Structure of PDB 1p6i Chain B Binding Site BS05

Receptor Information
>1p6i Chain B (length=410) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWK
Ligand information
Ligand IDDP3
InChIInChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
InChIKeyRMSWBHUVFNFNIZ-ZETCQYMHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NCCNC[C@@H](N)CCCNC(=N)N[N+]([O-])=O
CACTVS 3.341NCCNC[CH](N)CCCNC(=N)N[N+]([O-])=O
OpenEye OEToolkits 1.5.0C(CC(CNCCN)N)CNC(=N)N[N+](=O)[O-]
OpenEye OEToolkits 1.5.0C(C[C@@H](CNCCN)N)CNC(=N)N[N+](=O)[O-]
ACDLabs 10.04[O-][N+](=O)NC(=[N@H])NCCCC(N)CNCCN
FormulaC8 H21 N7 O2
NameN-{(4S)-4-AMINO-5-[(2-AMINOETHYL)AMINO]PENTYL}-N'-NITROGUANIDINE
ChEMBLCHEMBL227937
DrugBankDB02027
ZINCZINC000001662969
PDB chain1p6i Chain B Residue 794 [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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PDB1p6i Structural basis for dipeptide amide isoform-selective inhibition of neuronal nitric oxide synthase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		P565 S585 G586 W587 E592
Binding residue
(residue number reindexed from 1)		P258 S278 G279 W280 E285
Annotation score1
Binding affinityMOAD: Ki=0.15uM
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
Biological Process
GO:0006809 nitric oxide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1p6i, PDBe:1p6i, PDBj:1p6i
PDBsum1p6i
PubMed14718923
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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