Structure of PDB 3ucp Chain A Binding Site BS10

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 910 [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)		S264 S265 T266 H725 A749 C785 C788 H789 H827 V838 H839
Binding residue
(residue number reindexed from 1)		S221 S222 T223 H682 A706 C742 C745 H746 H784 V795 H796
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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