Structure of PDB 7koe Chain C Binding Site BS02
Receptor Information
>7koe Chain C (length=438) Species:
243274
(Thermotoga maritima MSB8) [
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MKIEFDVVVVGAGPSGLSCAYVLAKNGLKVAVVEKGEYPGSKNVMGGVLY
VHPLKEIMPDFLEKAANSKALERNVIEQNLWLLGNEGVIKIGHRNVEWKE
NPNAFTVLRANFDRWFAQEVEKAGALIIPKTKVEDFLRNEKGEIAGVVTS
RPKGEIHSKAVVIAEGVNPILTMKAGLRKEDLKPHMVAVAVKEVISVPED
VVNRVFGVEGNDGATIELLGSWSEGMFGMGFLYANRSSVSLGCGVLLEDL
RKKKIKPYQLLENLKNHPVISDMLGEYRNNTMEYLAHLIPEGGYYAMPKV
YGDRVLVCGDAAMLVNSIHREGSNHAITSGRLAAETLLEAFEKGDFSEKI
LKNYYLRLKESFILKDLEKYKDLMPTMEKNHQFVEIYPDLANDALKRFLQ
VDGTPKWDVQKQIADMVLSRRSLIGISLDLLRFWRAVR
Ligand information
Ligand ID
MQ7
InChI
InChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+
InChIKey
RAKQPZMEYJZGPI-LJWNYQGCSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
CC1=C(C(=O)c2ccccc2C1=O)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C
CACTVS 3.341
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O
ACDLabs 10.04
O=C2c1c(cccc1)C(=O)C(=C2C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C
CACTVS 3.341
CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O
OpenEye OEToolkits 1.5.0
CC1=C(C(=O)c2ccccc2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
Formula
C46 H64 O2
Name
MENAQUINONE-7
ChEMBL
CHEMBL1230575
DrugBank
DB13075
ZINC
ZINC000058638423
PDB chain
7koe Chain C Residue 502 [
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Receptor-Ligand Complex Structure
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PDB
7koe
Cryoelectron microscopy structure and mechanism of the membrane-associated electron-bifurcating flavoprotein Fix/EtfABCX.
Resolution
2.9 Å
Binding residue
(original residue number in PDB)
Q78 L80 I91 I318 H319 F433
Binding residue
(residue number reindexed from 1)
Q78 L80 I91 I318 H319 F433
Annotation score
4
External links
PDB
RCSB:7koe
,
PDBe:7koe
,
PDBj:7koe
PDBsum
7koe
PubMed
33372143
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