Structure of PDB 1jwk Chain B Binding Site BS02

Receptor Information
>1jwk Chain B (length=412) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYVRIKNWGSGEILHDTLHHKATCLGSIMNPKSLTRGPRDKPTPLEELLP
HAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLTLDELIFATK
MAWRNAPRCIGRIQWSNLQVFDARNCSTAQEMFQHICRHILYATNNGNIR
SAITVFPQRSDGKHDFRLWNSQLIRYAGYQMPDGTIRGDAATLEFTQLCI
DLGWKPRYGRFDVLPLVLQADGQDPEVFEIPPDLVLEVTMEHPKYEWFQE
LGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRDFCDTQRYNI
LEEVGRRMGLETHTLASLWKDRAVTEINVAVLHSFQKQNVTIMDHHTASE
SFMKHMQNEYRARGGCPADWIALVPPVSGSITPVFHQEMLNYVLSPFYYY
QIEPWKTHIWQN
Ligand information
Ligand IDHBI
InChIInChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1
InChIKeyFEMXZDUTFRTWPE-DZSWIPIPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O
OpenEye OEToolkits 1.5.0C[C@@H]([C@@H](C1=NC2=C(NC1)N=C(NC2=O)N)O)O
CACTVS 3.341C[C@H](O)[C@H](O)C1=NC2=C(NC1)N=C(N)NC2=O
ACDLabs 10.04O=C1NC(=NC=2NCC(=NC1=2)C(O)C(O)C)N
CACTVS 3.341C[CH](O)[CH](O)C1=NC2=C(NC1)N=C(N)NC2=O
FormulaC9 H13 N5 O3
Name7,8-DIHYDROBIOPTERIN
ChEMBL
DrugBankDB04400
ZINCZINC000018181336
PDB chain1jwk Chain B 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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PDB1jwk Structures of tetrahydrobiopterin binding-site mutants of inducible nitric oxide synthase oxygenase dimer and implicated roles of Trp457.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S112 M114 R193 R375 I456 A457
Binding residue
(residue number reindexed from 1)		S27 M29 R108 R290 I371 A372
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C194 R197 W366 E371
Catalytic site (residue number reindexed from 1) C109 R112 W281 E286
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:1jwk, PDBe:1jwk, PDBj:1jwk
PDBsum1jwk
PubMed11669619
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

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