Structure of PDB 8jt3 Chain C Binding Site BS01

Receptor Information
>8jt3 Chain C (length=510) Species: 519341 (Actinoalloteichus sp. 2216-6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEPVYADAVLNGWLTSMGLGVEYVRAEGNTVYYLDDEGREVPVLDHACGF
GSLIFGHNHPEIIAHAKAALDAGTVVHAQLSRQPRANQISRILNDIMRRE
TGRDDRYNAIFANSGAEANEICMKHAELERQERITALFAEIDAELDTARE
ALTTGTATLDTASLPLVVDGVIADIHRHNDERRAERPLFLTLDGSFHGKL
VGSIQLTQNEPWRTPFTALSSPARFLPADEPELIGKIVEDERRSVLTLSL
KDTVRVVERDFPVVAAIFVEPVRGGSGMKTVTPELAEELHRLRDTLGCPL
VVDEVQTGIGRTGAFFGSALLGIRGDYYTLAKAIGGGIVKNSVALIRQDR
FLPAMEVIHSSTFAKDGLSASIALKVLEMVEADGGRVYQRVRERGQRLEA
MLESVRADHSDVVSAVWGTGLMLALELRDQSNATSQAIREKAAHGFLGYV
LAGFLLREHHIRVLPAGPRSGFLRFSPSLYITDEEIDRTETALRSLFTAL
RDQDGDRLVL
Ligand information
Ligand IDEQJ
InChIInChI=1S/C14H22N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h5-6,11,20H,2-4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b19-6+/t11-/m0/s1
InChIKeyPFHOMURYEGODJI-GBCOYWTISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCCNC(=N)N)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CCCNC(N)=N)C(O)=O)c1O
ACDLabs 12.01Cc1ncc(COP(O)(=O)O)c(\C=N\C(CCCNC(\N)=N)C(=O)O)c1O
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NCCC[C@@H](C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CCCNC(N)=N)C(O)=O)c1O
FormulaC14 H22 N5 O7 P
Name(E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-arginine
ChEMBL
DrugBank
ZINC
PDB chain8jt3 Chain C Residue 601 [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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PDB8jt3 Co-crystal structure provides insights on transaminase CrmG recognition amino donor L-Arg
Resolution2.35 Å
Binding residue
(original residue number in PDB)		F55 S119 G120 A121 F207 H208 K210 W223 E282 D315 V317 Q318 K344
Binding residue
(residue number reindexed from 1)		F50 S114 G115 A116 F196 H197 K199 W212 E270 D303 V305 Q306 K332
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
GO:0042802 identical protein binding

View graph for
Molecular Function
External links
PDB RCSB:8jt3, PDBe:8jt3, PDBj:8jt3
PDBsum8jt3
PubMed37451216
UniProtH8Y6N2

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