Structure of PDB 1rs6 Chain A Binding Site BS05

Receptor Information
>1rs6 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 IDDP2
InChIInChI=1S/C12H28N8O4/c13-6-2-1-4-8(14)11(22)18-9(10(15)21)5-3-7-17-12(16)19-20(23)24/h8-9,23-24H,1-7,13-14H2,(H2,15,21)(H,18,22)(H3,16,17,19)/t8-,9-/m1/s1
InChIKeyVKBOUZQMRKGFCB-RKDXNWHRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CCN)C[C@H](C(=O)N[C@H](CCCNC(=N)NN(O)O)C(=O)N)N
OpenEye OEToolkits 1.5.0C(CCN)CC(C(=O)NC(CCCNC(=N)NN(O)O)C(=O)N)N
CACTVS 3.341NCCCC[C@@H](N)C(=O)N[C@H](CCCNC(=N)NN(O)O)C(N)=O
ACDLabs 10.04O=C(N)C(NC(=O)C(N)CCCCN)CCCNC(=[N@H])NN(O)O
CACTVS 3.341NCCCC[CH](N)C(=O)N[CH](CCCNC(=N)NN(O)O)C(N)=O
FormulaC12 H28 N8 O4
NameL-LYSYL-N~5~-[(Z)-(2,2-DIHYDROXYHYDRAZINO)(IMINO)METHYL]-L-ORNITHINAMIDE;
D-LYSINE-D-NITROARGININE AMIDE
ChEMBL
DrugBank
ZINC
PDB chain1rs6 Chain A Residue 792 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rs6 Structures of the Neuronal and Endothelial Nitric Oxide Synthase Heme Domain with d-Nitroarginine-Containing Dipeptide Inhibitors Bound.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Q478 R481 P565 V567 S585 G586 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		Q169 R172 P256 V258 S276 G277 W278 E283 Y397
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1rs6, PDBe:1rs6, PDBj:1rs6
PDBsum1rs6
PubMed15122883
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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