Structure of PDB 6qee Chain A Binding Site BS01

Receptor Information
>6qee Chain A (length=1182) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAVSVLTMFRYAGWLDRLYMLVGTLAAIIHGVALPLMMLIFGEMTDIFAN
AGNLEDLMSNITNRSDINDTGFFMNLEEDMTTYAYYYTGIGAGVLIVAYI
QVSFWCLAAGRQIHKIRQKFFHAIMNQEIGWFDVHDVGELNTRLTDDVSK
INEGIGDKIGMFFQAMATFFGGFIIGFTRGWKLTLVILAISPVLGLSAGI
WAKILSSFTDKELHAYAKAGAVAEEVLAAIRTVIAFGGQKKELERYNNNL
EEAKRLGIKKAITANISMGAAFLLIYASYALAFWYGTTLVLSGEYSIGQV
LTVFFSVLIGAFSVGQASPNIEAFANARGAAYEVFKIIDNKPSIDSFSKS
GHKPDNIQGNLEFKNIHFSYPSRKEVQILKGLNLKVKSGQTVALVGNSGC
GKSTTVQLMQRLYDPLDGMVSIDGQDIRTINVRYLREIIGVVSQEPVLFA
TTIAENIRYGREDVTMDEIEKAVKEANAYDFIMKLPHQFDTLVGERGAQL
SGGQKQRIAIARALVRNPKILLLDQATSALDTESEAVVQAALDKAREGRT
TIVIAHRLSTVRNADVIAGFDGGVIVEQGNHDELMREKGIYFKLVMTQTP
ASFWRILKLNSTEWPYFVVGIFCAIINGGLQPAFSVIFSKIIGVFTRIDD
PETKRQNSNLFSLLFLILGIISFITFFLQGFTFGKAGEILTKRLRYMVFK
SMLRQDVSWFDDPKNTTGALTTRLANDAAQVKGATGSRLAVIFQNIANLG
TGIIISFIYGWQLTLLLLAIVPIIAIAGVVEMKMLSGQALKDKKELEGSG
KIATEAIENFRTVVSLTREQKFETMYAQSLQIPYRNAMKKAHVFGITFSF
TQAMMYFSYAACFRFGAYLVAHKLMSFEDVLLVFSAIVFGAMAVGQVSSF
APDYAKATVSASHIIRIIEKTPEIDSYSTQGLKPNMLEGNVQFSGVVFNY
PTRPSIPVLQGLSLEVKKGQTLALVGSSGCGKSTVVQLLERFYDPMAGSV
FLDGKEIKQLNVQWLRAQLGIVSQEPILFDCSIAENIAYGDNSRVVSYEE
IVRAAKEANIHQFIDSLPDKYNTRVGDKGTQLSGGQKQRIAIARALVRQP
HILLLDQATSALDTESEKVVQEALDKAREGRTCIVIAHRLSTIQNADLIV
VIQNGKVKEHGTHQQLLAQKGIYFSMVSVQAG
Ligand information
Ligand IDZQU
InChIInChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1
InChIKeyIHOVFYSQUDPMCN-DBEBIPAYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[CH](COc1cccc2ncccc12)CN3CCN(CC3)C4c5ccccc5[CH]6[CH](c7ccccc47)C6(F)F
CACTVS 3.385O[C@@H](COc1cccc2ncccc12)CN3CCN(CC3)C4c5ccccc5[C@@H]6[C@H](c7ccccc47)C6(F)F
OpenEye OEToolkits 2.0.6c1ccc2c(c1)[C@@H]3[C@@H](C3(F)F)c4ccccc4C2N5CCN(CC5)C[C@H](COc6cccc7c6cccn7)O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(c3ccccc3C4C2C4(F)F)N5CCN(CC5)CC(COc6cccc7c6cccn7)O
FormulaC32 H31 F2 N3 O2
NameZosuquidar
ChEMBLCHEMBL444172
DrugBankDB06191
ZINCZINC000100029945
PDB chain6qee Chain A Residue 1404 [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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PDB6qee Structural insight into substrate and inhibitor discrimination by human P-glycoprotein.
Resolution3.9 Å
Binding residue
(original residue number in PDB)		F302 L338 F342 A986 Q989 V990
Binding residue
(residue number reindexed from 1)		F272 L308 F312 A893 Q896 V897
Annotation score1
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Nov 15 14:35:42 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 = '6qee', asym_id = 'A', bs = 'BS01', title = 'Structural insight into substrate and inhibitor discrimination by human P-glycoprotein.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='6qee', asym_id='A', bs='BS01', title='Structural insight into substrate and inhibitor discrimination by human P-glycoprotein.')
   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 = '0005524,0016020,0016887,0055085,0140359', uniprot = '', pdbid = '6qee', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0005524,0016020,0016887,0055085,0140359', uniprot='', pdbid='6qee', 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>