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Structure of PDB 4qre Chain A Binding Site BS01

Receptor Information >4qre Chain A (length=519) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] AKETFYITTPIYYPSGNLHIGHAYSTVAGDVIARYKRMQGYDVRYLTGTD EHGQKIQEKAQKAGKTEIEYLDEMIAGIKQLWAKLEISNDDFIRTTEERH KHVVEQVFERLLKQGDIYLGEYEGWYSVPDETYYTESQLVDPQYENGKII GGKSPDSGHEVELVKEESYFFNISKYTDRLLEFYDQNPDFIQPPSRKNEM INNFIKPGLADLAVSRTSFNWGVHVPSNPKHVVYVWIDALVNYISALGYL SDDESLFNKYWPADIHLMAKEIVRFHSIIWPILLMALDLPLPKKVFAHGW ILMKDGKMSKSKGNVVDPNILIDRYGLDATRYYLMRELPFGSDGVFTPEA FVERTNFDLANDLGNLVNRTISMVNKYFDGELPAYQGPLHELDEEMEAMA LETVKSYTESMESLQFSVALSTVWKFISRTNKYIDETTPWVLAKDDSQKD MLGNVMAHLVENIRYAAVLLRPFLTHAPKEIFEQLNINNPQFMEFSSLEQ YGVLTESIMVTGQPKPIFP

Ligand information Ligand ID 3BG InChI InChI=1S/C27H31N7O4/c1-17-13-22(36-3)23(37-4)14-21(17)38-26-15-24(28-16-25-29-19-7-5-6-8-20(19)30-25)31-27(32-26)34-11-9-33(10-12-34)18(2)35/h5-8,13-15H,9-12,16H2,1-4H3,(H,29,30)(H,28,31,32) InChIKey QDJWEGQUTGIBNS-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.385 COc1cc(C)c(Oc2cc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCN(CC5)C(C)=O)cc1OC ACDLabs 12.01 O=C(N5CCN(c4nc(NCc2nc1ccccc1n2)cc(Oc3cc(OC)c(OC)cc3C)n4)CC5)C OpenEye OEToolkits 1.7.6 Cc1cc(c(cc1Oc2cc(nc(n2)N3CCN(CC3)C(=O)C)NCc4[nH]c5ccccc5n4)OC)OC Formula C27 H31 N7 O4 Name 1-(4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(4,5-dimethoxy-2-methylphenoxy)pyrimidin-2-yl}piperazin-1-yl)ethanone ChEMBL DrugBank ZINC ZINC000263620926 PDB chain 4qre Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 4qre Discovery and SAR of a Novel Series of Pyrimidine Antibacterials Targeting Methionyl-tRNA Synthetase Resolution 1.7 Å Binding residue (original residue number in PDB) P11 I12 Y14 D51 H53 T133 Y134 F220 V234 Y235 V236 D239 A240 Y244 I273 F276 Binding residue (residue number reindexed from 1) P10 I11 Y13 D50 H52 T132 Y133 F219 V233 Y234 V235 D238 A239 Y243 I272 F275 Annotation score 1

Gene Ontology --> -->

UnboundLocalError

Python 3.6.8: /usr/bin/python3 Thu May 22 23:20:50 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>()

1701     title=pdb2title(pdbid)

1702     if bs.startswith("BS"):

=> 1703         pubmed,uniprot=display_interaction(pdbid,asym_id,bs,title)

1704     else:

1705         if lig3:

pubmed = '', uniprot = '', display_interaction = <function display_interaction>, pdbid = '4qre', asym_id = 'A', bs = 'BS01', title = 'Discovery and SAR of a Novel Series of Pyrimidine Antibacterials Targeting Methionyl-tRNA Synthetase'

/var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4qre', asym_id='A', bs='BS01', title='Discovery and SAR of a Novel Series of Pyrimidine Antibacterials Targeting Methionyl-tRNA Synthetase')

1326         display_ec(ec,csaOrig,csaRenu)

1327     if go:

=> 1328         display_go(go,uniprot,pdbid,asym_id)

1329     return pubmed,uniprot

1330

global display_go = <function display_go>, go = '0000166,0004812,0004825,0005524,0006418,0006431', uniprot = '', pdbid = '4qre', asym_id = 'A'

/var/www/html/BioLiP/pdb.cgi in display_go(go='0000166,0004812,0004825,0005524,0006418,0006431', uniprot='', pdbid='4qre', asym_id='A')

484         '''.replace("$namespace_link",namespace_link

485           ).replace("$namespace",namespace

=>  486           ).replace("$uniprot",u

487         ))

488         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>