Structure of PDB 6w0s Chain A Binding Site BS01

Receptor Information
>6w0s Chain A (length=397) Species: 1463854 (Streptomyces sp. NRRL F-5053) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STLTYPFHDWSQELSPRYAQLRASDAPVCPVVSEGTGDPLWLVTRYATAV
KLLEDSRFSSEAAQASGAPRQEPVELRAPGTRGDAIAMLREAGLRSVLAD
GLGPRAVRRHQGWINDLAETLMSELASREGTFDLAADFVEPLSSALVSRT
LLGELSADERDLLAHCADTGLRFCGVTHEEQVHAFTQMHEFFLEHARRLA
GTPGEHLLKLIAEAPVDQGPLSDEALAEAGSLLVVAGFPTSSGFLCGALL
TLLRHPDAVQELHAHPERVPSAVEELLRYTPLSTGSVKRMATEDLEIDGV
RIKAGEVVMVSLEAVNHDPDAFEDPDVFRPGREGPMHFGFGRGRHFCPGN
RLARCVIEATVRAVARRPGLRLAVAPEEISWHEGLFFRRPRAIPATW
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain6w0s Chain A Residue 409 [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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PDB6w0s Molecular basis of regio- and stereo-specificity in biosynthesis of bacterial heterodimeric diketopiperazines.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R91 L152 A237 G238 T241 S242 V288 R290 G340 F341 H346 C348 P349 G350
Binding residue
(residue number reindexed from 1)		R90 L151 A236 G237 T240 S241 V287 R289 G339 F340 H345 C347 P348 G349
Annotation score4
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Thu Feb 20 14:33:37 2025

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 = '6w0s', asym_id = 'A', bs = 'BS01', title = 'Molecular basis of regio- and stereo-specificity...sis of bacterial heterodimeric diketopiperazines.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='6w0s', asym_id='A', bs='BS01', title='Molecular basis of regio- and stereo-specificity...sis of bacterial heterodimeric diketopiperazines.')
   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 = '0004497,0005506,0016705,0020037', uniprot = '', pdbid = '6w0s', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004497,0005506,0016705,0020037', uniprot='', pdbid='6w0s', asym_id='A')
    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>