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Structure of PDB 3ag1 Chain N Binding Site BS02

Receptor Information >3ag1 Chain N (length=514) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGD DQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNM SFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSL HLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLP VLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPG FGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVD TRAYFTSATMIIAIPTGVKVFSWLATLHGGNIKWSPAMMWALGFIFLFTV GGLTGIVLANSSLDIVLHDTYYVVAHFHYVLSMGAVFAIMGGFVHWFPLF SGYTLNDTWAKIHFAIMFVGVNMTFFPQHFLGLSGMPRRYSDYPDAYTMW NTISSMGSFISLTAVMLMVFIIWEAFASKREVLTVDLTTTNLEWLNGCPP PYHTFEEPTYVNLK

Ligand information Ligand ID HEA InChI InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/t46-;/m0./s1 InChIKey ZGGYGTCPXNDTRV-PRYGPKJJSA-L SMILES Software SMILES OpenEye OEToolkits 1.7.2 Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=O)CCC(=O)O)C(=C(C7=C2)[C@H](CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C)CCC(=O)O)C CACTVS 3.370 CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H](O)C1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C=O)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O CACTVS 3.370 CC(C)=CCCC(C)=CCCC(C)=CCC[CH](O)C1=C(C)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(C=O)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O OpenEye OEToolkits 1.7.2 Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C=O)CCC(=O)O)C(=C(C7=C2)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)CCC(=O)O)C ACDLabs 12.01 O=C(O)CCC1=C(C2=Cc4c(c(c3C=C5C(=C(C=6C=C7C(C=O)=C(C8=CC1=N2[Fe](n34)(N5=6)N78)CCC(=O)O)C)C(O)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C)/C=C)C Formula C49 H56 Fe N4 O6 Name HEME-A ChEMBL DrugBank ZINC PDB chain 3ag1 Chain N Residue 516 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 3ag1 Bovine cytochrome c oxidase structures enable O2 reduction with minimization of reactive oxygens and provide a proton-pumping gate Resolution 2.2 Å Binding residue (original residue number in PDB) W126 W236 V243 Y244 H290 H291 G317 G352 G355 L358 A359 D364 H368 H376 F377 V380 L381 R438 Binding residue (residue number reindexed from 1) W126 W236 V243 Y244 H290 H291 G317 G352 G355 L358 A359 D364 H368 H376 F377 V380 L381 R438 Annotation score 1

Enzymatic activity Catalytic site (original residue number in PDB) Y19 V29 L33 I37 V58 H61 N80 D91 N98 S101 L105 W126 S156 S157 G160 T167 H240 E242 Y244 S255 G272 H290 H291 T316 K319 H376 F377 H378 R438 R439 Catalytic site (residue number reindexed from 1) Y19 V29 L33 I37 V58 H61 N80 D91 N98 S101 L105 W126 S156 S157 G160 T167 H240 E242 Y244 S255 G272 H290 H291 T316 K319 H376 F377 H378 R438 R439 Enzyme Commision number 7.1.1.9: cytochrome-c oxidase.

Gene Ontology Molecular Function GO:0004129 cytochrome-c oxidase activity GO:0020037 heme binding GO:0046872 metal ion binding

	Biological Process
GO:0006119	oxidative phosphorylation
GO:0006123	mitochondrial electron transport, cytochrome c to oxygen
GO:0009060	aerobic respiration
GO:0015990	electron transport coupled proton transport

	Cellular Component
GO:0005739	mitochondrion
GO:0005743	mitochondrial inner membrane
GO:0016020	membrane
GO:0045277	respiratory chain complex IV

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