Structure of PDB 8j9j Chain B9 Binding Site BS01

Receptor Information
>8j9j Chain B9 (length=151) Species: 3039 (Euglena gracilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKDLKKVKVTQPQSSIVLKPVPIGEPIIWSRVQHLYWRALHVIEDFPWMG
PSQTSEQFDIMLSVKEEIQKNANAAGALKDRLLEDFEAHIKRRDWMQRRV
HYFANGGPGYQTFASERHTLEQQGVWKAGTPIPFPKSDYNDDGPVEKGPY
Y
Ligand information
Ligand IDZMP
InChIInChI=1S/C25H49N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29)37-19-18-26-21(28)16-17-27-24(31)23(30)25(2,3)20-35-36(32,33)34/h23,30H,4-20H2,1-3H3,(H,26,28)(H,27,31)(H2,32,33,34)/t23-/m1/s1
InChIKeyHDTINWYIVVMRIN-HSZRJFAPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.5CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
ACDLabs 12.01OP(=O)(OCC(C(C(NCCC(=O)NCCSC(=O)CCCCCCCCCCCCC)=O)O)(C)C)O
CACTVS 3.385CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.5CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O
FormulaC25 H49 N2 O8 P S
NameS-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] tetradecanethioate
ChEMBL
DrugBank
ZINCZINC000145431082
PDB chain8j9j Chain AC Residue 201 [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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PDB8j9j Euglena's atypical respiratory chain adapts to the discoidal cristae and flexible metabolism.
Resolution3.03 Å
Binding residue
(original residue number in PDB)		A46 I50 V71 I75 N78 A79 A81 K86 L89 F93 H96 R100
Binding residue
(residue number reindexed from 1)		A39 I43 V64 I68 N71 A72 A74 K79 L82 F86 H89 R93
Annotation score1
External links