Structure of PDB 2hx3 Chain A Binding Site BS04

Receptor Information
>2hx3 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 ID3HX
InChIInChI=1S/C8H21N7O3/c9-3-5-14(16)6-7(10)2-1-4-12-8(11)13-15(17)18/h7,16H,1-6,9-10H2,(H3,11,12,13)/t7-/m0/s1
InChIKeyHUOGRSGQHCPAGO-ZETCQYMHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NCCN(O)C[CH](N)CCCNC(=N)N[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)NC(=[N@H])NCCCC(N)CN(O)CCN
CACTVS 3.341NCCN(O)C[C@@H](N)CCCNC(=N)N[N+]([O-])=O
OpenEye OEToolkits 1.5.0[H]/N=C(/NCCC[C@@H](CN(CCN)O)N)\N[N+](=O)[O-]
OpenEye OEToolkits 1.5.0[H]N=C(NCCCC(CN(CCN)O)N)N[N+](=O)[O-]
FormulaC8 H21 N7 O3
Name(4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE
ChEMBLCHEMBL375949
DrugBank
ZINCZINC000014977537
PDB chain2hx3 Chain A Residue 793 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2hx3 Structure-Based Design and Synthesis of N(omega)-Nitro-l-Arginine-Containing Peptidomimetics as Selective Inhibitors of Neuronal Nitric Oxide Synthase. Displacement of the Heme Structural Water.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V567 S585 G586 W587 E592
Binding residue
(residue number reindexed from 1)		V258 S276 G277 W278 E283
Annotation score1
Binding affinityMOAD: Ki=0.12uM
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
View graph for
Biological Process
External links
PDB RCSB:2hx3, PDBe:2hx3, PDBj:2hx3
PDBsum2hx3
PubMed17425297
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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