Structure of PDB 4gqe Chain B Binding Site BS05

Receptor Information
>4gqe 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 ID6KJ
InChIInChI=1S/C10H20N4O3/c1-10(2,3)17-14-9(12)13-6-4-5-7(11)8(15)16/h6-7H,4-5,11H2,1-3H3,(H2,12,14)(H,15,16)/b13-6+/t7-/m0/s1
InChIKeyTUOBZAXIKVQKKU-PQHBYJLHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)ONC(=N)N=CCCC(C(=O)O)N
CACTVS 3.370CC(C)(C)ONC(=N)N=CCC[CH](N)C(O)=O
ACDLabs 12.01O=C(O)C(N)CC/C=N/C(=[N@H])NOC(C)(C)C
CACTVS 3.370CC(C)(C)ONC(=N)N=CCC[C@H](N)C(O)=O
OpenEye OEToolkits 1.7.6[H]/N=C(\NOC(C)(C)C)/N=C/CC[C@@H](C(=O)O)N
FormulaC10 H20 N4 O3
Name(5E)-5-[(N-tert-butoxycarbamimidoyl)imino]-L-norvaline
ChEMBL
DrugBank
ZINCZINC000103529084
PDB chain4gqe Chain B Residue 803 [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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PDB4gqe Methylated N(omega)-Hydroxy-l-arginine Analogues as Mechanistic Probes for the Second Step of the Nitric Oxide Synthase-Catalyzed Reaction
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q478 P565 V567 F584 S585 G586 W587 Y588 E592 D597
Binding residue
(residue number reindexed from 1)		Q171 P258 V260 F277 S278 G279 W280 Y281 E285 D290
Annotation score1
Binding affinityMOAD: Ki=7.4mM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4gqe, PDBe:4gqe, PDBj:4gqe
PDBsum4gqe
PubMed23586781
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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