Structure of PDB 7e1w Chain R Binding Site BS02

Receptor Information
>7e1w Chain R (length=552) Species: 1445611 (Mycolicibacterium smegmatis MC2 51) [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 chain7e1w Chain R Residue 606 [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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PDB7e1w Structure of Mycobacterium tuberculosis cytochrome bcc in complex with Q203 and TB47, two anti-TB drug candidates.
Resolution2.67 Å
Binding residue
(original residue number in PDB)		W151 H313 H314 G338 G373 L379 D385 T389 H397 F398 V401 R459
Binding residue
(residue number reindexed from 1)		W142 H304 H305 G329 G364 L370 D376 T380 H388 F389 V392 R450
Annotation score1
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sat Nov 16 14:34:18 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 = '7e1w', asym_id = 'R', bs = 'BS02', title = 'Structure of Mycobacterium tuberculosis cytochro... with Q203 and TB47, two anti-TB drug candidates.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='7e1w', asym_id='R', bs='BS02', title='Structure of Mycobacterium tuberculosis cytochro... with Q203 and TB47, two anti-TB drug candidates.')
   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 = '7e1w', asym_id = 'R'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004129,0009060,0015990,0016020,0020037', uniprot='', pdbid='7e1w', asym_id='R')
    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>