>24.225</y> + <z>6.614</z> + </ligcoo> + <protcoo> + <x>-6.900</x> + <y>21.561</y> + <z>9.090</z> + </protcoo> + </hydrophobic_interaction> + <hydrophobic_interaction id="2"> + <resnr>67</resnr> + <restype>TYR</restype> + <reschain>A</reschain> + <resnr_lig>283</resnr_lig> + <restype_lig>NFT</restype_lig> + <reschain_lig>A</reschain_lig> + <dist>3.73</dist> + <ligcarbonidx>1622</ligcarbonidx> + <protcarbonidx>482</protcarbonidx> + <ligcoo> + <x>-2.692</x> + <y>25.499</y> + <z>5.958</z> + </ligcoo> + <protcoo> + <x>-2.449</x> + <y>29.118</y> + <z>6.843</z> + </protcoo> + </hydrophobic_interaction> + <hydrophobic_interaction id="3"> + <resnr>67</resnr> + <restype>TYR</restype> + <reschain>A</reschain> + <resnr_lig>283</resnr_lig> + <restype_lig>NFT</restype_lig> + <reschain_lig>A</reschain_lig> + <dist>3.84</dist> + <ligcarbonidx>1636</ligcarbonidx> + <protcarbonidx>481</protcarbonidx> + <ligcoo> + <x>3.244</x> + <y>26.542</y> + <z>6.729</z> + </ligcoo> + <protcoo> + <x>0.294</x> + <y>28.886</y> + <z>7.491</z> + </protcoo> + </hydrophobic_interaction> + <hydrophobic_interaction id="4"> + <resnr>133</resnr> + <restype>ALA</restype> + <reschain>A</reschain> + <resnr_lig>283</resnr_lig> + <restype_lig>NFT</restype_lig> + <reschain_lig>A</reschain_lig> + <dist>3.97</dist> + <ligcarbonidx>1636</ligcarbonidx> + <protcarbonidx>994</protcarbonidx> + <ligcoo> + <x>3.244</x> + <y>26.542</y> + <z>6.729</z> + </ligcoo> + <protcoo> + <x>6.575</x> + <y>27.872</y> + <z>5.025</z> + </protcoo> + </hydrophobic_interaction> + </hydrophobic_interactions> + <hydrogen_bonds> + <hydrogen_bond id="1"> + <resnr>19</resnr> + <restype>GLN</restype> + <reschain>A</reschain> + <resnr_lig>283</resnr_lig> + <restype_lig>NFT</restype_lig> + <reschain_lig>A</reschain_lig> + <sidechain>True</sidechain> + <dist_h-a>2.16</dist_h-a> + <dist_d-a>3.11</dist_d-a> + <don_angle>160.05</don_angle> + <protisdon>True</protisdon> + <donoridx>153</donoridx> + <donortype>Nam</donortype> + <acceptoridx>1649</acceptoridx> + <acceptortype>N2</acceptortype> + <ligcoo> + <x>2.820</x> + <y>18.145</y> + <z>6.806</z> + </ligcoo> + <protcoo> + <x>3.976</x> + <y>15.409</y> + <z>7.712</z> + </protcoo> + </hydrogen_bond> + <hydrogen_bond id="2"> + <resnr>61</resnr> + <restype>ASP</restype> + <reschain>A</reschain> + <resnr_lig>283</resnr_lig> + <restype_lig>NFT</restype_lig> + <reschain_lig>A</reschain_lig> + <sidechain>True</sidechain> + <dist_h-a>2.26</dist_h-a> + <dist_d-a>2.99</dist_d-a> + <don_angle>134.61</don_angle> + <protisdon>True</protisdon> + <donoridx>451</donoridx> + <donortype>O3</donortype> + <acceptoridx>1645</acceptoridx> + <acceptortype>N3</acceptortype> + <ligcoo> + <x>-9.805</x> + <y>23.545</y> + <z>10.596</z> + </ligcoo> + <protcoo> + <x>-9.236</x> + <y>20.949</y> + <z>9.223</z> + </protcoo> + </hydrogen_bond> + <hydrogen_bond