Structure of PDB 1vaf Chain A Binding Site BS03

Receptor Information
>1vaf Chain A (length=419) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYVRIKNWGSGEILHDTLHHKATSDFTCKSKSCLGSIMNPKSLTRGPRDK
PTPLEELLPHAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLT
LDELIFATKMAWRNAPRCIGRIQWSNLQVFDARNCSTAQEMFQHICRHIL
YATNNGNIRSAITVFPQRSDGKHDFRLWNSQLIRYAGYQMPDGTIRGDAA
TLEFTQLCIDLGWKPRYGRFDVLPLVLQADGQDPEVFEIPPDLVLEVTME
HPKYEWFQELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRD
FCDTQRYNILEEVGRRMGLETHTLASLWKDRAVTEINVAVLHSFQKQNVT
IMDHHTASESFMKHMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLN
YVLSPFYYYQIEPWKTHIW
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 chain1vaf 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]
PDB1vaf Structures of nitric oxide synthase isoforms complexed with the inhibitor AR-R17477 suggest a rational basis for specificity and inhibitor design
Resolution2.9 Å
Binding residue
(original residue number in PDB)		P344 V346 N348 F363 N364 G365 E371 Y485
Binding residue
(residue number reindexed from 1)		P268 V270 N272 F287 N288 G289 E295 Y409
Annotation score1
Binding affinityBindingDB: IC50=5000nM
Enzymatic activity
Catalytic site (original residue number in PDB) C194 R197 W366 E371
Catalytic site (residue number reindexed from 1) C118 R121 W290 E295
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:1vaf, PDBe:1vaf, PDBj:1vaf
PDBsum1vaf
PubMed15071192
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

[Back to BioLiP]