Structure of PDB 6r2q Chain C Binding Site BS07

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 807 [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)		H499 C529 C532 H533 T538 Y539 F548 K551 I555
Binding residue
(residue number reindexed from 1)		H457 C487 C490 H491 T496 Y497 F506 K509 I513
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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