Structure of PDB 5g4j Chain A Binding Site BS01

Receptor Information
>5g4j Chain A (length=423) Species: 290340 (Paenarthrobacter aurescens TC1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLLARRYATIGPHSPLFYRQPLELVSGSGVWLTDAQGKVYLDGYNNVPHV
GHANPAVADAIYQQLLTVNLHTRYLNSRVVEYAEALLSKFDGALERLFLT
NSGSEANELALRIARQHTGNTGVLVSDFSYHGNTTSLAEITTGLTVHEPL
GAHVRALRIPDVSGIAEVDVPVLLEQSLADVDAAIASLQAAGHGVSVFLF
DPLFSTEGLLQLPSGYIEGVATRVRAAGGLVISDEVQSGFGRTGSGMWGY
QMFNVEPELVTMGKPMGNGHPIGAVVTTAELLDEFGRHNMFFNTFAGNPV
SSAAGLAVLRYMDQEDLMAKADQLGKYIRKRLENIAQRSGNVGSVRGRGL
FFGIDIIESDGSRNPAPALTKILIEDMRERGVLISRVGPHDNVLKMRPPL
VFGREHADILLGQLELSLASLPQ
Ligand information
Ligand IDEXT
InChIInChI=1S/C10H16N2O9P2/c1-7-10(13)9(5-11-2-3-20-22(14,15)16)8(4-12-7)6-21-23(17,18)19/h4-5,13H,2-3,6H2,1H3,(H2,14,15,16)(H2,17,18,19)/b11-5+
InChIKeyAKRAFIXJWODRLT-VZUCSPMQSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(C=NCCO[P](O)(O)=O)c1O
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1/C=N/CCOP(=O)(O)O)C
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCOP(=O)(O)O)O
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCOP(=O)(O)O)O
FormulaC10 H16 N2 O9 P2
Name{5-hydroxy-6-methyl-4-[(E)-{[2-(phosphonooxy)ethyl]imino}methyl]pyridin-3-yl}methyl dihydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000058638428
PDB chain5g4j Chain A Residue 1441 [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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PDB5g4j Structural Basis for Phospholyase Activity of a Class III Transaminase Homologue.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		Y61 G120 S121 Y147 H148 D251 V253 Q254 K281 R414
Binding residue
(residue number reindexed from 1)		Y44 G103 S104 Y130 H131 D234 V236 Q237 K264 R397
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S31 Y147 D218 D251 Q254 K281 T311 K412
Catalytic site (residue number reindexed from 1) S14 Y130 D201 D234 Q237 K264 T294 K395
Enzyme Commision number 4.2.3.2: ethanolamine-phosphate phospho-lyase.
Gene Ontology
Molecular Function
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding

View graph for
Molecular Function
External links
PDB RCSB:5g4j, PDBe:5g4j, PDBj:5g4j
PDBsum5g4j
PubMed27709756
UniProtA1RDF1

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