Structure of PDB 6jc8 Chain B Binding Site BS02

Receptor Information
>6jc8 Chain B (length=512) Species: 1074250 (Actinoalloteichus sp. WH1-2216-6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEPVYADAVLNGWLTSMGLGVEYVRAEGNTVYYLDDEGREVPVLDHACGF
GSLIFGHNHPEIIAHAKAALDAGTVVHAQLSRQPRANQISRILNDIMRRE
TGRDDRYNAIFANSGAEANEICMKHAELERQERITALFAEIDAELDTARE
ALTTGTATLDTASLPLVDVDGVIADIHRHNDERRAERPLFLTLDGSFHGK
LVGSIQLTQNEPWRTPFTALSSPARFLPADEPELIGKIVEDERRSVLTLS
LDKDTVRVVERDFPVVAAIFVEPVRGGSGMKTVTPELAEELHRLRDTLGC
PLVVDEVQTGIGRTGAFFGSALLGIRGDYYTLAKAIGGGIVKNSVALIRQ
DRFLPAMEVIHSSTFAKDGLSASIALKVLEMVEADGGRVYQRVRERGQRL
EAMLESVRADHSDVVSAVWGTGLMLALELRDQSNATSQAIREKAAHGFLG
YVLAGFLLREHHIRVLPAGPRSGFLRFSPSLYITDEEIDRTETALRSLFT
ALRDQDGDRLVL
Ligand information
Ligand IDPL6
InChIInChI=1S/C13H17N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4-5,10,18H,2-3,6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/b15-5+/t10-/m0/s1
InChIKeyZZRWFCMLYWHYGX-XSFFOXFNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CCC(O)=O)C(O)=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCC(=O)O)C(=O)O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@@H](CCC(=O)O)C(=O)O)O
ACDLabs 10.04O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CCC(=O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CCC(O)=O)C(O)=O)c1O
FormulaC13 H17 N2 O9 P
Name(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-glutamic acid
ChEMBL
DrugBank
ZINCZINC000058651782
PDB chain6jc8 Chain B 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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PDB6jc8 Structural studies reveal flexible roof of active site responsible for omega-transaminase CrmG overcoming by-product inhibition.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		F55 S119 G120 A121 F207 D315 V317 Q318 K344
Binding residue
(residue number reindexed from 1)		F50 S114 G115 A116 F197 D305 V307 Q308 K334
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) V26 F207 E282 D315 Q318 K344 R486
Catalytic site (residue number reindexed from 1) V21 F197 E272 D305 Q308 K334 R476
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:6jc8, PDBe:6jc8, PDBj:6jc8
PDBsum6jc8
PubMed32814814
UniProtH8Y6N2

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