Structure of PDB 1lt8 Chain B Binding Site BS02

Receptor Information
>1lt8 Chain B (length=340) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGILERLNAGEIVIGDGGFVFALEKRGYVKAGPWTPEAAVEHPEAVRQLH
REFLRAGSNVMQTFTFYASEAAADIARQVADEGDALVAGGVSQTPSYLSA
KSETEVKKVFLQQLEVFMKKNVDFLIAEYFEHVEEAVWAVETLIASGKPV
AATMAIGPEGDLHGVPPGEAAVRLVKAGASIIGVNCHFDPTISLKTVKLM
KEGLEAAQLKAHLMSQPLAYHTPDANKQGFIDLPEFPFGLEPRVATRWDI
QKYAREAYNLGVRYIGGCCGFEPYHIRAIAEELAPERGFLPPASEKHGSW
GSGLDMHTKPWVRARARKEYWENLRIASGRPYNPSMSKPD
Ligand information
Ligand IDCBH
InChIInChI=1S/C9H17NO4S/c10-7(9(13)14)4-6-15-5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyBMONDXDFXRPNKQ-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CCSCC[C@@H](C(=O)O)N)CC(=O)O
CACTVS 3.341N[C@@H](CCSCCCCC(O)=O)C(O)=O
CACTVS 3.341N[CH](CCSCCCCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(CCSCCC(C(=O)O)N)CC(=O)O
ACDLabs 10.04O=C(O)CCCCSCCC(C(=O)O)N
FormulaC9 H17 N O4 S
NameS-(D-CARBOXYBUTYL)-L-HOMOCYSTEINE
ChEMBL
DrugBankDB02337
ZINCZINC000002047772
PDB chain1lt8 Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1lt8 Betaine-homocysteine methyltransferase: zinc in a distorted barrel.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		G28 F29 V30 W44 F76 E159 Y160 C217 F267 C299 C300
Binding residue
(residue number reindexed from 1)		G18 F19 V20 W34 F66 E128 Y129 C186 F236 C268 C269
Annotation score2
Binding affinityBindingDB: Kd=280nM,Ki=12nM,IC50=87nM
Enzymatic activity
Enzyme Commision number 2.1.1.5: betaine--homocysteine S-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008172 S-methyltransferase activity
GO:0008270 zinc ion binding
GO:0046872 metal ion binding
GO:0047150 betaine-homocysteine S-methyltransferase activity
Biological Process
GO:0006479 protein methylation
GO:0006577 amino-acid betaine metabolic process
GO:0006579 amino-acid betaine catabolic process
GO:0009086 methionine biosynthetic process
GO:0032259 methylation
GO:0046500 S-adenosylmethionine metabolic process
GO:0050666 regulation of homocysteine metabolic process
GO:0071266 'de novo' L-methionine biosynthetic process
GO:0071267 L-methionine salvage
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1lt8, PDBe:1lt8, PDBj:1lt8
PDBsum1lt8
PubMed12220488
UniProtQ93088|BHMT1_HUMAN Betaine--homocysteine S-methyltransferase 1 (Gene Name=BHMT)

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