Structure of PDB 2flq Chain B Binding Site BS02

Receptor Information
>2flq Chain B (length=358) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QHDEQLMTKAEQFIIASYRELGKSEQEIKRRVNEIRWEVEQTGTYRHTYE
ELSYGAKMAWRHSNRCIGRLFWQSLHVIDAREAVTEEEVFSYLFHHIEVA
TNGGKIRPTITIFRPNGEVRIWNHQLIRYAGYETEEGIIGDSSSLTFTRA
CEQLGWKGEKTPFDVLPLVIQVGGQKPVWTPIPKELVLEVPIEHPEFPWF
RDLQLKWYAVPIISDMCLEIGGIRYMAAPFNGWYMGTEIGARNFADDYRY
NMLPKVASCMGLDTNSNASLWKDKALVELNIAVLYSYKKAGVSIVDHHTA
ARQFQLFEQQEKAAGRHVTGDWTWLIPPLSPATTHIFHRSYDNTMMLPNF
FYQDRPYE
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.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;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain2flq Chain B Residue 903 [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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PDB2flq Structure and Reactivity of a Thermostable Prokaryotic Nitric-oxide Synthase That Forms a Long-lived Oxy-Heme Complex.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		W70 R75 C76 F240 N241 G242 W243 E248 W334 F360 Y362
Binding residue
(residue number reindexed from 1)		W60 R65 C66 F230 N231 G232 W233 E238 W324 F350 Y352
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C76 R79 W243 E248
Catalytic site (residue number reindexed from 1) C66 R69 W233 E238
Enzyme Commision number 1.14.13.39: nitric-oxide synthase (NADPH).
Gene Ontology
Molecular Function
GO:0004517 nitric-oxide synthase activity
GO:0020037 heme binding
Biological Process
GO:0006809 nitric oxide biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2flq, PDBe:2flq, PDBj:2flq
PDBsum2flq
PubMed16407211
UniProtQ5KZC5

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