Structure of PDB 4cx5 Chain A Binding Site BS03

Receptor Information
>4cx5 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 IDHW8
InChIInChI=1S/C21H30N4O/c1-16-11-19(25-21(22)12-16)13-17-14-23-15-20(17)26-10-6-2-3-7-18-8-4-5-9-24-18/h4-5,8-9,11-12,17,20,23H,2-3,6-7,10,13-15H2,1H3,(H2,22,25)/t17-,20+/m1/s1
InChIKeyCSFKTRORRCGDRY-XLIONFOSSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCCCCc3ccccn3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CC2CNCC2OCCCCCc3ccccn3
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCCCCc3ccccn3
ACDLabs 12.01O(CCCCCc1ncccc1)C2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc3ccccn3)c1
FormulaC21 H30 N4 O
Name4-methyl-6-{[(3R,4R)-4-{[5-(pyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine
ChEMBL
DrugBank
ZINCZINC000095921092
PDB chain4cx5 Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cx5 Mobility of a Conserved Tyrosine Residue Controls Isoform-Dependent Enzyme-Inhibitor Interactions in Nitric Oxide Synthases.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L337 Q478 P565 V567 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		L39 Q169 P256 V258 W278 E283 Y397
Annotation score1
Binding affinityBindingDB: Kd=212nM
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:4cx5, PDBe:4cx5, PDBj:4cx5
PDBsum4cx5
PubMed25089924
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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