Structure of PDB 3b3m Chain A Binding Site BS04

Receptor Information
>3b3m 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 IDJI1
InChIInChI=1S/C13H22N4O/c14-13-4-1-3-11(17-13)7-10-8-15-9-12(10)16-5-2-6-18/h1,3-4,10,12,15-16,18H,2,5-9H2,(H2,14,17)/t10-,12+/m0/s1
InChIKeySJAGNBCHAAJNEQ-CMPLNLGQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1cccc(C[CH]2CNC[CH]2NCCCO)n1
OpenEye OEToolkits 1.5.0c1cc(nc(c1)N)C[C@H]2CNC[C@H]2NCCCO
ACDLabs 10.04n1c(N)cccc1CC2CNCC2NCCCO
CACTVS 3.341Nc1cccc(C[C@H]2CNC[C@H]2NCCCO)n1
OpenEye OEToolkits 1.5.0c1cc(nc(c1)N)CC2CNCC2NCCCO
FormulaC13 H22 N4 O
Name3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}amino)propan-1-ol;
(+-)-3-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-ylamino}propan-1-ol
ChEMBLCHEMBL475797
DrugBank
ZINCZINC000024957128
PDB chain3b3m 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3b3m Minimal pharmacophoric elements and fragment hopping, an approach directed at molecular diversity and isozyme selectivity. Design of selective neuronal nitric oxide synthase inhibitors.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		W587 E592
Binding residue
(residue number reindexed from 1)		W278 E283
Annotation score1
Binding affinityMOAD: Ki=47.94uM
BindingDB: Ki=9400nM
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:3b3m, PDBe:3b3m, PDBj:3b3m
PDBsum3b3m
PubMed18321097
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

[Back to BioLiP]