Structure of PDB 1vag Chain A Binding Site BS04

Receptor Information
>1vag Chain A (length=420) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPE
DVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQL
KDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHV
KYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDP
ANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPI
RHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVR
DYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKV
TIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEML
NYRLTPSFEYQPDPWNTHVW
Ligand information
Ligand IDARR
InChIInChI=1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)
InChIKeyZZVGLDBDDYESAB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1cccs1)Nc2ccc(cc2)CCNCc3cccc(c3)Cl
ACDLabs 10.04Clc1cccc(c1)CNCCc3ccc(NC(=[N@H])c2sccc2)cc3
OpenEye OEToolkits 1.5.0[H]/N=C(/c1cccs1)\Nc2ccc(cc2)CCNCc3cccc(c3)Cl
CACTVS 3.341Clc1cccc(CNCCc2ccc(NC(=N)c3sccc3)cc2)c1
FormulaC20 H20 Cl N3 S
NameN-(4-{2-[(3-CHLOROBENZYL)AMINO]ETHYL}PHENYL)THIOPHENE-2-CARBOXIMIDAMIDE;
N-(4-(2-((3-CHLOROPHENYLMETHYL)AMINO)ETHYL)PHENYL)-2-THIOPHECARBOXAMIDINE
ChEMBLCHEMBL293212
DrugBankDB03449
ZINCZINC000001895591
PDB chain1vag Chain A Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1vag Structures of nitric oxide synthase isoforms complexed with the inhibitor AR-R17477 suggest a rational basis for specificity and inhibitor design
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L337 P565 V567 F584 S585 G586 E592 Y706
Binding residue
(residue number reindexed from 1)		L41 P269 V271 F288 S289 G290 E296 Y410
Annotation score1
Binding affinityBindingDB: IC50=120nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C119 R122 W291 E296
Enzyme Commision number 1.14.13.39: nitric-oxide synthase (NADPH).
Gene Ontology
Molecular Function
GO:0004517 nitric-oxide synthase activity
GO:0020037 heme binding
Biological Process
GO:0006809 nitric oxide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1vag, PDBe:1vag, PDBj:1vag
PDBsum1vag
PubMed15071192
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

[Back to BioLiP]