7LAN

CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-30 AKA 7-[(3~{S},4~{R},6~{R})-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-3~{H}-triazolo[4,5-b]pyridin-5-amine

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004601	molecular_function	peroxidase activity
A	0006979	biological_process	response to oxidative stress
A	0020037	molecular_function	heme binding
B	0004601	molecular_function	peroxidase activity
B	0006979	biological_process	response to oxidative stress
B	0020037	molecular_function	heme binding
D	0004601	molecular_function	peroxidase activity
D	0006979	biological_process	response to oxidative stress
D	0020037	molecular_function	heme binding
E	0004601	molecular_function	peroxidase activity
E	0006979	biological_process	response to oxidative stress
E	0020037	molecular_function	heme binding
F	0004601	molecular_function	peroxidase activity
F	0006979	biological_process	response to oxidative stress
F	0020037	molecular_function	heme binding
G	0004601	molecular_function	peroxidase activity
G	0006979	biological_process	response to oxidative stress
G	0020037	molecular_function	heme binding
H	0004601	molecular_function	peroxidase activity
H	0006979	biological_process	response to oxidative stress
H	0020037	molecular_function	heme binding
I	0004601	molecular_function	peroxidase activity
I	0006979	biological_process	response to oxidative stress
I	0020037	molecular_function	heme binding

Functional Information from PROSITE/UniProt

site_id	PS00435
Number of Residues	11
Details	PEROXIDASE_1 Peroxidases proximal heme-ligand signature. EMPELTSMHTL

Chain	Residue	Details
B	GLU242-LEU252

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	ACT_SITE: Proton acceptor

Chain	Residue	Details
E	MET190
G	MET190
I	MET190
B	MET190

---

site_id	SWS_FT_FI2
Number of Residues	12
Details	BINDING: covalent => ECO:0000269|PubMed:23843990, ECO:0000269|PubMed:7840679, ECO:0007744|PDB:1CXP, ECO:0007744|PDB:4EJX

Chain	Residue	Details
E	THR337
E	LEU338
G	ASN189
G	THR337
G	LEU338
I	ASN189
I	THR337
I	LEU338
B	ASN189
B	THR337
B	LEU338
E	ASN189

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	BINDING:

Chain	Residue	Details
E	SER191
G	SER191
I	SER191
B	SER191

---

site_id	SWS_FT_FI4
Number of Residues	16
Details	BINDING: BINDING => ECO:0000269|PubMed:10766826, ECO:0000269|PubMed:11705390, ECO:0000269|PubMed:7840679, ECO:0007744|PDB:1CXP, ECO:0007744|PDB:1D2V, ECO:0007744|PDB:1D7W, ECO:0007744|PDB:1DNU, ECO:0007744|PDB:1DNW, ECO:0007744|PDB:1MHL

Chain	Residue	Details
E	GLU263
E	LYS265
E	LEU267
E	PRO269
G	GLU263
G	LYS265
G	LEU267
G	PRO269
I	GLU263
I	LYS265
I	LEU267
I	PRO269
B	LYS265
B	LEU267
B	PRO269
B	GLU263

---

site_id	SWS_FT_FI5
Number of Residues	4
Details	BINDING: axial binding residue => ECO:0000269|PubMed:23843990, ECO:0000269|PubMed:7840679, ECO:0007744|PDB:1CXP, ECO:0007744|PDB:4EJX

Chain	Residue	Details
I	PRO431
B	PRO431
E	PRO431
G	PRO431

---

site_id	SWS_FT_FI6
Number of Residues	4
Details	SITE: Transition state stabilizer

Chain	Residue	Details
E	TYR334
G	TYR334
I	TYR334
B	TYR334

---

site_id	SWS_FT_FI7
Number of Residues	4
Details	MOD_RES: Cysteine sulfenic acid (-SOH) => ECO:0000269|PubMed:7840679

Chain	Residue	Details
E	GLU245
G	GLU245
I	GLU245
B	GLU245

---

site_id	SWS_FT_FI8
Number of Residues	4
Details	CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:16740002, ECO:0000269|PubMed:20332087

Chain	Residue	Details
B	LEU252
E	LEU252
G	LEU252
I	LEU252

---

site_id	SWS_FT_FI9
Number of Residues	8
Details	CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:19159218, ECO:0000269|PubMed:20332087, ECO:0000269|PubMed:23843990, ECO:0007744|PDB:4EJX

Chain	Residue	Details
G	VAL284
G	VAL320
I	VAL284
I	VAL320
B	VAL284
B	VAL320
E	VAL284
E	VAL320

---

site_id	SWS_FT_FI10
Number of Residues	4
Details	CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:16335952, ECO:0000269|PubMed:16740002, ECO:0000269|PubMed:20332087, ECO:0000269|PubMed:23843990, ECO:0007744|PDB:4EJX

Chain	Residue	Details
B	ARG412
E	ARG412
G	ARG412
I	ARG412

---

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	2
Details	M-CSA 601

Chain	Residue	Details
B	TYR334	electrostatic stabiliser
B	MET190	proton shuttle (general acid/base)

---

site_id	MCSA2
Number of Residues	2
Details	M-CSA 601

Chain	Residue	Details
E	TYR334	electrostatic stabiliser
E	MET190	proton shuttle (general acid/base)

---

site_id	MCSA3
Number of Residues	2
Details	M-CSA 601

Chain	Residue	Details
G	TYR334	electrostatic stabiliser
G	MET190	proton shuttle (general acid/base)

---

site_id	MCSA4
Number of Residues	2
Details	M-CSA 601

Chain	Residue	Details
I	TYR334	electrostatic stabiliser
I	MET190	proton shuttle (general acid/base)

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