Structure of PDB 8vhh Chain A Binding Site BS01

Receptor Information

>8vhh Chain A (length=389) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KGYFGPYGGQYVPEILMGALEELEAAYEGIMKDESFWKEFNDLLRDYAGR
PTPLYFARRLSEKYGARVYLKREDLLHTGAHKINNAIGQVLLAKLMGKTR
IIAETGAGQHGVATATAAALFGMECVIYMGEEDTIRQKLNVERMKLLGAK
VVPVKSGSRTLKDAIDEALRDWITNLQTTYYVFGSVVGPHPYPIIVRNFQ
KVIGEETKKQIPEKEGRLPDYIVACVSGGSNAAGIFYPFIDSGVKLIGVE
AGGEGLETGKHAASLLKGKIGYLHGSKTFVLQDDWGQVQVSHSVSAGLDY
SGVGPEHAYWRETGKVLYDAVTDEEALDAFIELSRLEGIIPALESSHALA
YLKKINIKGKVVVVNLSGRGDKDLESVLNHPYVRERIRL

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

PDB chain

8vhh Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8vhh A combinatorially complete epistatic fitness landscape in an enzyme active site.
Resolution	2.15 Å
Binding residue (original residue number in PDB)	H82 K83 Q110 S186 G229 G230 S231 N232 G298 E345 S368
Binding residue (residue number reindexed from 1)	H81 K82 Q109 S185 G228 G229 S230 N231 G297 E344 S367
Annotation score	1

External links

PDB	RCSB:8vhh, PDBe:8vhh, PDBj:8vhh
PDBsum	8vhh
PubMed	39074291
UniProt	P50909\|TRPB1_THEMA Tryptophan synthase beta chain 1 (Gene Name=trpB1)

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