Structure of PDB 6qp3 Chain C Binding Site BS01

Receptor Information
>6qp3 Chain C (length=386) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNFDKREERLGTQSVKWDKTGELFGVTDALPMWVADMDFRAPEAITEALK
ERLDHGIFGYTTPDQKTKDAVCGWMQNRHGWKVNPESITFSPGVVTALSM
AVQAFTEPGDQVVVQPPVYTPFYHMVEKNGRHILHNPLLEKDGAYAIDFE
DLETKLSDPSVTLFILCNPHNPSGRSWSREDLLKLGELCLEHGVTVVSDE
IHSDLMLYGHKHTPFASLSDDFADISVTCAAPSKTFNIAGLQASAIIIPD
RLKRAKFSASLQRNGLGGLNAFAVTAIEAAYSKGGPWLDELITYIEKNMN
EAEAFLSTELPKVKMMKPDASYLIWLDFSAYGLSDAELQQRMLKKGKVIL
EPGTKYGPGGEGFMRLNAGCSLATLQDGLRRIKAAL
Ligand information
Ligand IDPLP
InChIInChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1C=O)C
FormulaC8 H10 N O6 P
NamePYRIDOXAL-5'-PHOSPHATE;
VITAMIN B6 Phosphate
ChEMBLCHEMBL82202
DrugBankDB00114
ZINCZINC000001532514
PDB chain6qp3 Chain C Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qp3 The molecular basis of thioalcohol production in human body odour.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V94 V95 Y119 N171 D199 I201 H202 K234
Binding residue
(residue number reindexed from 1)		V94 V95 Y119 N171 D199 I201 H202 K234
Annotation score1
Enzymatic activity
Enzyme Commision number 4.4.1.13: cysteine-S-conjugate beta-lyase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0030170 pyridoxal phosphate binding
GO:0047804 cysteine-S-conjugate beta-lyase activity
Biological Process
GO:0009058 biosynthetic process
GO:0009086 methionine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6qp3, PDBe:6qp3, PDBj:6qp3
PDBsum6qp3
PubMed32719469
UniProtQ08432|CBL_BACSU Cystathionine beta-lyase PatB (Gene Name=patB)

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