Structure of PDB 6io1 Chain B Binding Site BS01

Receptor Information
>6io1 Chain B (length=448) Species: 309801 (Thermomicrobium roseum DSM 5159) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETWNAAELVAKDIAHHLHPLTNLYQLRREGPLVLVRGEGVWVWDAEGKRY
LDGFAGLWNVNIGHGRRELAEAAREQMERVAFVPTFFGLASPPTIELAAR
LAELFPGPLDHFQFTSGGAESNETAIKIARYYWWLKGQPERVKILSRRMA
YHGIAMGALSATGVPAYWEGFGPRPPGFIHLTAPYKYRFGEGLTDEEFVA
RLVQELEETIEREGSETIAAFIGEPVQGAGGVVVPPDGYWPAIAAVLRKY
GILLILDEVITGFGRTGTLFGMQQYGVQPDIVTFAKGITSGYVPLGGVGV
SDEIAETLASADRVFMHGFTYSGHPVACAVALRNLDILLAERLWENAAAS
GAYLLQELKRLEERPYVGEVRGKGLMLLVEVVRDKASKEKFPPEFKLGPK
LEAATRRRGIIVRCTPDGIVMAPPLTISRAECDVLIEGVAAALSDVLD
Ligand information
Ligand IDPMP
InChIInChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)
InChIKeyZMJGSOSNSPKHNH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1CN)C
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN)c1O
FormulaC8 H13 N2 O5 P
Name4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE;
PYRIDOXAMINE-5'-PHOSPHATE
ChEMBLCHEMBL1235353
DrugBankDB02142
ZINCZINC000001532708
PDB chain6io1 Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6io1 Structural basis of substrate recognition by a novel thermostable (S)-enantioselective omega-transaminase from Thermomicrobium roseum.
Resolution1.803 Å
Binding residue
(original residue number in PDB)		G120 G121 A122 N125 Y154 H155 D260 V262 I263 K289
Binding residue
(residue number reindexed from 1)		G117 G118 A119 N122 Y151 H152 D257 V259 I260 K286
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) L23 Y154 D260 K289
Catalytic site (residue number reindexed from 1) L20 Y151 D257 K286
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6io1, PDBe:6io1, PDBj:6io1
PDBsum6io1
PubMed31061438
UniProtB9L0K9

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