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BioLiP

Structure of PDB 4uh5 Chain A Binding Site BS03

Receptor Information
>4uh5 Chain A (length=416) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPRPEDVATK
DQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTEL
IYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATN
KGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQF
TEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKF
EWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDN
SRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDH
HSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLT
PSFEYQPDPWNTHVWK
Ligand information
Ligand IDEXI
InChIInChI=1S/C17H25N5/c1-13-8-15(21-17(18)9-13)5-4-14-10-16(12-20-11-14)22(3)7-6-19-2/h8-12,19H,4-7H2,1-3H3,(H2,18,21)
InChIKeyBAILAIZRWKFZJT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)N(C)CCNC
CACTVS 3.385CNCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1
FormulaC17 H25 N5
NameN1-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)-N1,N2-dimethylethane-1,2-diamine
ChEMBLCHEMBL3586661
DrugBank
ZINCZINC000261076577
PDB chain4uh5 Chain A Residue 800 [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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PDB4uh5 2-Aminopyridines with a Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity.
Resolution1.983 Å
Binding residue
(original residue number in PDB)		Q483 R486 Y567 P570 F589 W592 E597 R601
Binding residue
(residue number reindexed from 1)		Q177 R180 Y261 P264 F283 W286 E291 R295
Annotation score1
Binding affinityMOAD: Ki=59nM
BindingDB: Ki=59.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) C420 R423 W592 E597
Catalytic site (residue number reindexed from 1) C114 R117 W286 E291
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:4uh5, PDBe:4uh5, PDBj:4uh5
PDBsum4uh5
PubMed26120733
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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