Structure of PDB 7nkg Chain G Binding Site BS04

Receptor Information
>7nkg Chain G (length=562) Species: 1122233 (Methermicoccus shengliensis DSM 18856) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQLFKKALEIKFTQEWGENKATEVSTDITSKKAKYLRLGTAQSPRKREFE
QYGKEIAAKRGLPGYDPKLHLGGIPLGQRQITPYVVSSTDTLCDGDDLHF
VNNAAMQQMWDDIRRTVIVGMDLAHETLEKRLGKEVTPETINHYLEVLNH
AMPGAAVVQEMMVETHPGLVDDCYVKVFTGDDELADEIDKRFLIDIDKQF
GEEKAAQIKAAIGKTTWQAVHVPTIVVRTCDGATTSRWTAMQIGMSFIAA
YRMCAGEAAVADLAYAAKHAALVGMGDMLPARRARGPNEPGGLQFGYLAD
IVQADRVTDDKVKASLEVVAAGAMLYDQIWLGSYMSGGVGFTQYATAAYT
NNILDDFSYYGYEYAVDKYGGPAQAPATLETVKDIATETAIYAIEQYEYF
PTLLEDQFGGSQRAAVVAAAAGIATGLATGNSQAGLSGWYLAQYLLKEAE
GRLGFFGYDLQDQCGAANVFSYQSDEGLPLELRGPNYPNYAMNVGHQGEY
AGIASSGHIGRGDAFVVNPLVKVAFADPLLNFDFTQVRKEFAKGAVREFD
RCAGERALILPA
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 G Residue 605 [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 Q248 M251 A261
Binding residue
(residue number reindexed from 1)		A156 V157 V158 Q159 Q242 M245 A255
Annotation score1
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sat Nov 16 05:45:27 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 = 'G', bs = 'BS04', 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='G', bs='BS04', 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 = 'G'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0015948,0050524', uniprot='', pdbid='7nkg', asym_id='G')
    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>