id="3"> + <resnr>61</resnr> + <restype>ASP</restype> + <reschain>A</reschain> + <resnr_lig>283</resnr_lig> + <restype_lig>NFT</restype_lig> + <reschain_lig>A</reschain_lig> + <sidechain>True</sidechain> + <dist_h-a>1.98</dist_h-a> + <dist_d-a>2.99</dist_d-a> + <don_angle>170.22</don_angle> + <protisdon>False</protisdon> + <donoridx>1645</donoridx> + <donortype>N3</donortype> + <acceptoridx>451</acceptoridx> + <acceptortype>O3</acceptortype> + <ligcoo> + <x>-9.805</x> + <y>23.545</y> + <z>10.596</z> + </ligcoo> + <protcoo> + <x>-9.236</x> + <y>20.949</y> + <z>9.223</z> + </protcoo> + </hydrogen_bond> + <hydrogen_bond id="4"> + <resnr>66</resnr> + <restype>GLY</restype> + <reschain>A</reschain> + <resnr_lig>283</resnr_lig> + <restype_lig>NFT</restype_lig> + <reschain_lig>A</reschain_lig> + <sidechain>False</sidechain> + <dist_h-a>2.33</dist_h-a> + <dist_d-a>3.18</dist_d-a> + <don_angle>140.42</don_angle> + <protisdon>False</protisdon> + <donoridx>1631</donoridx> + <donortype>N3</donortype> + <acceptoridx>473</acceptoridx> + <acceptortype>O2</acceptortype> + <ligcoo> + <x>0.027</x> + <y>24.446</y> + <z>5.449</z> + </ligcoo> + <protcoo> + <x>0.194</x> + <y>25.010</y> + <z>8.576</z> + </protcoo> + </hydrogen_bond> + <hydrogen_bond id="5"> + <resnr>66</resnr> + <restype>GLY</restype> + <reschain>A</reschain> + <resnr_lig>283</resnr_lig> + <restype_lig>NFT</restype_lig> + <reschain_lig>A</reschain_lig> + <sidechain>False</sidechain> + <dist_h-a>2.05</dist_h-a> + <dist_d-a>2.95</dist_d-a> + <don_angle>150.59</don_angle> + <protisdon>True</protisdon> + <donoridx>470</donoridx> + <donortype>Nam</donortype> + <acceptoridx>1638</acceptoridx> + <acceptortype>O2</acceptortype> + <ligcoo> + <x>0.422</x> + <y>22.065</y> + <z>7.006</z> + </ligcoo> + <protcoo> + <x>-1.810</x> + <y>23.106</y> + <z>8.621</z> + </protcoo> + </hydrogen_bond> + <hydrogen_bond id="6"> + <resnr>158</resnr> + <restype>ASN</restype> + <reschain>A</reschain> + <resnr_lig>283</resnr_lig> + <restype_lig>NFT</restype_lig> + <reschain_lig>A</reschain_lig> + <sidechain>False</sidechain> + <dist_h-a>1.95</dist_h-a> + <dist_d-a>2.92</dist_d-a> + <don_angle>167.45</don_angle> + <protisdon>False</protisdon> + <donoridx>1629</donoridx> + <donortype>Nam</donortype> + <acceptoridx>1199</acceptoridx> + <acceptortype>O2</acceptortype> + <ligcoo> + <x>1.645</x> + <y>21.274</y> + <z>5.306</z> + </ligcoo> + <protcoo> + <x>3.137</x> + <y>21.570</y> + <z>2.817</z> + </protcoo> + </hydrogen_bond> + </hydrogen_bonds> + <water_bridges> + <water_bridge