Structure of PDB 6pp0 Chain D Binding Site BS01

Receptor Information
>6pp0 Chain D (length=403) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRAPEQLLSQA
RDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQA
WRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSA
ITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQH
GWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALG
LRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILE
DVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASF
MKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQP
DPW
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 chain6pp0 Chain C Residue 502 [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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PDB6pp0 First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		W445 F460 Q462 E463
Binding residue
(residue number reindexed from 1)		W368 F383 Q385 E386
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C184 R187 W356 E361
Catalytic site (residue number reindexed from 1) C107 R110 W279 E284
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:6pp0, PDBe:6pp0, PDBj:6pp0
PDBsum6pp0
PubMed32302123
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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