Structure of PDB 1m54 Chain E Binding Site BS02

Receptor Information
>1m54 Chain E (length=347) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAPSRCTWQLGRPASESPHHHTAPAKSPKILPDILKKIGDTPMVRINKIG
KKFGLKCELLAKCEFFNAGGSVKDRISLRMIEDAERDGTLKPGDTIIEPT
SGNTGIGLALAAAVRGYRCIIVMPEKMSSEKVDVLRALGAEIVRTPTDSP
ESHVGVAWRLKNEIPNSHILDQYRNASNPLAHYDTTADEILQQCDGKLDM
LVASVGTGGTITGIARKLKEKCPGCRIIGVDPEGSILAEPEELNQTEQTT
YEVEGIGYDFIPTVLDRTVVDKWFKSNDEEAFTFARMLIAQEGLLCGGSA
GSTVAVAVKAAQELQEGQRCVVILPDSVRNYMTKFLSDRWMLQKGFL
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain1m54 Chain E Residue 1520 [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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PDB1m54 HUMAN CYSTATHIONINE BETA-SYNTHASE IS A HEME SENSOR PROTEIN. EVIDENCE THAT THE REDOX SENSOR IS HEME AND NOT THE VICINAL CYSTEINES IN THE CXXC MOTIF SEEN IN THE CRYSTAL STRUCTURE OF THE TRUNCATED ENZYME
Resolution2.9 Å
Binding residue
(original residue number in PDB)		S50 R51 C52 W54 E62 S63 P64 H65 A226 P229 L230 Y233 R266
Binding residue
(residue number reindexed from 1)		S4 R5 C6 W8 E16 S17 P18 H19 A176 P179 L180 Y183 R216
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K119 S147 D281 S285 L287 S349 P375
Catalytic site (residue number reindexed from 1) K73 S101 D231 S235 L237 S299 P325
Enzyme Commision number 4.2.1.22: cystathionine beta-synthase.
Gene Ontology
Molecular Function
GO:0004122 cystathionine beta-synthase activity
Biological Process
GO:0006535 cysteine biosynthetic process from serine
GO:0019343 cysteine biosynthetic process via cystathionine
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:1m54, PDBe:1m54, PDBj:1m54
PDBsum1m54
PubMed12173932
UniProtP35520|CBS_HUMAN Cystathionine beta-synthase (Gene Name=CBS)

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