Structure of PDB 9fxi Chain B Binding Site BS01

Receptor Information

>9fxi Chain B (length=325) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SAWPEEKNYHQPAILNSSALRQIAEGTSISEMWQNDLQPLLIERYPGSPG
SYAARQHIMQRIQRLQADWVLEIDTFLSQTPEGERSFSNIISTLNPTAKR
HLVLACHYDSKYFSHWNNRVFVGATDSAVPCAMMLELARALDKKLLSLKT
SKPDLSLQLIFFDGEEAFLHWSPQDSLYGSRHLAAKMASTPHPPGARGTS
QLHGMDLLVLLDLIGAPNPTFPNFFPNSARWFERLQAIEHELHELGLLKD
HSLEGRYFQNYSYGGVIQDDHIPFLRRGVPVLHLIPSPFPEVWHTMDDNE
ENLDESTIDNLNKILQVFVLEYLHL

Ligand information

Ligand ID

S77

InChI

InChI=1S/C18H19FN6/c1-24-12-22-23-17(24)13-6-9-25(10-7-13)18-15(3-2-8-20-18)14-4-5-16(19)21-11-14/h2-5,8,11-13H,6-7,9-10H2,1H3

InChIKey

AJIAMIPUWJQSPR-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	Cn1cnnc1C2CCN(CC2)c3c(cccn3)c4ccc(nc4)F
CACTVS 3.385	Cn1cnnc1C2CCN(CC2)c3ncccc3c4ccc(F)nc4

Formula

C18 H19 F N6

Name

2-fluoranyl-5-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridin-3-yl]pyridine

PDB chain

9fxi Chain B 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	9fxi Metal Ion Binding to Human Glutaminyl Cyclase: A Structural Perspective.
Resolution	3.06 Å
Binding residue (original residue number in PDB)	D159 E201 W207 D248 Q304 D305 W329 H330
Binding residue (residue number reindexed from 1)	D126 E165 W171 D212 Q268 D269 W293 H294
Annotation score	1

External links

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

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