Structure of PDB 4ctt Chain A Binding Site BS03

Receptor Information
>4ctt 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 IDS7K
InChIInChI=1S/C22H26N4/c1-15-8-9-25-19(10-15)7-6-17-4-3-5-18(13-17)21(23)14-20-11-16(2)12-22(24)26-20/h3-5,8-13,21H,6-7,14,23H2,1-2H3,(H2,24,26)/t21-/m0/s1
InChIKeyNRRPWROZZNIOKD-NRFANRHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccnc(CCc2cccc(c2)[C@@H](N)Cc3cc(C)cc(N)n3)c1
ACDLabs 12.01n1ccc(cc1CCc2cccc(c2)C(N)Cc3nc(N)cc(c3)C)C
OpenEye OEToolkits 1.7.6Cc1ccnc(c1)CCc2cccc(c2)C(Cc3cc(cc(n3)N)C)N
OpenEye OEToolkits 1.7.6Cc1ccnc(c1)CCc2cccc(c2)[C@H](Cc3cc(cc(n3)N)C)N
CACTVS 3.385Cc1ccnc(CCc2cccc(c2)[CH](N)Cc3cc(C)cc(N)n3)c1
FormulaC22 H26 N4
Name(S)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine
ChEMBLCHEMBL3262020
DrugBank
ZINCZINC000098209391
PDB chain4ctt 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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PDB4ctt Nitric Oxide Synthase Inhibitors that Interact with Both a Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M336 P565 V567 S585 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		M38 P256 V258 S276 W278 E283 Y397
Annotation score1
Binding affinityMOAD: Ki=903nM
BindingDB: Ki=903nM
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:4ctt, PDBe:4ctt, PDBj:4ctt
PDBsum4ctt
PubMed24758147
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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