Structure of PDB 8fgm Chain B Binding Site BS02

Receptor Information
>8fgm Chain B (length=419) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDV
ATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKD
TELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKY
ATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPAN
VQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRH
PKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDY
CDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTI
VDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNY
RLTPSFEYQPDPWNTHVWK
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 chain8fgm Chain A Residue 806 [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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PDB8fgm Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S339 M341 R601 V682 W683
Binding residue
(residue number reindexed from 1)		S36 M38 R298 V379 W380
Annotation score1
Enzymatic activity
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:8fgm, PDBe:8fgm, PDBj:8fgm
PDBsum8fgm
PubMed37433128
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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