Structure of PDB 3ufk Chain A Binding Site BS06

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 906 [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)		T353 P355 C653 C656 H657 F663 S666 I724 H728 R735 F744 P745 E746 C754
Binding residue
(residue number reindexed from 1)		T310 P312 C610 C613 H614 F620 S623 I681 H685 R692 F701 P702 E703 C711
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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