Structure of PDB 8j78 Chain J Binding Site BS01

Receptor Information
>8j78 Chain J (length=523) 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
VPAMADENIIVRKQGTIEDLGGADLHCRKSGVSDHWALDDHHALHLTRKV
VRNLNYQKKLDVTIEPSEEPLFPADELYGIVGANLKRSFDVREVIARIVD
GSRFTEFKAFYGDTLVTGFARIFGYPVGIVGNNGVLFSESAKKGTHFVQL
CCQRNIPLLFLQNITGFMVGREYEAEGIAKDGAKMVAAVACAQVPKITLI
IGGSYGAGNYGMCGRAYSPRFLYIWPNARISVMGGEQAANVLATITKDQR
AREGKQFSSADEAALKEPIIKKFEEEGNPYYSSARVWDDGIIDPADTRLV
LGLSFSAALNAPIEKTDFGIFRM
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 chain8j78 Chain I Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8j78 Human 3-methylcrotonyl-CoA carboxylase in BCCP-H2 state
Resolution3.88 Å
Binding residue
(original residue number in PDB)		Q477 N480
Binding residue
(residue number reindexed from 1)		Q437 N440
Annotation score1
Enzymatic activity
Enzyme Commision number 6.4.1.4: methylcrotonoyl-CoA carboxylase.
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8j78, PDBe:8j78, PDBj:8j78
PDBsum8j78
PubMed
UniProtQ9HCC0|MCCB_HUMAN Methylcrotonoyl-CoA carboxylase beta chain, mitochondrial (Gene Name=MCCC2)

[Back to BioLiP]