Structure of PDB 2vsq Chain A Binding Site BS01

Receptor Information
>2vsq Chain A (length=1273) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSQFSKDQVQDMYYLSPMQEGMLFHAILNPGQSFYLEQITMKVKGSLNIK
CLEESMNVIMDRYDVFRTVFIHEKVKRPVQVVLKKRQFHIEEIDLTHLTG
SEQTAKINEYKEQDKIRGFDLTRDIPMRAAIFKKAEESFEWVWSYHHIIL
DGWCFGIVVQDLFKVYNALREQKPYSLPPVKPYKDYIKWLEKQDKQASLR
YWREYLEGFEGQTTFAEQRKKQKDGYEPKELLFSPSEAETKAFTELAKSQ
HTTLSTALQAVWSVLISRYQQSGDLAFGTVVSGRPAEIKGVEHMVGLFIN
VVPRRVKLSEGITFNGLLKRLQEQSLQSEPHQYVPLYDIQSQADQPKLID
HIIVFENYPLQDAKNEESSENGFDMVDVHVFEKSNYDLNLMASPGDEMLI
KLAYNENVFDEAFILRLKSQLLTAIQQLIQNPDQPVSTINLVDDREREFL
LTGLNPPAQAHETKPLTYWFKEAVNANPDAPALTYSGQTLSYRELDEEAN
RIARRLQKHGAGKGSVVALYTKRSLELVIGILGVLKAGAAYLPVDPKLPE
DRISYMLADSAAACLLTHQEMKEQAAELPYTGTTLFIDDQTRFEEQASDP
ATAIDPNDPAYIMYTSGTTGKPKGNITTHANIQGLVKHVDYMAFSDQDTF
LSVSNYAFDAFTFDFYASMLNAARLIIADEHTLLDTERLTDLILQENVNV
MFATTALFNLLTDAGEDWMKGLRCILFGGERASVPHVRKALRIMGPGKLI
NCYGPTEGTVFATAHVVHDLPDSISSLPIGKPISNASVYILNEQSQLQPF
GAVGELCISGMGVSKGYVNRADLTKEKFIENPFKPGETLYRTGDLARWLP
DGTIEYAGRIDDQVKIRGHRIELEEIEKQLQEYPGVKDAVVVADRHESGD
ASINAYLVNRTQLSAEDVKAHLKKQLPAYMVPQTFTFLDELPLTTNGKVN
KRLLPKPDQDQLAEEWIGPRNEMEETIAQIWSEVLGRKQIGIHDDFFALG
GHALKAMTAASRIKKELGIDLPVKLLFEAPTIAGISAYLKNGGSDGLQDV
TIMNQDQEQIIFAFPPVLGYGLMYQNLSSRLPSYKLCAFDFIEEEDRLDR
YADLIQKLQPEGPLTLFGYSAGCSLAFEAAKKLEEQGRIVQRIIMVDSYK
KQGVSTVESDVEALMNVNREAVKHGLKQKTHAFYSYYVNQVKADIDLLTS
GADFDIPEWLASWEEATTGVYRMKRGFGTHAEMLQGETLDRNAEILLEFL
NTQTVTVSKGEFEAYVEQKLISE
Ligand information
Ligand IDLEU
InChIInChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
InChIKeyROHFNLRQFUQHCH-YFKPBYRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)O)N
CACTVS 3.341CC(C)C[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)O)N
ACDLabs 10.04O=C(O)C(N)CC(C)C
CACTVS 3.341CC(C)C[CH](N)C(O)=O
FormulaC6 H13 N O2
NameLEUCINE
ChEMBLCHEMBL291962
DrugBankDB00149
ZINCZINC000003645145
PDB chain2vsq Chain A Residue 2291 [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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PDB2vsq Crystal structure of the termination module of a nonribosomal peptide synthetase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		A660 F702 G728 G729 V760
Binding residue
(residue number reindexed from 1)		A660 F702 G728 G729 V760
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) T615 L635 T756 E757 K865 R870 K948
Catalytic site (residue number reindexed from 1) T615 L635 T756 E757 K865 R870 K948
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016874 ligase activity
GO:0031177 phosphopantetheine binding
Biological Process
GO:0009058 biosynthetic process
GO:0017000 antibiotic biosynthetic process
GO:0030435 sporulation resulting in formation of a cellular spore
GO:0043041 amino acid activation for nonribosomal peptide biosynthetic process
GO:0044550 secondary metabolite biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2vsq, PDBe:2vsq, PDBj:2vsq
PDBsum2vsq
PubMed18583577
UniProtQ08787|SRFAC_BACSU Surfactin synthase subunit 3 (Gene Name=srfAC)

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