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Structure of PDB 3jt4 Chain B Binding Site BS05

Receptor Information
>3jt4 Chain B (length=411) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG
Ligand information
Ligand IDJM8
InChIInChI=1S/C10H21N3O2S/c1-2-16-7-5-9(12)13-6-3-4-8(11)10(14)15/h8H,2-7,11H2,1H3,(H2,12,13)(H,14,15)/t8-/m0/s1
InChIKeyHAZXKSBWYNTCGM-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0[H]/N=C(\CCSCC)/NCCC[C@@H](C(=O)O)N
CACTVS 3.352CCSCCC(=N)NCCC[C@H](N)C(O)=O
CACTVS 3.352CCSCCC(=N)NCCC[CH](N)C(O)=O
OpenEye OEToolkits 1.7.0CCSCCC(=N)NCCCC(C(=O)O)N
ACDLabs 11.02O=C(O)C(N)CCCNC(=[N@H])CCSCC
FormulaC10 H21 N3 O2 S
NameN~5~-[(3-(ethylsulfanyl)propanimidoyl]-L-ornithine
ChEMBL
DrugBank
ZINCZINC000044713328
PDB chain3jt4 Chain B Residue 800 [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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PDB3jt4 Heme-coordinating inhibitors of neuronal nitric oxide synthase. Iron-thioether coordination is stabilized by hydrophobic contacts without increased inhibitor potency.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q478 P565 F584 W587 Y588 E592 D597
Binding residue
(residue number reindexed from 1)		Q171 P258 F277 W280 Y281 E285 D290
Annotation score2
Binding affinityMOAD: Ki=33uM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C108 R111 W280 E285
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3jt4, PDBe:3jt4, PDBj:3jt4
PDBsum3jt4
PubMed20014790
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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