Structure of PDB 3pmq Chain A Binding Site BS02

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 671 [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)		F203 H204 Y208 N209 C214 C217 H218 V223 S224 N225
Binding residue
(residue number reindexed from 1)		F155 H156 Y160 N161 C166 C169 H170 V175 S176 N177
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links