Structure of PDB 6pn3 Chain A Binding Site BS02

Receptor Information
>6pn3 Chain A (length=410) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPDVRTKDQLFP
LAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAK
HAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLR
SAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICI
QQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKD
LGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNI
LEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATE
SFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEY
QPDPWNTHVW
Ligand information
Ligand IDH4B
InChIInChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1
InChIKeyFNKQXYHWGSIFBK-RPDRRWSUSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1C=2NC(CNC=2N=C(N1)N)C(O)C(O)C
OpenEye OEToolkits 1.5.0CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O
OpenEye OEToolkits 1.5.0C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O)O
CACTVS 3.341C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(=N2)N
CACTVS 3.341C[CH](O)[CH](O)[CH]1CNC2=C(N1)C(=O)NC(=N2)N
FormulaC9 H15 N5 O3
Name5,6,7,8-TETRAHYDROBIOPTERIN
ChEMBLCHEMBL1201774
DrugBankDB00360
ZINCZINC000013585233
PDB chain6pn3 Chain A Residue 802 [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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PDB6pn3 First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S334 R596 V677 W678
Binding residue
(residue number reindexed from 1)		S36 R290 V371 W372
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C109 R112 W281 E286
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:6pn3, PDBe:6pn3, PDBj:6pn3
PDBsum6pn3
PubMed32302123
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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