Structure of PDB 7m4p Chain B Binding Site BS01

Receptor Information
>7m4p Chain B (length=1047) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAQFFIHRPIFAWVIALVIMLAGILTLTKMPIAQYPTIAPPTVTIAATYP
GASAETVENTVTQIIEQQMNGLDGLRYISSNSAGNGQASIQLNFEQGVDP
DIAQVQVQNKLQSATALLPEDVQRQGVTVTKSGASFLQVIAFYSPDNNLS
DSDIKDYVNSSIKEPLSRVAGVGEVQVFGGSYAMRIWLDPAKLTSYQLTP
SDIATALQAQNSQVAVGQLGGAPAVQGQVLNATVNAQSLLQTPEQFKNIF
LKNTASGAEVRLKDVARVELGSDNYQFDSKFNGKPAAGLAIKIATGANAL
DTAEAVEQRLSELRKNYPTGLADKLAYDTTPFIRLSIESVVHTLIEAVIL
VFIVMFLFLQNWRATIIPTLAVPVVVLGTFAVINIFGFSINTLTMFAMVL
AIGLLVDDAIVVVENVERVMSEDHTDPVTATSRSMQQISGALVGITSVLT
AVFVPMAFFGGTTGVIYRQFSITLVTAMVLSLIVALTFTPALCATILKQH
DPNKEPSNNIFARFFRSFNNGFDRMSHSYQNGVSRMLKGKIFSGVLYAVV
VALLVFLFQKLPSSFLPEEDQGVVMTLVQLPPNATLDRTGKVIDTMTNFF
MNEKDTVESIFTVSGFSFTGVGQNAGIGFVKLKDWSKRTTPETQIGSLIQ
RGMALNMIIKDASYVMPLQLPAMPELGVTAGFNLQLKDSSGQGHEKLIAA
RNTILGLASQDKRLVGVRPNGQEDTPQYQINVDQAQAGAMGVSIAEINNT
MRIAWGGSYINDFVDRGRVKKVYVQGDAGSRMMPEDLNKWYVRNNKGEMV
PFSAFATGEWTYGSPRLERYNGVSSVNIQGTPAPGVSSGDAMKAMEEIIG
KLPSMGLQGFDYEWTGLSLEERESGAQAPFLYALSLLIVFLCLAALYESW
SIPFSVLLVVPLGVIGAIVLTYLGMIIKGDPNLSNNIYFQVAIIAVIGLS
AKNAILIVEFAKELQEKGEDLLDATLHAAKMRLRPIIMTTLAFGFGVLPL
ALSTGAGAGSQHSVGFGVLGGVLSATFLGIFFIPVFYVWIRSIFKYK
Ligand information
Ligand IDYQM
InChIInChI=1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34-35,38,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20-,27-/m0/s1
InChIKeyAKLMFDDQCHURPW-ISIOAQNYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)[CH]1[CH]2C[CH]3Cc4c(F)cc(NC(=O)CN5CCCC5)c(O)c4C(=C3C(=O)[C]2(O)C(=C(C(N)=O)C1=O)O)O
ACDLabs 12.01O=C(Nc1cc(F)c2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c1O)CN1CCCC1
CACTVS 3.385CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(F)cc(NC(=O)CN5CCCC5)c(O)c4C(=C3C(=O)[C@]2(O)C(=C(C(N)=O)C1=O)O)O
OpenEye OEToolkits 2.0.7CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(c(c4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCCC5)F
OpenEye OEToolkits 2.0.7CN(C)C1C2CC3Cc4c(cc(c(c4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCCC5)F
FormulaC27 H31 F N4 O8
NameEravacycline
ChEMBLCHEMBL4597183
DrugBank
ZINCZINC000200151468
PDB chain7m4p Chain B Residue 1105 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7m4p Cryo-EM Determination of Eravacycline-Bound Structures of the Ribosome and the Multidrug Efflux Pump AdeJ of Acinetobacter baumannii.
Resolution2.86 Å
Binding residue
(original residue number in PDB)		F136 G179 Y327 F629
Binding residue
(residue number reindexed from 1)		F136 G179 Y327 F629
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015562 efflux transmembrane transporter activity
GO:0022857 transmembrane transporter activity
GO:0042910 xenobiotic transmembrane transporter activity
Biological Process
GO:0042908 xenobiotic transport
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7m4p, PDBe:7m4p, PDBj:7m4p
PDBsum7m4p
PubMed34044590
UniProtQ2FD94

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