Structure of PDB 8yku Chain A Binding Site BS07

Receptor Information

>8yku Chain A (length=304) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

FELIRRFFAAAACAAPAADVALGIGDDCALLAPPAGEQLAVSTDTLVEGV
HFPAGCDPFLLAQRALAVSASDLAAMGAAPLAFTLALTLPQADAEWLQGF
ARGLDAMARQCGLALVGGDTTRGPLSMTLTVFGRVPAGQALTRAGARPGD
LLCVGGPLGEAGAALELVLERRSAPAEVAEPLLARYWTPAPQFGLGLALR
GKASAALDISDGLLADCGHIARASGVALLVECQRLQASAALSGLLAGEEA
LRQQLAAGDDYVLVFTLPPEYLGEIRAAWPAMAVIGRVEAGQGVHLLDAD
GKEL

Ligand information

Ligand ID

TPS

InChI

InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1

InChIKey

HZSAJDVWZRBGIF-UHFFFAOYSA-O

SMILES

Software	SMILES
CACTVS 3.341	Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0	Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O
ACDLabs 10.04	O=P(O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N

Formula

C12 H18 N4 O4 P S

Name

THIAMIN PHOSPHATE

PDB chain

8yku Chain A Residue 410 [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	8yku ThiL in complex with AMP-PNP
Resolution	2.17 Å
Binding residue (original residue number in PDB)	V53 H54 F55 L168 Y189 D214 D262
Binding residue (residue number reindexed from 1)	V50 H51 F52 L165 Y186 D211 D259
Annotation score	5

External links

PDB	RCSB:8yku, PDBe:8yku, PDBj:8yku
PDBsum	8yku
PubMed
UniProt	A0A232BM78

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