Structure of PDB 6wyd Chain I

Receptor sequence

>6wydI (length=465) Species: 9606 (Homo sapiens)

VNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRN
QINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLP
FDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLAT
ELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPT
YRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLS
RVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMR
IGLDLPALNMQRSRDHGLPGYNAWRRFCGLPQPETVGQLGTVLRNLKLAR
KLMEQYGTPNNIDIWMGGVSEPLKRKGRVGPLLACIIGTQFRKLRDGDRF
WWENEGVFSMQQRQALAQISLPRIICDNTGITTVSKNNIFMSNSYPRDFV
NCSTLPALNLASWRE

3D structure

• PDB: 6wyd Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
• Chain: I
• Resolution: 2.55 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): T168 F170 D172 S174 R239 E242 H336
• Catalytic site (residue number reindexed from 1): T56 F58 D60 S62 R127 E130 H224
• Enzyme Commision number: 1.11.2.2: myeloperoxidase.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	7GD	I	T238 R239 E242 F366	T126 R127 E130 F254
BS02	CL	I	N326 V327 W436	N214 V215 W324
BS03	MAN	I	F439 K505	F327 K393
BS04	FUC	I	V320 R504	V208 R392
BS05	HEC	I	E242 M243 T329 F332 R333 H336 I339 L417 R424	E130 M131 T217 F220 R221 H224 I227 L305 R312
BS06	CA	I	T168 F170 D172 S174	T56 F58 D60 S62

Gene Ontology

Molecular Function

• GO:0004601 peroxidase activity
• GO:0020037 heme binding

Biological Process

• GO:0006979 response to oxidative stress

External links

• PDB: RCSB:6wyd, PDBe:6wyd, PDBj:6wyd
• PDBsum: 6wyd
• PubMed: 33007547
• UniProt: P05164|PERM_HUMAN Myeloperoxidase (Gene Name=MPO)