Structure of PDB 4rkn Chain D Binding Site BS04

Receptor Information
>4rkn Chain D (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]
GMQMTKEAREIIAHPKGTKESRGVISLQDYIVEEQAMYDWLFKNHPIFTK
YGGKTVGKLVVKDRGEEWIEEGRGNDFSKASKRSGGEGFSSMMYRVARNS
TLQYPNKFIGPEKCGECHPAQYETWSRSRHATTIRFPGEHPEVNNKLNDP
VFDKDTASILPQGITPDVVYCTVGHIRTKFGFFDAWLLRGTYHVEGGLLK
NGTGQIVAGGNQWQRTWALNLSPEVAKKIKKWVPDFPVTLEEYGDNGGYV
RGLASYAAKYKKSMSFQASTSYCEVCHPWKFDFKNESEFYAALGNAKELQ
KHTISKGVSCEECHGAGGHLEGGSGLLISNCERCHQRFSYSPDLMRNNPL
NAGKPDLALSSKFKSMGPGCGSEGSQTYFTAHYEKGMRCATCHDPHDVTG
NVTGEKGIKGVSYNSEQGYLSSLYSKPKLKKECTDCHKEQAYIQSKADTH
SKNSCASCHMPFMMSCENFYAIQFQDQAGFDTQRRAHIWKIDVDPARKSL
VAGSTSKDPRDGKDWHFERNEEGRNFVDLMWACARTTWADKDQAEAKGCH
SPVVSELKETLHFKDQKQVYNEVMGWQTPVKDKFTQVKVGIQGLYSLLEV
KKLAPSDKTRVYELIEKAQDTVDLIEKDGSWGMHGFKYTKQRLDAAVEYI
NEAQRIMKKS
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 chain4rkn Chain D Residue 904 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure 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]
PDB4rkn The octahaem MccA is a haem c-copper sulfite reductase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H147 Q150 W154 H159 C339 C342 H343 I357 P424 H425 K459
Binding residue
(residue number reindexed from 1)		H118 Q121 W125 H130 C310 C313 H314 I328 P395 H396 K430
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:4rkn, PDBe:4rkn, PDBj:4rkn
PDBsum4rkn
PubMed25642962
UniProtQ7MSJ8|MCCA_WOLSU Dissimilatory sulfite reductase MccA (Gene Name=mccA)

[Back to BioLiP]