Structure of PDB 7rh7 Chain L Binding Site BS03

Receptor Information
>7rh7 Chain L (length=552) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELEARRPFPERMGPKGNLIYKLITTTDHKLIGIMYCVVCFAFFLVGGLMA
LFMRTELAMPGLQFLSNEQFNQLFTMHGTVMLLFYATPIVFGFANLVLPL
QIGAPDVAFPRLNALSFWLFLFGALIAIAGFITPGGAADFGWTAYSPLTD
AIHSPGAGGDLWIMGLAVGGLGTILGGVNMITTVVCMRAPGMTMFRMPIF
TWNILVTSILVLIAFPILTAALFGLAADRHLGAHIYDPANGGVLLWQHLF
WFFGHPEVYIIALPFFGIVSEIFPVFSRKPIFGYTTLIYATLAIAALSVA
VWAHHMYATGAVLLPFFSFMTFLIAVPTGIKFFNWIGTMWKGQLTFETPM
LFSVGFLITFLLGGLSGVLLASPPLDFHVTDSYFVIAHFHYVLFGTIVFA
TYAGIYFWFPKMTGRLLDERLGKLHFWLTFIGFHTTFLVQHWLGDEGMPR
RYADYLPTDGFTTLNVISTVGAFILGVSMLPFVWNVFKSWRYGEPVTVDD
PWGYGNSLEWATSCPPPRHNFTELPRIRSERPAFELHYPHMVERMRAEAH
VG
Ligand information
Ligand IDHEA
InChIInChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/t46-;/m0./s1
InChIKeyZGGYGTCPXNDTRV-PRYGPKJJSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=O)CCC(=O)O)C(=C(C7=C2)[C@H](CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C)CCC(=O)O)C
CACTVS 3.370CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H](O)C1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C=O)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O
CACTVS 3.370CC(C)=CCCC(C)=CCCC(C)=CCC[CH](O)C1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C=O)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O
OpenEye OEToolkits 1.7.2Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=O)CCC(=O)O)C(=C(C7=C2)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)CCC(=O)O)C
ACDLabs 12.01O=C(O)CCC1=C(C2=Cc4c(c(c3C=C5C(=C(C=6C=C7C(C=O)=C(C8=CC1=N2[Fe](n34)(N5=6)N78)CCC(=O)O)C)C(O)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C)/C=C)C
FormulaC49 H56 Fe N4 O6
NameHEME-A
ChEMBL
DrugBank
ZINC
PDB chain7rh7 Chain L Residue 603 [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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PDB7rh7 Structure of mycobacterial CIII 2 CIV 2 respiratory supercomplex bound to the tuberculosis drug candidate telacebec (Q203).
Resolution3.0 Å
Binding residue
(original residue number in PDB)		F52 L53 V54 G56 L57 A59 R63 F79 F83 H86 G87 M90 W151 F398 H399 F403 F446 R459 R460 L484
Binding residue
(residue number reindexed from 1)		F43 L44 V45 G47 L48 A50 R54 F70 F74 H77 G78 M81 W142 F389 H390 F394 F437 R450 R451 L475
Annotation score1
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sat Nov 16 01:56:06 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 = '7rh7', asym_id = 'L', bs = 'BS03', title = 'Structure of mycobacterial CIII 2 CIV 2 respirat...the tuberculosis drug candidate telacebec (Q203).'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='7rh7', asym_id='L', bs='BS03', title='Structure of mycobacterial CIII 2 CIV 2 respirat...the tuberculosis drug candidate telacebec (Q203).')
   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 = '0004129,0009060,0015990,0016020,0020037', uniprot = '', pdbid = '7rh7', asym_id = 'L'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004129,0009060,0015990,0016020,0020037', uniprot='', pdbid='7rh7', asym_id='L')
    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>