Structure of PDB 6qee Chain A Binding Site BS02

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 1405 [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)		L64 W231 Q346 M875 M948 F982 M985
Binding residue
(residue number reindexed from 1)		L34 W201 Q316 M782 M855 F889 M892
Annotation score1
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Apr 25 21:22:48 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 = '6qee', asym_id = 'A', bs = 'BS02', 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='BS02', 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>