Structure of PDB 4js9 Chain A Binding Site BS01

Receptor Information
>4js9 Chain A (length=405) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYVRIKNWGSGEILHDTLHHKATSSIMNPKSLTRGPRDKPTPLEELLPHA
IEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLTLDELIFATKMA
WRNAPRCIGRIQWSNLQVFDARNCSTAQEMFQHICRHILYATNNGNIRSA
ITVFPQRSDGKHDFRLWNSQLIRYAGYQMPTIRGDAATLEFTQLCIDLGW
KPRYGRFDVLPLVLQADGQDPEVFEIPPDLVLEVTMEHPKYEWFQELGLK
WYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRDFCDTQRYNILEEV
GRRMGLETHTLASLWKDRAVTEINVAVLHSFQKQNVTIMDHHTASESFMK
HMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLNYVLSPFYYYQIEP
WKTHI
Ligand information
Ligand IDMH0
InChIInChI=1S/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h13-16H,7-12H2,1-6H3,(H,39,40)(H,41,42);/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyCKMCSMAXNUVLQI-RGGAHWMASA-N
SMILES
SoftwareSMILES
CACTVS 3.370[Fe]|1|2|3|N4=C5C=C6N|1=C(C=C7N|2=C(C=C8N|3=C(C=C4C(=C5CC)C)C(=C8CCC(O)=O)C)C(=C7C)CCC(O)=O)C(=C6C)CC
OpenEye OEToolkits 1.7.6CCC1=C(C2=CC3=[N]4C(=CC5=[N]6[Fe]47[N]2=C1C=C8[N]7=C(C=C6C(=C5CCC(=O)O)C)C(=C8C)CC)C(=C3C)CCC(=O)O)C
ACDLabs 12.01O=C(O)CCC1=C(C2=CC=6C(=C(C5=CC=4C(=C(C3=CC=7C(=C(C8=CC1=N2[Fe](N3=4)(N5=6)N=78)CCC(=O)O)C)C)CC)C)CC)C
FormulaC34 H36 Fe N4 O4
NameMesoheme
ChEMBL
DrugBank
ZINC
PDB chain4js9 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4js9 Kinetic and Structural Characterization of Inducible Nitric Oxide Synthase Substituted With Mesoheme
Resolution2.784 Å
Binding residue
(original residue number in PDB)		W188 C194 M349 F363 G365 W366 E371 W457 Y485
Binding residue
(residue number reindexed from 1)		W101 C107 M260 F274 G276 W277 E282 W368 Y396
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C194 R197 W366 E371
Catalytic site (residue number reindexed from 1) C107 R110 W277 E282
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:4js9, PDBe:4js9, PDBj:4js9
PDBsum4js9
PubMed
UniProtP29477|NOS2_MOUSE Nitric oxide synthase, inducible (Gene Name=Nos2)

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