Structure of PDB 6hwh Chain Q Binding Site BS01

Receptor Information
>6hwh Chain Q (length=550) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLARRPFPQRLGPRWTLLYKLVTTTDHKLIGMMYVVACFIFFFIGGLMAL
LLRTELAVPGLQFLSNEQYNQLFTMHGTVMLLFYATPIVFGFANLVVPLQ
IGAPDVAFPRLNALSFWLFLFGASIALGGFLAPGGPADFGWTAYTPLSNA
MHSPGAGGDLWIFGLIVGGLGTILGAVNMITTVVCMRAPGMIMFRMPIFT
WNILVTSVIVLVAFPLLTSALFGLAADRNLGAHVFDPANGGTMLWEHLFW
FFGHPEVYIIALPFFGIVTEIFPVFSRKPVFGYTTLVYATISIGALSIAV
WAHHLYATGAVLLPFFSFMTFMIAVPTGIKFVNWIGTMWKGQLTFETPML
FSVGFLVTFLLGGLTGVILASPPLDFHVTDSYFVVAHFHYVLFGTIVFAT
YAGVYFWFPKMTGRLLDDRLGKLHFWLTLIGFHTTFLVHHWLGAEGMPRR
YADYLPTDGFTTLNIVSTIGSFILGVSMLPFVWNVFKSWRYGEPVTVDDP
WGYGNSLEWATSCPPPRHNFTELPRIRSERPAFELHYPHMIERLRAESHP
Ligand information
Ligand IDHAS
InChIInChI=1S/C54H66N4O6.Fe/c1-10-39-36(7)44-29-50-54(51(60)22-14-21-35(6)20-13-19-34(5)18-12-17-33(4)16-11-15-32(2)3)38(9)45(57-50)28-49-42(31-59)41(24-26-53(63)64)48(58-49)30-47-40(23-25-52(61)62)37(8)43(56-47)27-46(39)55-44;/h10,15,17,19,21,27-31,51,60H,1,11-14,16,18,20,22-26H2,2-9H3,(H4,55,56,57,58,59,61,62,63,64);/q;+2/p-2/b33-17+,34-19+,35-21+,43-27-,44-29-,45-28-,46-27-,47-30-,48-30-,49-28-,50-29-;/t51-;/m0./s1
InChIKeyPDYODZVCODUKFH-ZOMLSHGTSA-L
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@H](O)C1=C(C)C2=NC1=Cc3n4[Fe][N@]5C(=Cc4c(C=C)c3C)C(=C(CCC(O)=O)C5=CC6=NC(=C2)C(=C6CCC(O)=O)C=O)C
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1C=C)C=C4C(=C(C5=CC6=[N]7[Fe]3(N45)[N]8=C(C=C7C(=C6CCC(=O)O)C=O)C(=C(C8=C2)C(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)CCC(=O)O)C
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1C=C)C=C4C(=C(C5=CC6=[N]7[Fe]3(N45)[N]8=C(C=C7C(=C6CCC(=O)O)C=O)C(=C(C8=C2)[C@H](CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C)CCC(=O)O)C
CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC[CH](O)C1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=Cc4c(C=C)c3C)C(=C(CCC(O)=O)C5=CC6=NC(=C2)C(=C6CCC(O)=O)C=O)C
FormulaC54 H64 Fe N4 O6
NameHEME-AS
ChEMBL
DrugBank
ZINC
PDB chain6hwh Chain Q 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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PDB6hwh Structure of a functional obligate complex III2IV2respiratory supercomplex from Mycobacterium smegmatis.
Resolution3.3 Å
Binding residue
(original residue number in PDB)
W260 V267 Y268 H313 H314 T337 G338 G373 G376 V377 L379 A380 D385 T389 H397 F398 V401 L402 R459
Binding residue
(residue number reindexed from 1)
W250 V257 Y258 H303 H304 T327 G328 G363 G366 V367 L369 A370 D375 T379 H387 F388 V391 L392 R449
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H86 D115 W151 G181 T182 H264 E266 Y268 T279 H313 H314 T337 K340 R459
Catalytic site (residue number reindexed from 1) H76 D105 W141 G171 T172 H254 E256 Y258 T269 H303 H304 T327 K330 R449
Enzyme Commision number 7.1.1.9: cytochrome-c oxidase.
Gene Ontology
Molecular Function
GO:0004129 cytochrome-c oxidase activity
GO:0016491 oxidoreductase activity
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
Cellular Component
GO:0005886 plasma membrane
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:6hwh, PDBe:6hwh, PDBj:6hwh
PDBsum6hwh
PubMed30518849
UniProtA0R0M4

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