Structure of PDB 3pmq Chain A Binding Site BS05

Receptor Information
>3pmq Chain A (length=593) Species: 211586 (Shewanella oneidensis MR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NISVDKVAISDGIAQVDYQVSNQENQAVVGIPSATFIAAQLLPQGATGAG
NSSEWQHFTSETCAASCPGTFVDHKNGHYSYRFSATFNGMNGVTFLSDAT
QRLVIKIGGDALADGTVLPITNQHYDWQSSGNMLAYTRNLVSIDTCNSCH
SNLAFHGGRYNQVETCVTCHNSKKVSNAADIFPQMIHSKHLTGFPQSISN
CQTCHADNPDLADRQNWYRVPTMEACGACHTQINFPAGQGHPAQTDNSNC
VACHNADWTANVHSNAAQTSALAQFNASISSASMDANGTITVAVSLTNPT
TGTAYADSADKLKFISDLRIYANWGTSFDYSSRSARSIRLPESTPIAGSN
GTYSYNISGLTVPAGTESDRGGLAIQGRVCAKDSVLVDCSTELAEVLVIK
SSHSYFNMSALTTTGRREVISNAKCASCHGDQQLNIHGARNDLAGQCQLC
HNPNMLADATATNPSMTSFDFKQLIHGLHSSQFAGFEDLNYPGNIGNCAQ
CHINDSTGISTVALPLNAAVQPLALNNGTFTSPIAAVCSNCHSSDATQNH
MRQQGAVFAGTKADATAGTETCAFCHGQGTVADVLKVHPINKG
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 chain3pmq Chain A Residue 674 [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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PDB3pmq Structure of a bacterial cell surface decaheme electron conduit.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		M271 H278 I281 F283 H289 Q292 N297 C298 C301 H302 W306
Binding residue
(residue number reindexed from 1)		M223 H230 I233 F235 H241 Q244 N249 C250 C253 H254 W258
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links