3NW2

Novel nanomolar Imidazopyridines as selective Nitric Oxide Synthase (iNOS) inhibitors: SAR and structural insights

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004517	molecular_function	nitric-oxide synthase activity
A	0006809	biological_process	nitric oxide biosynthetic process
B	0004517	molecular_function	nitric-oxide synthase activity
B	0006809	biological_process	nitric oxide biosynthetic process

Functional Information from PDB Data

site_id	AC1
Number of Residues	15
Details	BINDING SITE FOR RESIDUE HEM A 901

Chain	Residue
A	MPW1
A	MET368
A	GLU371
A	TRP457
A	TYR483
A	TYR485
A	H4B902
A	TRP188
A	ARG193
A	CYS194
A	ILE195
A	GLN199
A	MET349
A	PHE363
A	TRP366

---

site_id	AC2
Number of Residues	10
Details	BINDING SITE FOR RESIDUE H4B A 902

Chain	Residue
A	SER112
A	ARG375
A	TRP455
A	ILE456
A	TRP457
A	PHE470
A	HIS471
A	GLN472
A	GLU473
A	HEM901

---

site_id	AC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 A 907

Chain	Residue
A	LEU94
A	LYS97
A	GLN143
A	ARG448

---

site_id	AC4
Number of Residues	8
Details	BINDING SITE FOR RESIDUE MPW A 1

Chain	Residue
A	GLN257
A	ARG260
A	VAL346
A	PHE363
A	GLY365
A	GLU371
A	ARG382
A	HEM901

---

site_id	AC5
Number of Residues	15
Details	BINDING SITE FOR RESIDUE HEM B 901

Chain	Residue
B	MPW1
B	TRP188
B	ARG193
B	CYS194
B	ILE195
B	GLN199
B	LEU203
B	PHE363
B	ASN364
B	TRP366
B	GLU371
B	TRP457
B	TYR483
B	TYR485
B	H4B902

---

site_id	AC6
Number of Residues	10
Details	BINDING SITE FOR RESIDUE H4B B 902

Chain	Residue
B	HOH31
B	SER112
B	ARG375
B	ILE456
B	TRP457
B	PHE470
B	HIS471
B	GLN472
B	GLU473
B	HEM901

---

site_id	AC7
Number of Residues	8
Details	BINDING SITE FOR RESIDUE MPW B 1

Chain	Residue
B	GLN257
B	ARG260
B	VAL346
B	PHE363
B	TRP366
B	GLU371
B	ARG382
B	HEM901

---

Functional Information from PROSITE/UniProt

site_id	PS60001
Number of Residues	8
Details	NOS Nitric oxide synthase (NOS) signature. RCIGRIqW

Chain	Residue	Details
A	ARG193-TRP200

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"PubMed","id":"10562539","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"10769116","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12464241","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1DF1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1DWV","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1DWW","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1N2N","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"PubMed","id":"10562539","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"10769116","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"11669619","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12437348","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12464241","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9516116","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1DF1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1DWX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1JWJ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M8D","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M8E","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M8H","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M8I","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M9T","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1N2N","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1NOD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1QOM","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2NOD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3NOD","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	2
Details	Binding site: {"description":"axial binding residue","evidences":[{"source":"PubMed","id":"10562539","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"10769116","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"11669619","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12437348","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12464241","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9334294","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9516116","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1DF1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1DWV","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1DWW","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1DWX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1JWJ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1JWK","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M8D","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M8E","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M8H","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M8I","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M9T","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1N2N","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1NOC","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1NOD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1NOS","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1QOM","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2NOD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2NOS","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3NOD","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	8
Details	Binding site: {"evidences":[{"source":"UniProtKB","id":"P29474","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"PubMed","id":"10562539","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"10769116","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"11669619","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12437348","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12464241","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9516116","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1DF1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1DWX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1JWJ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1JWK","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M8D","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M8E","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M8H","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M8I","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M9T","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1N2N","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1NOD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1QOM","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3NOD","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI6
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"PubMed","id":"10562539","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12437348","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12464241","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1DF1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M9T","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1N2N","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI7
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"PubMed","id":"10562539","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"10769116","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12437348","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12464241","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9516116","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1DF1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1DWX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M8D","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M8E","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M8I","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M9T","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1N2N","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1NOD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1QOM","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2NOD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3NOD","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI8
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"PubMed","id":"10562539","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"10769116","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"11669619","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12437348","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12464241","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9516116","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1DF1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1DWX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1JWJ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1JWK","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M8D","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M8E","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M8H","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M8I","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1N2N","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1NOD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1QOM","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2NOD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3NOD","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI9
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"PubMed","id":"10562539","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"10769116","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9516116","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1DF1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1DWX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1NOD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1QOM","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2NOD","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3NOD","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---