Structure of PDB 6fwf Chain A Binding Site BS02

Receptor Information
>6fwf Chain A (length=712) Species: 662598 (Neisseria meningitidis alpha14) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GQYKKLWYLLFAVLAVCFTILGYMGSEVYKKPYPEQVVSASGKVLMAKDD
ILAGQSAWQTTGGMEVGSVLGHGAYQAPDWTADWLHRELSAWLDLTAQQT
YGKKFDEVSPEEQAVLKTRLADEYRNQSRIDGSVVISDTRVKAIESILPY
YYGDDPNTLPSQEAREKLFDFFFWTSWSASTNRPDETFTYTNNWPHEPLI
NNVPTTENYMWSFTSVVLLLMGIGLLMWGYSFLTEVEVPTEDPISKVQSQ
KALGKYVFLTVALFVVQVLLGGLTAHYTVEGQGFYGIDEALGFEMSDWFP
YALTRTWHIQSAIFWIATGFLTAGLFLAPIVNGGKDPKFQRAGVNFLYIA
LFIVVGGSYAGNFFALTHILPPEFNFWFGHQGYEYLDLGRFWQLLLMVGL
LLWLFLMLRCTVSAFKEKGVDKNLLAIFVASMVGVGVFYAPGLFYGEKSP
IAVMEYWRWWVVHLWVEGFFEVFATAAFAFVFYNMGFVAAAAIFMLGGVP
GTLHHLYFSGSTSASMAIGACFSALEVVPLVLLGREAYEHWSYQHLSEWA
KRLRWPLMCFVAVAFWNMIGAGVFGFLINPPISLFYIQGLNTSAVHAHAA
LFGVYGFLALGFVLLARYLKPNVQFDDKLMTWGFWLLNGGLVGMIAISLL
PVGVIQAYASITHGLWYARSEEFLQMEILDTLRWVRTAADLIFIGGAICV
AIQATKIVFGRD
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 chain6fwf Chain A Residue 1002 [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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PDB6fwf Characterization of the quinol-dependent nitric oxide reductase from the pathogen Neisseria meningitidis, an electrogenic enzyme.
Resolution4.2 Å
Binding residue
(original residue number in PDB)		Y78 Q294 V295 G298 G299 T301 A302 R332 H335 I336 E411 H635 F639 M682 R724 D728 F731
Binding residue
(residue number reindexed from 1)		Y75 Q267 V268 G271 G272 T274 A275 R305 H308 I309 E384 H598 F602 M644 R686 D690 F693
Annotation score1
Enzymatic activity
Enzyme Commision number 1.7.99.7: Transferred entry: 1.7.2.5.
Gene Ontology
Molecular Function
GO:0004129 cytochrome-c oxidase activity
GO:0009486 cytochrome bo3 ubiquinol oxidase activity
GO:0016491 oxidoreductase 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:6fwf, PDBe:6fwf, PDBj:6fwf
PDBsum6fwf
PubMed29483528
UniProtC6S880

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