Structure of PDB 7udq Chain B Binding Site BS01

Receptor Information
>7udq Chain B (length=378) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANAERIVRTLCKVRGAALKLGQMLSIQDNPHLAKIFERVRQSADFMPLKQ
MMKTLNNDLGPNWRDKLEYFEERPFAAASIGQVHLARMKGGREVAMKIQY
PGVAQSINSDVNNLMAVLNMSNMLPEHLIDVLRRELALECDYQREAACAR
KFRDLLKGHPFFYVPEIVDELCSPHVLTTELVSGFPLDQAEGLSQEIRNE
ICYNILVLCLRELFEFHFMQTDPNWSNFFYDPQQHKVALLDFGATREYDR
SFTDLYIQIIRAAADRDRETVRAKSIEMKFLTGYEVKVMEDAHLDAILIL
GEAFASDEPFDFGTQSTTEKIHNLIPVMLRHRLVPPPEETYSLHRKMGGS
FLICSKLKARFPCKAMFEEAYSNYCKRQ
Ligand information
Ligand IDMVS
InChIInChI=1S/C19H17N3O3/c1-23-17-9-13(10-18(24-2)19(17)25-3)22-15-6-7-21-16-8-12(11-20)4-5-14(15)16/h4-10H,1-3H3,(H,21,22)
InChIKeyBLWQIEISIMYCHD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(Nc2ccnc3cc(ccc23)C#N)cc(OC)c1OC
ACDLabs 12.01COc1cc(cc(OC)c1OC)Nc1ccnc2cc(ccc12)C#N
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)Nc2ccnc3c2ccc(c3)C#N
FormulaC19 H17 N3 O3
Name4-[(3,4,5-trimethoxyphenyl)amino]quinoline-7-carbonitrile
ChEMBLCHEMBL4575895
DrugBank
ZINC
PDB chain7udq Chain B Residue 701 [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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PDB7udq Small-molecule inhibition of the archetypal UbiB protein COQ8.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F336 A356 K358 L443 L447 V448 N493 F508
Binding residue
(residue number reindexed from 1)		F75 A95 K97 L177 L181 V182 N227 F242
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.-.-
External links
PDB RCSB:7udq, PDBe:7udq, PDBj:7udq
PDBsum7udq
PubMed36302899
UniProtQ8NI60|COQ8A_HUMAN Atypical kinase COQ8A, mitochondrial (Gene Name=COQ8A)

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