Structure of PDB 2an2 Chain A Binding Site BS02

Receptor Information
>2an2 Chain A (length=360) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHAAILWNEAKAFIAECYAELGKAEEVADRLDSIKSEIDLTGSYVHTKEE
LEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEDVRDALFHHIETAT
NNGKIRPSITIFPPEEKGEKQVEIWNHQLIRYAGYEGEAIGDPASCSLTA
ACEQLGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIE
AFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEK
RYDKLKKVASVIGISTNYNTDLWKDQALVELNKAVLYSYKKQGVSIVDHH
TAASQFKRFEEQEEEAGRKLTGDWTWLIPPISGSATHIFHRSYDNSIVKP
NYFYQDKPYE
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 chain2an2 Chain A Residue 901 [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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PDB2an2 Structure of a loose dimer: an intermediate in nitric oxide synthase assembly
Resolution2.6 Å
Binding residue
(original residue number in PDB)		W56 S59 C62 L71 F231 N232 G233 W234 E239 W325 Y351 Y353
Binding residue
(residue number reindexed from 1)		W59 S62 C65 L74 F232 N233 G234 W235 E240 W326 Y352 Y354
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C62 R65 W234 E239
Catalytic site (residue number reindexed from 1) C65 R68 W235 E240
Enzyme Commision number 1.14.14.47: nitric-oxide synthase (flavodoxin).
Gene Ontology
Molecular Function
GO:0004517 nitric-oxide synthase activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006809 nitric oxide biosynthetic process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2an2, PDBe:2an2, PDBj:2an2
PDBsum2an2
PubMed16126221
UniProtO34453|NOSO_BACSU Nitric oxide synthase oxygenase (Gene Name=nos)

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