Structure of PDB 4jsh Chain B Binding Site BS04

Receptor Information
>4jsh Chain B (length=420) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDV
RTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKD
TELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKY
ATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPAN
VQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRH
PKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDY
CDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTI
VDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNY
RLTPSFEYQPDPWNTHVWKG
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 chain4jsh Chain B 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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PDB4jsh In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		S334 R596 V677 W678
Binding residue
(residue number reindexed from 1)		S36 R298 V379 W380
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C117 R120 W289 E294
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:4jsh, PDBe:4jsh, PDBj:4jsh
PDBsum4jsh
PubMed23867386
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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