Structure of PDB 6r2q Chain C Binding Site BS09

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 809 [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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PDB6r2q The Crystal Structure of a Biological Insulated Transmembrane Molecular Wire.
Resolution2.697 Å
Binding residue
(original residue number in PDB)		C598 C601 H602 H638 H645 T646
Binding residue
(residue number reindexed from 1)		C556 C559 H560 H596 H603 T604
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)

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