id="1"> + <resnr>159</resnr> + <restype>HIS</restype> + <reschain>A</reschain> + <resnr_lig>283</resnr_lig> + <restype_lig>NFT</restype_lig> + <reschain_lig>A</reschain_lig> + <dist_a-w>3.67</dist_a-w> + <dist_d-w>3.13</dist_d-w> + <don_angle>126.73</don_angle> + <water_angle>116.36</water_angle> + <protisdon>True</protisdon> + <donor_idx>1210</donor_idx> + <donortype>Nar</donortype> + <acceptor_idx>1649</acceptor_idx> + <acceptortype>N2</acceptortype> + <water_idx>1758</water_idx> + <ligcoo> + <x>2.820</x> + <y>18.145</y> + <z>6.806</z> + </ligcoo> + <protcoo> + <x>6.401</x> + <y>19.307</y> + <z>4.971</z> + </protcoo> + <watercoo> + <x>3.860</x> + <y>18.563</y> + <z>3.309</z> + </watercoo> + </water_bridge> + </water_bridges> + <salt_bridges/> + <pi_stacks/> + <pi_cation_interactions/> + <halogen_bonds> + <halogen_bond id="1"> + <resnr>67</resnr> + <restype>TYR</restype> + <reschain>A</reschain> + <resnr_lig>283</resnr_lig> + <restype_lig>NFT</restype_lig> + <reschain_lig>A</reschain_lig> + <sidechain>True</sidechain> + <dist>3.37</dist> + <don_angle>156.70</don_angle> + <acc_angle>100.53</acc_angle> + <don_idx>1627</don_idx> + <donortype>F</donortype> + <acc_idx>485</acc_idx> + <acceptortype>O3</acceptortype> + <ligcoo> + <x>-1.862</x> + <y>29.303</y> + <z>4.507</z> + </ligcoo> + <protcoo> + <x>-1.005</x> + <y>26.276</y> + <z>3.287</z> + </protcoo> + </halogen_bond> + <halogen_bond id="2"> + <resnr>157</resnr> + <restype>LEU</restype> + <reschain>A</reschain> + <resnr_lig>283</resnr_lig> + <restype_lig>NFT</restype_lig> + <reschain_lig>A</reschain_lig> + <sidechain>False</sidechain> + <dist>3.24</dist> + <don_angle>141.32</don_angle> + <acc_angle>129.13</acc_angle> + <don_idx>1628</don_idx> + <donortype>F</donortype> + <acc_idx>1191</acc_idx> + <acceptortype>O2</acceptortype> + <ligcoo> + <x>2.348</x> + <y>25.905</y> + <z>0.550</z> + </ligcoo> + <protcoo> + <x>0.124</x> + <y>24.593</y> + <z>2.500</z> + </protcoo> + </halogen_bond> + </halogen_bonds> + <metal_complexes/> + </interactions> + <mappings> + <smiles_to_pdb>1:1636,2:1634,3:1635,4:1633,5:1632,6:1631,7:1624,8:1623,9:1621,10:1620,11:1619,12:1618,13:1622,14:1617,15:1639,16:1640,17:1641,18:1642,19:1643,20:1644,21:1645,22:1646,23:1647,24:1625,25:1626,26:1627,27:1628,28:1637,29:1638,30:1629,31:1630,32:1648,33:1649</smiles_to_pdb> + </mappings> + </bindingsite> + <date_of_creation>2018/08/07</date_of_creation> + <citation_information>Salentin,S. et al. PLIP: fully automated protein-ligand interaction profiler. Nucl. Acids Res. (1 July 2015) 43 (W1): W443-W447. doi: 10.1093/nar/gkv315</citation_information> + <mode>default</mode> + <pdbid>1VSN</pdbid> + <pdbfile>./1vsn.pdb</pdbfile> + <pdbfixes>False</pdbfixes> + <filename>1vsn.pdb</filename> + <excluded_ligands/> +</report> |