Structure of PDB 1m8d Chain A Binding Site BS02

Receptor Information
>1m8d Chain A (length=416) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYVRIKNWGSGEILHDTLHHKATSDKSCLGSIMNPKSLTRGPRDKPTPLE
ELLPHAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLTLDELI
FATKMAWRNAPRCIGRIQWSNLQVFDARNCSTAQEMFQHICRHILYATNN
GNIRSAITVFPQRSDGKHDFRLWNSQLIRYAGYQMPDGTIRGDAATLEFT
QLCIDLGWKPRYGRFDVLPLVLQADGQDPEVFEIPPDLVLEVTMEHPKYE
WFQELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRDFCDTQ
RYNILEEVGRRMGLETHTLASLWKDRAVTEINVAVLHSFQKQNVTIMDHH
TASESFMKHMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLNYVLSP
FYYYQIEPWKTHIWQN
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 chain1m8d 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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PDB1m8d Conformational Changes in Nitric Oxide Synthases Induced by Chlorzoxazone and Nitroindazoles: Crystallographic and Computational Analyses of Inhibitor Potency
Resolution2.35 Å
Binding residue
(original residue number in PDB)		S112 M114 R375 I456 W457
Binding residue
(residue number reindexed from 1)		S31 M33 R294 I375 W376
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C194 R197 W366 E371
Catalytic site (residue number reindexed from 1) C113 R116 W285 E290
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:1m8d, PDBe:1m8d, PDBj:1m8d
PDBsum1m8d
PubMed12437348
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

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