Structure of PDB 3e68 Chain A Binding Site BS03

Receptor Information
>3e68 Chain A (length=415) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYVRIKNWGSGEILHDTLHHKATSDFTSCLGSIMNPKSLTRGPRDKPTPL
EELLPHAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLTLDEL
IFATKMAWRNAPRCIGRIQWSNLQVFDARNCSTAQEMFQHICRHILYATN
NGNIRSAITVFPQRSDGKHDFRLWNSQLIRYAGYQMPDGTIRGDAATLEF
TQLCIDLGWKPRYGRFDVLPLVLQADGQDPEVFEIPPDLVLEVTMEHPKY
EWFQELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRDFCDT
QRYNILEEVGRRMGLETHTLASLWKDRAVTEINVAVLHSFQKQNVTIMDH
HTASESFMKHMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLNYVLS
PFYYYQIEPWKTHIW
Ligand information
Ligand IDH4B
InChIInChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1
InChIKeyFNKQXYHWGSIFBK-RPDRRWSUSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1C=2NC(CNC=2N=C(N1)N)C(O)C(O)C
OpenEye OEToolkits 1.5.0CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O
OpenEye OEToolkits 1.5.0C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O)O
CACTVS 3.341C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(=N2)N
CACTVS 3.341C[CH](O)[CH](O)[CH]1CNC2=C(N1)C(=O)NC(=N2)N
FormulaC9 H15 N5 O3
Name5,6,7,8-TETRAHYDROBIOPTERIN
ChEMBLCHEMBL1201774
DrugBankDB00360
ZINCZINC000013585233
PDB chain3e68 Chain A Residue 902 [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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PDB3e68 Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S112 R375 I456 W457
Binding residue
(residue number reindexed from 1)		S32 R295 I376 W377
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C194 R197 W366 E371
Catalytic site (residue number reindexed from 1) C114 R117 W286 E291
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
View graph for
Biological Process
External links
PDB RCSB:3e68, PDBe:3e68, PDBj:3e68
PDBsum3e68
PubMed18849972
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

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