Structure of PDB 6r2q Chain C Binding Site BS08

Receptor Information
>6r2q Chain C (length=608) Species: 62322 (Shewanella baltica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APAIQILNFTFDKSVITNGVPSVEFTVTNENDLPVVGLQKMRFAAAQLIP
QGATGAGNASQWQYFGDETCDVAATCPGTFVDQKNGHYSYTFNMNLTANA
KITYNDQLAQRVLIRAYNTPLPDGTQVPNSNAFVDFTADTGAAPTYSRKI
VATESCNTCHQDLANVKHGGAYSDVNYCATCHTAGKVGVGKEFNVLVHAK
HKDLTLGSLESCQSCHAANDAAPDWGNWSRIPTAATCGSCHSTVDFAAGK
GHSQQLDNSNCIACHNSDWTAELHTGKTADKKAVIAQLGMQATLVGQTDD
TAVLTVSILDKDGNAIDAATVQDKIKRLETVTNVGPNFPIMGYNKSPGSG
AAKIAKDLVKDGALQAGVTLVDGKLVFTTPALPFGTGDTDTAFTFIGLEM
CSTGTSLTACTVDSATTSMKAELAFGTKSGNAPSMRHVNSVNFSTCQGCH
SDTFEIHKGHHSGFVMTEQVSHAKDANGKAIVGVDGCVACHTPDGTYASG
ANKGAFEMKLHVIHGEQGVIKECTQCHNDFNLDAFKVKGALATSAGKYTT
PITATCTSCHAPESIGHGLENMGAIVNGDYVQANQAAQSETCFYCHKPTP
TDHTQVKM
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 chain6r2q Chain C Residue 808 [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]
PDB6r2q The Crystal Structure of a Biological Insulated Transmembrane Molecular Wire.
Resolution2.697 Å
Binding residue
(original residue number in PDB)		R478 H479 S482 L552 H553 C565 C568 H569 F572 N573 H645
Binding residue
(residue number reindexed from 1)		R436 H437 S440 L510 H511 C523 C526 H527 F530 N531 H603
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6r2q, PDBe:6r2q, PDBj:6r2q
PDBsum6r2q
PubMed32289252
UniProtP0DSN4|MTRC_SHEB8 Multiheme cytochrome MtrC (Gene Name=mtrC)

[Back to BioLiP]