Structure of PDB 3ufk Chain A Binding Site BS08

Receptor Information
>3ufk Chain A (length=800) Species: 1043181 (Shewanella sp. HRCR_06) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLDISQATTLKATLEDVKIDNGTVSVDIVLTNANGVPVTGLEQYAQINAI
GLGIAKLTPESGKGYKTPQWVSYINSVKAADPARSLANYSYTDGKDSAGN
PITKEVKFTPGDAIQANIESSCKTTCLTVVDSGVYRYTFQTNLSTLPAIE
GLDLTYDPTLIHRITLELQTDGSKDAKLVNSHIDFLPSDNFRVAKETETR
TVVDLEANCIKCHSTNYSDTSSTAKPLALHGGRRIGIANCQVCHTSYSKD
PETGSPLDMGAMVHAIHKGTYAMVGYSGTAYDFSGTMAKAAAESGYPQYR
EGKDVSERVTLPVSIGNCQSCHSTDDKGPVDAASFKHHKGLACASCHMSG
FNPVDNSEWLTPPEGQKDRGFVGNYFHYYATPEIDGIPGVNLVHVFQNGG
CASCHAEQGEEGSAKYHLAKANATKLLRTEYAYKLENGTFDVAKGELTFT
VNWHSDVAPHQDPKVKEFWVSLTAFNGTEYTMGPRPSNGTLGRSENRISV
NLAKVETNANLTAVPNGSKVTYTLTGIKAVIGTSSVPYKQIVSIGKGFMD
GKLLICANSAELDPTMDAAIDCSNTEAPIYEVIVGSNKASFSADASNVTA
RSIVISEAKCANCHGEKADFSASHALTHAADKPDNSCGTCHSAVPNTAVA
LADGSCVACHNGAPAHSKKPFERGFDFKVMIHQIHADTRSVRRLTTDAAT
FPENPANCAACHDKGQLSLATLGNKPAFLASTGEYSPTVAACASCHATTA
TDSAVIGHFETNGGVYNAAAGTYTPGSETCATCHGEGKSFGVDKVHPVKY
Ligand information
Ligand IDHEC
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,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;
InChIKeyHXQIYSLZKNYNMH-LJNAALQVSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
OpenEye OEToolkits 1.5.0CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C
CACTVS 3.341C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
CACTVS 3.341CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
FormulaC34 H34 Fe N4 O4
NameHEME C
ChEMBL
DrugBank
ZINC
PDB chain3ufk Chain A Residue 908 [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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PDB3ufk The Crystal Structure of the Extracellular 11-heme Cytochrome UndA Reveals a Conserved 10-heme Motif and Defined Binding Site for Soluble Iron Chelates.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R540 S666 H667 T670 C683 H684 N689 A691 C699 C702 H703 F718 M723 R732 R736
Binding residue
(residue number reindexed from 1)		R497 S623 H624 T627 C640 H641 N646 A648 C656 C659 H660 F675 M680 R689 R693
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3ufk, PDBe:3ufk, PDBj:3ufk
PDBsum3ufk
PubMed22682743
UniProtF8UWD6

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