Structure of PDB 7nkg Chain D Binding Site BS05

Receptor Information
>7nkg Chain D (length=565) Species: 1122233 (Methermicoccus shengliensis DSM 18856) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DREQLFKKALEIKFTQEWGENKATEVSTDITSKKAKYLRLGTAQSPRKRE
FEQYGKEIAAKRGLPGYDPKLHLGGIPLGQRQITPYVVSSTDTLCDGDDL
HFVNNAAMQQMWDDIRRTVIVGMDLAHETLEKRLGKEVTPETINHYLEVL
NHAMPGAAVVQEMMVETHPGLVDDCYVKVFTGDDELADEIDKRFLIDIDK
QFGEEKAAQIKAAIGKTTWQAVHVPTIVVRTCDGATTSRWTAMQIGMSFI
AAYRMCAGEAAVADLAYAAKHAALVGMGDMLPARRARGPNEPGGLQFGYL
ADIVQADRVTDDKVKASLEVVAAGAMLYDQIWLGSYMSGGVGFTQYATAA
YTNNILDDFSYYGYEYAVDKYGGPAQAPATLETVKDIATETAIYAIEQYE
YFPTLLEDQFGGSQRAAVVAAAAGIATGLATGNSQAGLSGWYLAQYLLKE
AEGRLGFFGYDLQDQCGAANVFSYQSDEGLPLELRGPNYPNYAMNVGHQG
EYAGIASSGHIGRGDAFVVNPLVKVAFADPLLNFDFTQVRKEFAKGAVRE
FDRCAGERALILPAK
Ligand information
Ligand IDF43
InChIInChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27H,3-12,14-17H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61);/q;+2/p-1/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1
InChIKeyXLFIRMYGVLUNOY-SXMZNAGASA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@]12CC(=O)N[C@@]13C[C@H]4[C@H]([C@](C5=[N]4[Ni+]67[N]3=C([C@H]2CCC(=O)O)C=C8N6C(=C9C(=O)CC[C@@H]1C9=[N]7[C@H](C5)[C@H]1CC(=O)O)[C@H]([C@@H]8CC(=O)O)CCC(=O)O)(C)CC(=O)N)CCC(=O)O
OpenEye OEToolkits 1.7.6CC12CC(=O)NC13CC4C(C(C5=[N]4[Ni+]67[N]3=C(C2CCC(=O)O)C=C8N6C(=C9C(=O)CCC1C9=[N]7C(C5)C1CC(=O)O)C(C8CC(=O)O)CCC(=O)O)(C)CC(=O)N)CCC(=O)O
CACTVS 3.385C[C@]1(CC(N)=O)[C@H](CCC(O)=O)[C@@H]2C[C@]34NC(=O)C[C@@]3(C)[C@H](CCC(O)=O)C5=N4|[Ni+]|67|N2=C1C[C@H]8N|6=C9[C@@H](CCC(=O)C9=C%10[C@@H](CCC(O)=O)[C@H](CC(O)=O)C(=C5)[N@@]7%10)[C@@H]8CC(O)=O
CACTVS 3.385C[C]1(CC(N)=O)[CH](CCC(O)=O)[CH]2C[C]34NC(=O)C[C]3(C)[CH](CCC(O)=O)C5=N4|[Ni+]|67|N2=C1C[CH]8N|6=C9[CH](CCC(=O)C9=C%10[CH](CCC(O)=O)[CH](CC(O)=O)C(=C5)[N]7%10)[CH]8CC(O)=O
FormulaC42 H51 N6 Ni O13
NameFACTOR 430
ChEMBL
DrugBank
ZINC
PDB chain7nkg Chain D Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7nkg Structural Insights into the Methane-Generating Enzyme from a Methoxydotrophic Methanogen Reveal a Restrained Gallery of Post-Translational Modifications.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		A162 V163 V164 Q165 M251 A261
Binding residue
(residue number reindexed from 1)		A158 V159 V160 Q161 M247 A257
Annotation score1
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sat Nov 16 01:49:18 2024

A problem occurred in a Python script. Here is the sequence of function calls leading up to the error, in the order they occurred.

 /var/www/html/BioLiP/pdb.cgi in <module>()
   1435     title=pdb2title(pdbid)
   1436     if bs.startswith("BS"):
=> 1437         pubmed,uniprot=display_interaction(pdbid,asym_id,bs,title)
   1438     else:
   1439         if lig3:
pubmed = '', uniprot = '', display_interaction = <function display_interaction>, pdbid = '7nkg', asym_id = 'D', bs = 'BS05', title = 'Structural Insights into the Methane-Generating ...ned Gallery of Post-Translational Modifications. '
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='7nkg', asym_id='D', bs='BS05', title='Structural Insights into the Methane-Generating ...ned Gallery of Post-Translational Modifications. ')
   1295         display_ec(ec,csaOrig,csaRenu)
   1296     if go:
=> 1297         display_go(go,uniprot,pdbid,asym_id)
   1298     return pubmed,uniprot
   1299 
global display_go = <function display_go>, go = '0015948,0050524', uniprot = '', pdbid = '7nkg', asym_id = 'D'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0015948,0050524', uniprot='', pdbid='7nkg', asym_id='D')
    480         '''.replace("$namespace_link",namespace_link
    481           ).replace("$namespace",namespace
=>  482           ).replace("$uniprot",u
    483         ))
    484         for l,(term,name) in enumerate(go2aspect[Aspect]):
u undefined

UnboundLocalError: local variable 'u' referenced before assignment
      args = ("local variable 'u' referenced before assignment",)
      with_traceback = <built-in method with_traceback of UnboundLocalError object>