Structure of PDB 3pmq Chain A Binding Site BS06

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 675 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3pmq Structure of a bacterial cell surface decaheme electron conduit.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		P243 C473 C476 H477 L482 I484 H527 F534 L537 Y539 P540 C549
Binding residue
(residue number reindexed from 1)		P195 C425 C428 H429 L434 I436 H479 F486 L489 Y491 P492 C501
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links