Structure of PDB 1zzr Chain B Binding Site BS05

Receptor Information
>1zzr Chain B (length=411) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIVLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG
Ligand information
Ligand IDDP9
InChIInChI=1S/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/t6-,7+,8+/m1/s1
InChIKeyIUFRDGFKAVLPFZ-CSMHCCOUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCCNC(=N)N[N+]([O-])=O)C(=O)N[CH]1CN[CH](C1)C(N)=O
CACTVS 3.341N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(=O)N[C@H]1CN[C@@H](C1)C(N)=O
OpenEye OEToolkits 1.5.0C1C(CNC1C(=O)N)NC(=O)C(CCCNC(=N)N[N+](=O)[O-])N
OpenEye OEToolkits 1.5.0C1[C@H](CN[C@@H]1C(=O)N)NC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])N
ACDLabs 10.04O=C(NC1CC(C(=O)N)NC1)C(N)CCCNC(=[N@H])N[N+]([O-])=O
FormulaC11 H22 N8 O4
NameL-N(OMEGA)-NITROARGININE-(4R)-AMINO-L-PROLINE AMIDE
ChEMBLCHEMBL228077
DrugBankDB02077
ZINCZINC000013531446
PDB chain1zzr Chain B Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1zzr Exploring the Binding Conformations of Bulkier Dipeptide Amide Inhibitors in Constitutive Nitric Oxide Synthases.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Q478 S585 G586 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		Q171 S278 G279 W280 E285 Y399
Annotation score1
Binding affinityMOAD: Ki=42uM
BindingDB: Ki=100nM,IC50=640nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C108 R111 W280 E285
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1zzr, PDBe:1zzr, PDBj:1zzr
PDBsum1zzr
PubMed16285725
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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