Structure of PDB 8jxn Chain B Binding Site BS01

Receptor Information
>8jxn Chain B (length=520) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YHGDSVASLGTQPDLGSALYQENYKQMKALVNQLHERVEHIKLGGGEKAR
ALHISRGKLLPRERIDNLIDPGSPFLELSQFAGYQLYDNEEVPGGGIITG
IGRVSGVECMIIANDATVKGGAYYPVTVKKQLRAQEIAMQNRLPCIYLVD
SGGAYLPRQADVFPDRDHFGRTFYNQAIMSSKNIAQIAVVMGSCTAGGAY
VPAMADENIIVRKQGTIGGADLHCRKSGVSDHWALDDHHALHLTRKVVRN
LNYQKKLDVTIEPSEEPLFPADELYGIVGANLKRSFDVREVIARIVDGSR
FTEFKAFYGDTLVTGFARIFGYPVGIVGNNGVLFSESAKKGTHFVQLCCQ
RNIPLLFLQNITGFMVGREYEAEGIAKDGAKMVAAVACAQVPKITLIIGG
SYGAGNYGMCGRAYSPRFLYIWPNARISVMGGEQAANVLATITKDQRARE
GKQFSSADEAALKEPIIKKFEEEGNPYYSSARVWDDGIIDPADTRLVLGL
SFSAALNAPIEKTDFGIFRM
Ligand information
Ligand IDBTI
InChIInChI=1S/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1
InChIKeyARDNWGMSCXSPBF-CIUDSAMLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=CCCCC[CH]1SC[CH]2NC(=O)N[CH]12
CACTVS 3.341O=CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
OpenEye OEToolkits 1.5.0C1[C@H]2[C@@H]([C@@H](S1)CCCCC=O)NC(=O)N2
ACDLabs 10.04O=C1NC2C(SCC2N1)CCCCC=O
OpenEye OEToolkits 1.5.0C1C2C(C(S1)CCCCC=O)NC(=O)N2
FormulaC10 H16 N2 O2 S
Name5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL
ChEMBL
DrugBankDB07497
ZINCZINC000036470912
PDB chain8jxn Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8jxn Human 3-methylcrotonyl-CoA carboxylase in BCCP-H1 state with substrate
Resolution3.2 Å
Binding residue
(original residue number in PDB)		T405 G406 F407 V409 Y445 G446 M473
Binding residue
(residue number reindexed from 1)		T362 G363 F364 V366 Y402 G403 M430
Annotation score1
Gene Ontology
Molecular Function
GO:0004485 methylcrotonoyl-CoA carboxylase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0006552 L-leucine catabolic process
GO:0009083 branched-chain amino acid catabolic process
GO:0015936 coenzyme A metabolic process
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005829 cytosol
GO:1905202 methylcrotonoyl-CoA carboxylase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8jxn, PDBe:8jxn, PDBj:8jxn
PDBsum8jxn
PubMed
UniProtQ9HCC0|MCCB_HUMAN Methylcrotonoyl-CoA carboxylase beta chain, mitochondrial (Gene Name=MCCC2)

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