Structure of PDB 3q99 Chain A Binding Site BS02

Receptor Information
>3q99 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 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 chain3q99 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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PDB3q99 Temperature-dependent spin crossover in neuronal nitric oxide synthase bound with the heme-coordinating thioether inhibitors.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		Q478 P565 F584 W587 Y588 E592 D597
Binding residue
(residue number reindexed from 1)		Q169 P256 F275 W278 Y279 E283 D288
Annotation score2
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:3q99, PDBe:3q99, PDBj:3q99
PDBsum3q99
PubMed21534614
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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