Structure of PDB 4cx7 Chain A Binding Site BS03

Receptor Information
>4cx7 Chain A (length=413) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RHVRIKNWGSGMTFQDTLHHKAKGICLGSIMTPKSLTRGPRDKPTPPDEL
LPQAIEFVNQYYGSFKEAKIEEHLARVEAVTKEIETTGTYQLTGDELIFA
TKQAWRNAPRCIGRIQWSNLQVFDARSCSTAREMFEHICRHVRYSTNNGN
IRSAITVFPQRSDGKHDFRVWNAQLIRYAGYQMPDGSIRGDPANVEFTQL
CIDLGWKPKYGRFDVVPLVLQANGRDPELFEIPPDLVLEVAMEHPKYEWF
RELELKWYALPAVANMLLEVGGLEFPGCPFNGWYMGTEIGVRDFCDVQRY
NILEEVGRRMGLETHKLASLWKDQAVVEINIAVLHSFQKQNVTIMDHHSA
AESFMKYMQNEYRSRGGCPADWIWLVPPMSGSITPVFHQEMLNYVLSPFY
YYQVEAWKTHVWQ
Ligand information
Ligand IDS71
InChIInChI=1S/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)/t17-/m0/s1
InChIKeyHKLFDCGBVFYQPQ-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(N)nc(CCc2cncc(c2)[CH](CN)Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)C(Cc3cc(cc(n3)N)C)CN
CACTVS 3.385Cc1cc(N)nc(CCc2cncc(c2)[C@H](CN)Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)[C@@H](Cc3cc(cc(n3)N)C)CN
ACDLabs 12.01n1c(N)cc(cc1CCc2cc(cnc2)C(Cc3nc(N)cc(c3)C)CN)C
FormulaC22 H28 N6
Name(R)-6-(3-amino-2-(5-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)propyl)-4-methylpyridin-2-amine
ChEMBLCHEMBL3262026
DrugBank
ZINCZINC000098209390
PDB chain4cx7 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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PDB4cx7 Mobility of a Conserved Tyrosine Residue Controls Isoform-Dependent Enzyme-Inhibitor Interactions in Nitric Oxide Synthases.
Resolution3.16 Å
Binding residue
(original residue number in PDB)		M120 Q263 P350 W372 E377 Y491
Binding residue
(residue number reindexed from 1)		M31 Q174 P261 W283 E288 Y402
Annotation score1
Binding affinityBindingDB: Ki=6629nM
Enzymatic activity
Catalytic site (original residue number in PDB) C200 R203 W372 E377
Catalytic site (residue number reindexed from 1) C111 R114 W283 E288
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:4cx7, PDBe:4cx7, PDBj:4cx7
PDBsum4cx7
PubMed25089924
UniProtP35228|NOS2_HUMAN Nitric oxide synthase, inducible (Gene Name=NOS2)

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