Structure of PDB 3jt5 Chain A Binding Site BS03

Receptor Information
>3jt5 Chain A (length=407) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAK
EFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAW
RNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAI
TIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQG
WKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGL
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW
Ligand information
Ligand IDJM7
InChIInChI=1S/C9H19N3O2S/c1-2-15-6-8(11)12-5-3-4-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/t7-/m0/s1
InChIKeyGKZCWWBQARDOFD-ZETCQYMHSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(N)CCCNC(=[N@H])CSCC
OpenEye OEToolkits 1.7.0[H]/N=C(\CSCC)/NCCC[C@@H](C(=O)O)N
CACTVS 3.370CCSCC(=N)NCCC[C@H](N)C(O)=O
OpenEye OEToolkits 1.7.0CCSCC(=N)NCCCC(C(=O)O)N
CACTVS 3.370CCSCC(=N)NCCC[CH](N)C(O)=O
FormulaC9 H19 N3 O2 S
NameN~5~-[2-(ethylsulfanyl)ethanimidoyl]-L-ornithine
ChEMBL
DrugBank
ZINCZINC000044713378
PDB chain3jt5 Chain A 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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PDB3jt5 Heme-coordinating inhibitors of neuronal nitric oxide synthase. Iron-thioether coordination is stabilized by hydrophobic contacts without increased inhibitor potency.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Q478 P565 V567 F584 Y588 E592 D597
Binding residue
(residue number reindexed from 1)		Q169 P256 V258 F275 Y279 E283 D288
Annotation score2
Binding affinityMOAD: Ki=8.6uM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C106 R109 W278 E283
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:3jt5, PDBe:3jt5, PDBj:3jt5
PDBsum3jt5
PubMed20014790
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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