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BioLiP

Structure of PDB 9ium Chain A Binding Site BS02

Receptor Information
>9ium Chain A (length=1334) Species: 237561 (Candida albicans SC5314) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYHGFDAHTSENIQNLARTFTHDSFNDQLNPDSENFNAKFWVKNLRKLFE
SDPEYYKPSKLGIGYRNLRAYGVPTVTNALWKLATEGFRHFQRYFDILKS
MDAIMRPGELTVVLGRPGAGCSTLLKTIAVNTYGFHIGKESQITYDGLSP
HDIERHYRGDVIYSAETDVHFPHLSVGDTLEFAARLRTPQNRGEGIDRET
YAKHMASVYMATYGLSHTRNTNVGNDFVRGVSGGERKRVSIAEASLSGAN
IQCWDNATRGLDSATALEFIRALKTSAVILDTTPLIAIYQCSQDAYDLFD
KVVVLYEGYQIFFGKATKAKEYFEKMGWKCPQRQTTADFLTSLTNPAERE
PLPGYEDKVPRTAQEFETYWKNSPEYAELTKEIDEYFVECERSPASPYTV
SFFMQVRYGVARNFLRMKGDPSIPIFSVFGQLVMGLILSSVFYNLSQTTG
SFYYRGAAMFFAVLFNAFSSLLEIMSLFEARPIVEKHKKYALYRPSADAL
ASIISELPVKLAMSMSFNFVFYFMVNFRRNPGRFFFYWLMCIWCTFVMSH
LFRSIGAVSTSISGAMTPATVLLLAMVIYTGFVIPTPSMLGWSRWINYIN
PVGYVFESLMVNEFHGREFQCAQYVPSGPGYENISRSNQVCTAVGSVPGN
EMVSGTNYLAGAYQYYNSHKWRNLGITIGFAVFFLAIYIALTEFNKGNRE
IFFWRDLTYQVKIKKEDRVILDHVDGWVKPGQITALMGASGAGKTTLLNC
LSERVTTGIITDGERLVNGHALDSSFQRSIGYVQQQDVHLETTTVREALQ
FSAYLRQSNKISKKEKDDYVDYVIDLLEMTDYADALVGVAGEGLNVEQRK
RLTIGVELVAKPKLLLFLDEPTSGLDSQTAWSICKLMRKLADHGQAILCT
IHQPSALIMAEFDRLLFLQKGGRTAYFGELGENCQTMINYFEKYGADPCP
KEANPAEWMLQVVGAAPGSHAKQDYFEVWRNSSEYQAVREEINRMEAELS
KLPRDNDPEALLKYAAPLWKQYLLVSWRTIVQDWRSPGYIYSKIFLVVSA
ALFNGFSFFKAKNNMQGLQNQMFSVFMFFIPFNTLVQQMLPYFVKQRDVY
EVREAPSRTFSWFAFIAGQITSEIPYQVAVGTIAFFCWYYPLGLYNNATP
TDSVNPRGVLMWMLVTAFYVYTATMGQLCMSFSELADNAANLATLLFTMC
LNFCGVLAGPDVLPGFWIFMYRCNPFTYLVQAMLSTGLANTFVKCAEREY
VSVKPPNGESCSTYLDPYIKFAGGYFETRNDGSCAFCQMSSTNTFLKSVN
SLYSERWRNFGIFIAFIAINIILTVIFYWLARVP
Ligand information
Ligand IDA1L27
InChIInChI=1S/C32H45NO7/c1-6-27-21(4)12-13-31(40-27)17-25-16-24(39-31)11-10-20(3)14-19(2)8-7-9-23-18-37-29-28(33-36)22(5)15-26(30(34)38-25)32(23,29)35/h7-10,15,19,21,24-27,29,35-36H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+,33-28-/t19-,21-,24+,25-,26-,27+,29+,31+,32+/m0/s1
InChIKeyYCAZFHUABUMOIM-JUBNYKKYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)C
OpenEye OEToolkits 2.0.7CC[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\CO[C@H]\5[C@@]4([C@@H](C=C(/C5=N/O)C)C(=O)O3)O)C)\C)C
CACTVS 3.385CC[CH]1O[C]2(CC[CH]1C)C[CH]3C[CH](CC=C(C)C[CH](C)C=CC=C4CO[CH]5C(=NO)C(=C[CH](C(=O)O3)[C]45O)C)O2
CACTVS 3.385CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\C=C(/C)C[C@@H](C)\C=C\C=C4/CO[C@@H]5\C(=N/O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2
FormulaC32 H45 N O7
Namemilbemycin oxime;
(1~{R},4~{S},5'~{S},6~{R},6'~{R},8~{R},10~{E},10~{R},13~{R},14~{E},16~{E},21~{Z},24~{S})-6'-ethyl-21-hydroxyimino-5',11,13,22-tetramethyl-24-oxidanyl-spiro[3,7,19-trioxatetracyclo[15.6.1.1^{4,8}.1^{20,24}]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one;
Milbemycin A4 oxime
ChEMBL
DrugBank
ZINC
PDB chain9ium 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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PDB9ium Cryo-EM structures of Candida albicans Cdr1 reveal azole-substrate recognition and inhibitor blocking mechanisms.
Resolution3.08 Å
Binding residue
(original residue number in PDB)		F556 F559 L562 M657 T661 L664 I1237 N1240 T1351 T1355
Binding residue
(residue number reindexed from 1)		F465 F468 L471 M566 T570 L573 I1080 N1083 T1194 T1198
Annotation score1
External links
PDB RCSB:9ium, PDBe:9ium, PDBj:9ium
PDBsum9ium
PubMed39242571
UniProtQ5ANA3|CDR1_CANAL Pleiotropic ABC efflux transporter of multiple drugs CDR1 (Gene Name=CDR1)

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