Structure of PDB 3tgw Chain B Binding Site BS01

Receptor Information
>3tgw Chain B (length=441) Species: 192952 (Methanosarcina mazei Go1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIAGPLIFVEKTEPVGYNEIVNIKMGDGTVRRGQVLDSSADIVVVQVFEG
TGGVIFTGETLKLPASVDLLGRILSGSGEPRDGGPRIVPDQLLDINGAAM
NPYARLPPKDFIQTGISTIDGTNTLVRGQKLPIFSASGLPANEIALQIAR
QASVPGSESAFAVVFAAMGITNEEAQYFMSDFEKTGALERAVVFLNLADD
PAVERIVTPRMALTAAEYLAYEHGMHVLVILTDITNYAEALRQMGAAPGR
RGYPGYMYTDLATLYERAGIVKGAKGSVTQIPILSMPGDDITHPIPDLSG
YITEGQIVVARELHRKGIYPPINVLPSLSRLMNSGIGAGKTREDHKAVSD
QMYAGYAEGRDLRGLVAIVGKEALSERDTKFLEFADLFEDKFVRQGRNEN
RTIEDTLEIGWQILTHLPENQLGRIDNKYIQKYHPAHRKAK
Ligand information
Ligand IDAES
InChIInChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
InChIKeyMGSKVZWGBWPBTF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(F)(=O)c1ccc(cc1)CCN
OpenEye OEToolkits 1.7.6c1cc(ccc1CCN)S(=O)(=O)F
CACTVS 3.370NCCc1ccc(cc1)[S](F)(=O)=O
FormulaC8 H10 F N O2 S
Name4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE;
AEBSF
ChEMBLCHEMBL1096339
DrugBankDB07347
ZINCZINC000008034834
PDB chain3tgw Chain B Residue 1474 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tgw Spectroscopic and crystallographic studies of the mutant R416W give insight into the nucleotide binding traits of subunit B of the A1Ao ATP synthase
Resolution1.75 Å
Binding residue
(original residue number in PDB)		K20 P23 V24 Y26 S47
Binding residue
(residue number reindexed from 1)		K11 P14 V15 Y17 S38
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A156 I185 T186 R349
Catalytic site (residue number reindexed from 1) A141 I170 T171 R330
Enzyme Commision number 3.6.3.14: Transferred entry: 7.1.2.2.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0046933 proton-transporting ATP synthase activity, rotational mechanism
Biological Process
GO:0006754 ATP biosynthetic process
GO:0015986 proton motive force-driven ATP synthesis
GO:0042777 proton motive force-driven plasma membrane ATP synthesis
GO:0046034 ATP metabolic process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0033178 proton-transporting two-sector ATPase complex, catalytic domain

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3tgw, PDBe:3tgw, PDBj:3tgw
PDBsum3tgw
PubMed
UniProtQ60187|VATB_METMA V-type ATP synthase beta chain (Gene Name=atpB)

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