Structure of PDB 4k5e Chain A Binding Site BS03

Receptor Information
>4k5e 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
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDCCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW
Ligand information
Ligand ID1Q7
InChIInChI=1S/C17H25N5O2/c1-11-3-13(21-16(19)5-11)8-23-10-15(7-18)24-9-14-4-12(2)6-17(20)22-14/h3-6,15H,7-10,18H2,1-2H3,(H2,19,21)(H2,20,22)/t15-/m1/s1
InChIKeyFVCUZJIKIIWHJD-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COCC(CN)OCc2cc(cc(n2)N)C
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COC[C@@H](CN)OCc2cc(cc(n2)N)C
CACTVS 3.370Cc1cc(N)nc(COC[CH](CN)OCc2cc(C)cc(N)n2)c1
CACTVS 3.370Cc1cc(N)nc(COC[C@@H](CN)OCc2cc(C)cc(N)n2)c1
ACDLabs 12.01n1c(N)cc(cc1COCC(OCc2nc(N)cc(c2)C)CN)C
FormulaC17 H25 N5 O2
Name6,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
ChEMBLCHEMBL2430144
DrugBank
ZINCZINC000095921100
PDB chain4k5e Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4k5e Chiral linkers to improve selectivity of double-headed neuronal nitric oxide synthase inhibitors.
Resolution1.892 Å
Binding residue
(original residue number in PDB)		Q478 R481 P565 V567 F584 W587 E592
Binding residue
(residue number reindexed from 1)		Q169 R172 P256 V258 F275 W278 E283
Annotation score1
Binding affinityMOAD: Ki=32nM
BindingDB: Ki=32nM
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:4k5e, PDBe:4k5e, PDBj:4k5e
PDBsum4k5e
PubMed23993333
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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