Structure of PDB 3ucp Chain A Binding Site BS07

Receptor Information
>3ucp 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 chain3ucp Chain A Residue 907 [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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PDB3ucp The Crystal Structure of the Extracellular 11-heme Cytochrome UndA Reveals a Conserved 10-heme Motif and Defined Binding Site for Soluble Iron Chelates.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		M525 R528 R536 T670 H671 C680 C683 H684 H709 S710 K711 K712 F718 R736
Binding residue
(residue number reindexed from 1)		M482 R485 R493 T627 H628 C637 C640 H641 H666 S667 K668 K669 F675 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:3ucp, PDBe:3ucp, PDBj:3ucp
PDBsum3ucp
PubMed22682743
UniProtF8UWD6

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