Structure of PDB 1zzr Chain A Binding Site BS04

Receptor Information
>1zzr Chain A (length=407) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIVLPTKDQLFPLAK
EFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAW
RNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAI
TIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQG
WKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGL
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW
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 A Residue 799 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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 V567 S585 G586 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		Q169 V258 S276 G277 W278 E283 Y397
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) C106 R109 W278 E283
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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