Structure of PDB 5bk7 Chain E Binding Site BS01

Receptor Information
>5bk7 Chain E (length=368) Species: 141454 (Streptomyces wadayamensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KENLTQWAYLALNSELNIADGHARQALSPGQQKIVNELPVLWAESEQRPV
QQIESEAHQAYFTLLGQHGYPAEPGRVLSCYSSSVSMEILARSLSASVDR
VALVHPTFDNIADLLRGNGLDLVPVEEDALHGADLSAELLSSVGCVFVTT
PNNPTGRVLAEERLRRLAEQCAEHGTVLALDTSFRGFDAAAHYDHYAVLQ
EAGCRWVVIEDTGKLWPTLDLKAGLLVFSEDIGLPVEKIYSDILLGVSPL
ILALIREFSRDAADGGLADLHAFILHNRSVVRRALAGVEGVSFPDPESRS
SVERVAFAGRTGTEVWEELQRHHVFALPCRQFHWAEPSDGDHMVRIALSR
STEPLEKSVQVLRTVLET
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 chain5bk7 Chain E Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5bk7 Streptomyces wadayamensis MppP is a PLP-Dependent Oxidase, Not an Oxygenase.
Resolution2.196 Å
Binding residue
(original residue number in PDB)		T12 D27 G28 H29 S89 S90 S91 F115 N160 D188 K221 K229 R352
Binding residue
(residue number reindexed from 1)		T5 D20 G21 H22 S82 S83 S84 F108 N153 D181 K214 K222 R345
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
GO:0046872 metal ion binding
Biological Process
GO:0006520 amino acid metabolic process
GO:0009058 biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5bk7, PDBe:5bk7, PDBj:5bk7
PDBsum5bk7
PubMed29473729
UniProtA0A0X1KHF5

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