Structure of PDB 3wwh Chain A Binding Site BS01
Receptor Information
>3wwh Chain A (length=329) Species:
1042534
(Arthrobacter sp. KNK168) [
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AFSADTSEIVYTHDTGLDYITYSDYELDPANPLAGGAAWIEGAFVPPSEA
RISIFDQGYLHSDVTYTVFHVWNGNAFRLDDHIERLFSNAESMRIIPPLT
QDEVKEIALELVAKTELREAFVSVSITRGYSSTPGERDITKHRPQVYMYA
VPYQWIVPFDRIRDGVHAMVAQSVRRTPRSSIDPQVKNFQWGDLIRAVQE
THDRGFEAPLLLDGDGLLAEGSGFNVVVIKDGVVRSPGRAALPGITRKTV
LEIAESLGHEAILADITLAELLDADEVLGCTTAGGVWPFVSVDGNPISDG
VPGPITQSIIRRYWELNVESSSLLTPVQY
Ligand information
Ligand ID
PLP
InChI
InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKey
NGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.341
Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.5.0
Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
ACDLabs 10.04
O=P(O)(O)OCc1cnc(c(O)c1C=O)C
Formula
C8 H10 N O6 P
Name
PYRIDOXAL-5'-PHOSPHATE;
VITAMIN B6 Phosphate
ChEMBL
CHEMBL82202
DrugBank
DB00114
ZINC
ZINC000001532514
PDB chain
3wwh Chain A Residue 401 [
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Receptor-Ligand Complex Structure
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PDB
3wwh
A new target region for changing the substrate specificity of amine transaminases.
Resolution
1.65 Å
Binding residue
(original residue number in PDB)
R86 K188 E221 G224 F225 L243 G245 I246 T247 T283
Binding residue
(residue number reindexed from 1)
R85 K187 E220 G223 F224 L242 G244 I245 T246 T282
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
Y67 K188 E221 L243
Catalytic site (residue number reindexed from 1)
Y66 K187 E220 L242
Enzyme Commision number
2.6.1.18
: beta-alanine--pyruvate transaminase.
Gene Ontology
Molecular Function
GO:0003824
catalytic activity
Biological Process
GO:0019752
carboxylic acid metabolic process
GO:0046394
carboxylic acid biosynthetic process
View graph for
Molecular Function
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Biological Process
External links
PDB
RCSB:3wwh
,
PDBe:3wwh
,
PDBj:3wwh
PDBsum
3wwh
PubMed
26030619
UniProt
F7J696
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