Structure of PDB 9fxj Chain A Binding Site BS02

Receptor Information

>9fxj Chain A (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SAWPEEKNYHQPAILNSSALRQIAEGTSISEMWQNDLQPLLIERYPGSPG
SYAARQHIMQRIQRLQADWVLEIDTFLSQTPEGERSFSNIISTLNPTAKR
HLVLACHYDSKYFSHWNNRVFVGATDSAVPCAMMLELARALDKKLLSLKT
VSKPDLSLQLIFFDGEEAFLHWSPQDSLYGSRHLAAKMASTPHPPGARGT
SQLHGMDLLVLLDLIGAPNPTFPNFFPNSARWFERLQAIEHELHELGLLK
DHSLEGRYFQNYSYGGVIQDDHIPFLRRGVPVLHLIPSPFPEVWHTMDDN
EENLDESTIDNLNKILQVFVLEYLHL

Ligand information

Ligand ID

PBD

InChI

InChI=1S/C15H20N4O2S/c1-20-13-5-4-12(10-14(13)21-2)18-15(22)17-6-3-8-19-9-7-16-11-19/h4-5,7,9-11H,3,6,8H2,1-2H3,(H2,17,18,22)

InChIKey

FZQXMGLQANXZRP-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.370	COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC
ACDLabs 12.01	S=C(NCCCn1ccnc1)Nc2ccc(OC)c(OC)c2
OpenEye OEToolkits 1.7.0	COc1ccc(cc1OC)NC(=S)NCCCn2ccnc2

Formula

C15 H20 N4 O2 S

Name

1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]thiourea

PDB chain

9fxj Chain A Residue 402 [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	9fxj Metal Ion Binding to Human Glutaminyl Cyclase: A Structural Perspective.
Resolution	3.06 Å
Binding residue (original residue number in PDB)	D159 E201 E202 W207 D248 Q304 F325 W329 H330
Binding residue (residue number reindexed from 1)	D126 E166 E167 W172 D213 Q269 F290 W294 H295
Annotation score	1

External links

PDB	RCSB:9fxj, PDBe:9fxj, PDBj:9fxj
PDBsum	9fxj
PubMed	39125848
UniProt	Q16769\|QPCT_HUMAN Glutaminyl-peptide cyclotransferase (Gene Name=QPCT)

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