Structure of PDB 3ayg Chain A Binding Site BS01

Receptor Information
>3ayg Chain A (length=754) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTNSFLKSILIFTILISSTVLLVGGYWIFKEMAPRPKEVRSESGEVLMTK
ETIIGGQAVFQKYGLMDYGTVLGHGSYMGPDYTAEALKVYTEGMQDYKAK
ADLTDDEKSIIREQVIKEMRKNRYNPVTDVLVLTDAQVYGLEKVRDYYRD
VFTNGDGWGLKKGLIKESDMPKANRAWVADSDQIQQIADFFFWTAWLSST
LRIGDEITYTNNWPYYEDAGNTMSFSAVWWSGASVTILILFIGIILYVFY
RYQLSMQEAYAEGKFPVIDLRRQPLTPSQVKAGKYFVVVSALFFVQTMFG
ALLAHYYTEPDSFFGINWIYDILPFNIAKGYHLQLAIFWIATAWLGMGIF
IAPLVGGQEPKKQGLLVDLLFWALVVLVGGSMIGQWLGVNGYLGNEWFLL
GHQGWEYIELGRIWQIILVVGMLLWLFIVFRGVKRGLKRESDKGGLIHLL
FYSAIAVPFFYIFAFFIQPDTNFTMADFWRWWIIHLWVEGIFEVFAVVVI
GFLLVQLRLVTKKSTVRALYFQFTILLGSGVIGIGHHYYYNGSPEVWIAL
GAVFSALEVIPLTLLILEAYEQYKMMRDGGANFPYKATFWFLISTAIWNL
VGAGVFGFLINLPAVSYFEHGQFLTPAHGHAAMMGVYGMFAIAVLLYSLR
NIVKPEAWNDKWLKFSCWMLNIGLAGMVVITLLPVGILQMKEAFIHGYWA
SRSPSFLQQDVVQNLLLVRAVPDTIFLIGVVALLVFAIKALFHLRKPTHG
EGEE
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 chain3ayg Chain A Residue 801 [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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PDB3ayg Crystal structure of quinol-dependent nitric oxide reductase from Geobacillus stearothermophilus.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		S92 Y93 Q319 T320 G323 A324 L326 A327 Y330 K352 H355 L356 Y430 P649 H653 M657 R742 D746 F749
Binding residue
(residue number reindexed from 1)		S76 Y77 Q296 T297 G300 A301 L303 A304 Y307 K329 H332 L333 Y407 P626 H630 M634 R719 D723 F726
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004129 cytochrome-c oxidase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0009060 aerobic respiration
GO:0015990 electron transport coupled proton transport
GO:0022904 respiratory electron transport chain
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ayg, PDBe:3ayg, PDBj:3ayg
PDBsum3ayg
PubMed22266822
UniProtB3Y963

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