Structure of PDB 5ddw Chain A Binding Site BS01

Receptor Information
>5ddw Chain A (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 ID5B6
InChIInChI=1S/C19H19N4O6P/c1-12-19(25)16(13(8-22-12)11-29-30(26,27)28)10-20-9-14-6-15(24)7-18(23-14)17-4-2-3-5-21-17/h2-9,25H,10-11H2,1H3,(H,23,24)(H2,26,27,28)/b20-9+
InChIKeyMXRNEZXMCIDZEM-AWQFTUOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C/c2cc(cc(n2)c3ccccn3)O)O
OpenEye OEToolkits 1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)CN=Cc2cc(cc(n2)c3ccccn3)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN=Cc2cc(O)cc(n2)c3ccccn3)c1O
ACDLabs 12.01OP(OCc1cnc(c(c1C\N=C\c2cc(cc(n2)c3ccccn3)O)O)C)(O)=O
FormulaC19 H19 N4 O6 P
Name[5-hydroxy-4-({(E)-[(4-hydroxy-2,2'-bipyridin-6-yl)methylidene]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000584904813
PDB chain5ddw Chain A 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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PDB5ddw Biochemical and Structural Insights into the Aminotransferase CrmG in Caerulomycin Biosynthesis
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F55 G120 A121 F207 W223 D315 V317 K344
Binding residue
(residue number reindexed from 1)		F50 G115 A116 F197 W213 D305 V307 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:5ddw, PDBe:5ddw, PDBj:5ddw
PDBsum5ddw
PubMed26714051
UniProtH8Y6N2

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