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Structure of PDB 1p6k Chain B Binding Site BS06

Receptor Information
>1p6k 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
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWK
Ligand information
Ligand IDDP1
InChIInChI=1S/C10H22N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15-10(14)17-18(21)22/h6-7H,1-5,11-12H2,(H2,13,19)(H,16,20)(H3,14,15,17)/t6-,7-/m0/s1
InChIKeyKUZKVXUOMSVPOA-BQBZGAKWSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)NC(=[N@H])NCCCC(C(=O)NC(C(=O)N)CCN)N
OpenEye OEToolkits 1.5.0C(CC(C(=O)NC(CCN)C(=O)N)N)CNC(=N)N[N+](=O)[O-]
OpenEye OEToolkits 1.5.0C(C[C@@H](C(=O)N[C@@H](CCN)C(=O)N)N)CNC(=N)N[N+](=O)[O-]
CACTVS 3.341NCC[CH](NC(=O)[CH](N)CCCNC(=N)N[N+]([O-])=O)C(N)=O
CACTVS 3.341NCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N[N+]([O-])=O)C(N)=O
FormulaC10 H22 N8 O4
NameL-N(OMEGA)-NITROARGININE-2,4-L-DIAMINOBUTYRIC AMIDE
ChEMBLCHEMBL44833
DrugBankDB01821
ZINCZINC000012501145
PDB chain1p6k Chain B Residue 791 [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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PDB1p6k Structural basis for dipeptide amide isoform-selective inhibition of neuronal nitric oxide synthase.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		S477 Q478 R481 V567 N569 S585 G586 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		S170 Q171 R174 V260 N262 S278 G279 W280 E285 Y399
Annotation score1
Binding affinityMOAD: Ki=67uM
BindingDB: Ki=130nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1p6k, PDBe:1p6k, PDBj:1p6k
PDBsum1p6k
PubMed14718923
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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