Structure of PDB 8hwl Chain B Binding Site BS01

Receptor Information
>8hwl Chain B (length=941) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YGFLSERADFAQACQDAGVRFIGPSPEVVRKMGDKVEARAIAIAAGVPVV
PGTDAPITSLHEAHEFSNTYGFPIIFKAAYGGGGRGMRVVHSYEELEENY
TRAYSEALAAFGNGALFVEKFIEKPRHIEVQILGDQYGNILHLYERDCSI
QRRHQKVVEIAPAAHLDPQLRTRLTSDSVKLAKQVGYENAGTVEFLVDRH
GKHYFIEVNSRLQVEHTVTEEITDVDLVHAQIHVAEGRSLPDLGLRQENI
RINGPAQNRAQKLLHYLGHVMVNGPTTPIPVKASPSPTDPVVPAVPIGPP
PAGFRDILLREGPEGFARAVRNHPGLLLMDTTFRDAHQSLLATRVRTHDL
KKIAPYVAHNFSKLFSMENWGGATFDVAMRFLYECPWRRLQELRELIPNI
PFQMLLRGANAVGYTNYPDNVVFKFCEVAKENGMDVFRVFDSLNYLPNML
LGMEAAGSAGGVVEAAISYTGDVADPSRTKYSLQYYMGLAEELVRAGTHI
LCIKDMAGLLKPTACTMLVSSLRDRFPDLPLHIHTHDTSGAGVAAMLACA
QAGADVVDVAADSMSGMTSQPSMGALVACTRGTPLDTEVPMERVFDYSEY
WEGARGLYAAFDCTATMKSGNSDVYENEIPGGQYTNLHFQAHSMGLGSKF
KEVKKAYVEANQMLGDLIKVTPSSKIVGDLAQFMVQNGLSRAEAEAQAEE
LSFPRSVVEFLQGYIGVPHGGFPEPFRSKVLKDLPRVEGRPGASLPPLDL
QALEKELVDRHGEEVTPEDVLSAAMYPDVFAHFKDFTATFGPLDSLNTRL
FLQGPKIAEEFEVELERGKTLHIKALAVSDLNRAGQRQVFFELNGQLRSI
LVKDTQAMKEMHFHPKALKDVKGQIGAPMPGKVIDIKVVAGAKVAKGQPL
CVLSAMKMETVVTSPMEGTVRKVHVTKDMTLEGDDLILEIE
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 chain8hwl Chain B Residue 1201 [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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PDB8hwl Human Pyruvate Carboxylase
Resolution5.63 Å
Binding residue
(original residue number in PDB)		A610 Y651 N873 T908 K1144
Binding residue
(residue number reindexed from 1)		A373 Y414 N636 T671 K907
Annotation score1
Enzymatic activity
Enzyme Commision number 6.4.1.1: pyruvate carboxylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004736 pyruvate carboxylase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0009374 biotin binding
GO:0016874 ligase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0006090 pyruvate metabolic process
GO:0006094 gluconeogenesis
GO:0006629 lipid metabolic process
GO:0006734 NADH metabolic process
GO:0006739 NADP metabolic process
GO:0010629 negative regulation of gene expression
GO:0019074 viral RNA genome packaging
GO:0019076 viral release from host cell
GO:0044794 positive regulation by host of viral process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8hwl, PDBe:8hwl, PDBj:8hwl
PDBsum8hwl
PubMed
UniProtP11498|PYC_HUMAN Pyruvate carboxylase, mitochondrial (Gene Name=PC)

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