Structure of PDB 4rkm Chain F Binding Site BS07

Receptor Information
>4rkm Chain F (length=659) Species: 273121 (Wolinella succinogenes DSM 1740) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQMTKEAREIIAHPKGTKESRGVISLQDYIVEEQAMYDWLFKNHPIFTKY
GGKTVGKLVVKDRGEEWIEEGRGNDFSKASKRSGGEGFSSMMYRVARNST
LQYPNKFIGPEKCGECHPAQYETWSRSRHATTIRFPGEHPEVNNKLNDPV
FDKDTASILPQGITPDVVYCTVGHIRTKFGFFDAWLLRGTYHVEGGLLKN
GTGQIVAGGNQWQRTWALNLSPEVAKKIKKWVPDFPVTLEEYGDNGGYVR
GLASYAAKYKKSMSFQASTSYCEVCHPWKFDFKNESEFYAALGNAKELQK
HTISKGVSCEECHGAGGHLEGGSGLLISNCERCHQRFSYSPDLMRNNPLN
AGKPDLALSSKFKSMGPGCGSEGSQTYFTAHYEKGMRCATCHDPHDVTGN
VTGEKGIKGVSYNSEQGYLSSLYSKPKLKKECTDCHKEQAYIQSKADTHS
KNSCASCHMPFMMSCENFYAIQFQDQAGFDTQRRAHIWKIDVDPARKSLV
AGSTSKDPRDGKDWHFERNEEGRNFVDLMWACARTTWADKDQAEAKGCHS
PVVSELKETLHFKDQKQVYNEVMGWQTPVKDKFTQVKVGIQGLYSLLEVK
KLAPSDKTRVYELIEKAQDTVDLIEKDGSWGMHGFKYTKQRLDAAVEYIN
EAQRIMKKS
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 chain4rkm Chain F Residue 811 [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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PDB4rkm The octahaem MccA is a haem c-copper sulfite reductase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H364 E402 G403 H411 C418 C421 H422 S454 K455 P456 M489 F491 R513 R514 H516 W518
Binding residue
(residue number reindexed from 1)		H334 E372 G373 H381 C388 C391 H392 S424 K425 P426 M459 F461 R483 R484 H486 W488
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.99.-
Gene Ontology
Molecular Function
GO:0016002 sulfite reductase activity
GO:0020037 heme binding
Biological Process
GO:0070814 hydrogen sulfide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4rkm, PDBe:4rkm, PDBj:4rkm
PDBsum4rkm
PubMed25642962
UniProtQ7MSJ8|MCCA_WOLSU Dissimilatory sulfite reductase MccA (Gene Name=mccA)

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