Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

Structure of PDB 3dtu Chain A Binding Site BS08

Receptor Information >3dtu Chain A (length=539) Species: 1063 (Cereibacter sphaeroides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] RRGFFTRWFMSTNHKDIGVLYLFTGGLVGLISVAFTVYMRMELMAPGVQF MCAEHLESGLVKGFFQSLWPSAVENCTPNGHLWNVMITGHGILMMFFVVI PALFGGFGNYFMPLHIGAPDMAFPRMNNLSYWLYVAGTSLAVASLFAPGG NGQLGSGIGWVLYPPLSTSESGYSTDLAIFAVHLSGASSILGAINMITTF LNMRAPGMTMHKVPLFAWSIFVTAWLILLALPVLAGAITMLLTDRNFGTT FFQPSGGGDPVLYQHILWFFGHPEVYIIVLPAFGIVSHVIATFAKKPIFG YLPMVYAMVAIGVLGFVVWAHHMYTAGLSLTQQSYFMMATMVIAVPTGIK IFSWIATMWGGSIELKTPMLWALGFLFLFTVGGVTGIVLSQASVDRYYHD TYYVVAHFHYVMSLGAVFGIFAGIYFWIGKMSGRQYPEWAGKLHFWMMFV GANLTFFPQHFLGRQGMPRRYIDYPEAFATWNFVSSLGAFLSFASFLFFL GVIFYTLTRGARVTANNYWNEHADTLEWTLTSPPPEHTF

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 3dtu Chain A Residue 1503 [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 3dtu A conserved steroid binding site in cytochrome C oxidase. Resolution 2.15 Å Binding residue (original residue number in PDB) W280 V287 Y288 H333 H334 I355 G360 G395 G398 I399 L401 S402 D407 H411 V416 H419 F420 V423 M424 R481 Binding residue (residue number reindexed from 1) W268 V275 Y276 H321 H322 I343 G348 G383 G386 I387 L389 S390 D395 H399 V404 H407 F408 V411 M412 R469 Annotation score 1

Enzymatic activity Catalytic site (original residue number in PDB) Y33 I43 F47 M51 I99 H102 N121 D132 N139 S142 Y146 W172 S200 S201 G204 T211 H284 E286 Y288 S299 P315 H333 H334 T359 K362 H419 F420 H421 R481 Catalytic site (residue number reindexed from 1) Y21 I31 F35 M39 I87 H90 N109 D120 N127 S130 Y134 W160 S188 S189 G192 T199 H272 E274 Y276 S287 P303 H321 H322 T347 K350 H407 F408 H409 R469 Enzyme Commision number 7.1.1.9: cytochrome-c oxidase.

Gene Ontology Molecular Function GO:0004129 cytochrome-c oxidase activity GO:0005515 protein binding GO:0020037 heme binding GO:0046872 metal ion binding

	Biological Process
GO:0006119	oxidative phosphorylation
GO:0009060	aerobic respiration
GO:0015990	electron transport coupled proton transport
GO:0022904	respiratory electron transport chain
GO:1902600	proton transmembrane transport

	Cellular Component
GO:0005886	plasma membrane
GO:0016020	membrane
GO:0045277	respiratory chain complex IV

View graph for Molecular Function

View graph for Biological Process

View graph for Cellular Component