Structure of PDB 9iul Chain A Binding Site BS02

Receptor Information
>9iul Chain A (length=1335) Species: 237561 (Candida albicans SC5314) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYHGFDAHTSENIQNLARTFTHDSFKNDQLNPDSENFNAKFWVKNLRKLF
ESDPEYYKPSKLGIGYRNLRAYGVPTVTNALWKLATEGFRHFQRYFDILK
SMDAIMRPGELTVVLGRPGAGCSTLLKTIAVNTYGFHIGKESQITYDGLS
PHDIERHYRGDVIYSAETDVHFPHLSVGDTLEFAARLRTPQNRGEGIDRE
TYAKHMASVYMATYGLSHTRNTNVGNDFVRGVSGGERKRVSIAEASLSGA
NIQCWDNATRGLDSATALEFIRALKTSAVILDTTPLIAIYQCSQDAYDLF
DKVVVLYEGYQIFFGKATKAKEYFEKMGWKCPQRQTTADFLTSLTNPAER
EPLPGYEDKVPRTAQEFETYWKNSPEYAELTKEIDEYFVECERSPASPYT
VSFFMQVRYGVARNFLRMKGDPSIPIFSVFGQLVMGLILSSVFYNLSQTT
GSFYYRGAAMFFAVLFNAFSSLLEIMSLFEARPIVEKHKKYALYRPSADA
LASIISELPVKLAMSMSFNFVFYFMVNFRRNPGRFFFYWLMCIWCTFVMS
HLFRSIGAVSTSISGAMTPATVLLLAMVIYTGFVIPTPSMLGWSRWINYI
NPVGYVFESLMVNEFHGREFQCAQYVPSGPGYENISRSNQVCTAVGSVPG
NEMVSGTNYLAGAYQYYNSHKWRNLGITIGFAVFFLAIYIALTEFNKGNR
EIFFWRDLTYQVKIKKEDRVILDHVDGWVKPGQITALMGASGAGKTTLLN
CLSERVTTGIITDGERLVNGHALDSSFQRSIGYVQQQDVHLETTTVREAL
QFSAYLRQSNKISKKEKDDYVDYVIDLLEMTDYADALVGVAGEGLNVEQR
KRLTIGVELVAKPKLLLFLDEPTSGLDSQTAWSICKLMRKLADHGQAILC
TIHQPSALIMAEFDRLLFLQKGGRTAYFGELGENCQTMINYFEKYGADPC
PKEANPAEWMLQVVGAAPGSHAKQDYFEVWRNSSEYQAVREEINRMEAEL
SKLPRDNDPEALLKYAAPLWKQYLLVSWRTIVQDWRSPGYIYSKIFLVVS
AALFNGFSFFKAKNNMQGLQNQMFSVFMFFIPFNTLVQQMLPYFVKQRDV
YEVREAPSRTFSWFAFIAGQITSEIPYQVAVGTIAFFCWYYPLGLYNNAT
PTDSVNPRGVLMWMLVTAFYVYTATMGQLCMSFSELADNAANLATLLFTM
CLNFCGVLAGPDVLPGFWIFMYRCNPFTYLVQAMLSTGLANTFVKCAERE
YVSVKPPNGESCSTYLDPYIKFAGGYFETRNDGSCAFCQMSSTNTFLKSV
NSLYSERWRNFGIFIAFIAINIILTVIFYWLARVP
Ligand information
Ligand IDTPF
InChIInChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
InChIKeyRFHAOTPXVQNOHP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Fc1ccc(c(F)c1)C(O)(Cn2ncnc2)Cn3ncnc3
CACTVS 3.341OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F
OpenEye OEToolkits 1.5.0c1cc(c(cc1F)F)C(Cn2cncn2)(Cn3cncn3)O
FormulaC13 H12 F2 N6 O
Name2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL;
FLUCONAZOLE;
ALPHA-(2,4-DIFLUOROPHENYL)-ALPHA-(1H-1,2,4-TRIAZOLE-1-YLMETHYL)-1H-1,2,4-TRIAZOLE-1-ETHANOL;
ELAZOR;
TRIFLUCAN;
BIOZOLENE
ChEMBLCHEMBL106
DrugBankDB00196
ZINCZINC000000004009
PDB chain9iul Chain A Residue 1602 [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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PDB9iul Cryo-EM structures of Candida albicans Cdr1 reveal azole-substrate recognition and inhibitor blocking mechanisms.
Resolution3.3 Å
Binding residue
(original residue number in PDB)
F552 F556 F559 N1240 F1354 T1355 N1359
Binding residue
(residue number reindexed from 1)
F462 F466 F469 N1084 F1198 T1199 N1203
Annotation score1
External links
PDB RCSB:9iul, PDBe:9iul, PDBj:9iul
PDBsum9iul
PubMed39242571
UniProtQ5ANA3|CDR1_CANAL Pleiotropic ABC efflux transporter of multiple drugs CDR1 (Gene Name=CDR1)

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