Structure of PDB 4ctx Chain A Binding Site BS04

Receptor Information
>4ctx 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 ID71S
InChIInChI=1S/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)/t17-/m1/s1
InChIKeyHKLFDCGBVFYQPQ-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)[C@H](Cc3cc(cc(n3)N)C)CN
CACTVS 3.385Cc1cc(N)nc(CCc2cncc(c2)[C@@H](CN)Cc3cc(C)cc(N)n3)c1
CACTVS 3.385Cc1cc(N)nc(CCc2cncc(c2)[CH](CN)Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)C(Cc3cc(cc(n3)N)C)CN
ACDLabs 12.01n1c(N)cc(cc1CCc2cc(cnc2)C(Cc3nc(N)cc(c3)C)CN)C
FormulaC22 H28 N6
Name6-[(2S)-3-amino-2-{5-[2-(6-amino-4-methylpyridin-2-yl)ethyl]pyridin-3-yl}propyl]-4-methylpyridin-2-amine
ChEMBLCHEMBL3262025
DrugBank
ZINCZINC000098208559
PDB chain4ctx Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ctx Nitric Oxide Synthase Inhibitors that Interact with Both a Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		Q478 P565 V567 F584 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		Q169 P256 V258 F275 W278 E283 Y397
Annotation score1
Binding affinityMOAD: Ki=70nM
BindingDB: Ki=30.0nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4ctx, PDBe:4ctx, PDBj:4ctx
PDBsum4ctx
PubMed24758147
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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