Structure of PDB 1p6h Chain A Binding Site BS04

Receptor Information
>1p6h 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]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAK
EFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAW
RNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAI
TIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQG
WKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGL
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW
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 chain1p6h Chain A Residue 790 [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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PDB1p6h Structural basis for dipeptide amide isoform-selective inhibition of neuronal nitric oxide synthase.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		S477 Q478 R481 P565 V567 S585 G586 W587 E592
Binding residue
(residue number reindexed from 1)		S168 Q169 R172 P256 V258 S276 G277 W278 E283
Annotation score1
Binding affinityMOAD: Ki=0.3uM
BindingDB: Ki=130nM
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
Biological Process
GO:0006809 nitric oxide biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1p6h, PDBe:1p6h, PDBj:1p6h
PDBsum1p6h
PubMed14718923
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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