Structure of PDB 4rkm Chain H Binding Site BS05

Receptor Information
>4rkm Chain H (length=660) 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
EAQRIMKKSL
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 H Residue 808 [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)		Y123 V202 G203 H204 R206 T207 K208 F209 R218 Y301 C302 C305 H306 H364 C399 G400 E402 C495 R513
Binding residue
(residue number reindexed from 1)		Y93 V172 G173 H174 R176 T177 K178 F179 R188 Y271 C272 C275 H276 H334 C369 G370 E372 C465 R483
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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