Structure of PDB 1jbq Chain D Binding Site BS01

Receptor Information
>1jbq Chain D (length=348) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WIRPDAPSRCTWQLGRPASESPHHHTAPAKSPKILPDILKKIGDTPMVRI
NKIGKKFGLKCELLAKCEFFNAGGSVKDRISLRMIEDAERDGTLKPGDTI
IEPTSGNTGIGLALAAAVRGYRCIIVMPEKMSSEKVDVLRALGAEIVRTP
TESHVGVAWRLKNEIPNSHILDQYRNASNPLAHYDTTADEILQQCDGKLD
MLVASVGTGGTITGIARKLKEKCPGCRIIGVDPEGSILAEPEELNQTEQT
TYEVEGIGYDFIPTVLDRTVVDKWFKSNDEEAFTFARMLIAQEGLLCGGS
AGSTVAVAVKAAQELQEGQRCVVILPDSVRNYMTKFLSDRWMLQKGFL
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 chain1jbq Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jbq Structure of human cystathionine beta-synthase: a unique pyridoxal 5'-phosphate-dependent heme protein.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R51 C52 T53 W54 R58 E62 S63 P64 H65 R224 A226 P229 L230 Y233 R266
Binding residue
(residue number reindexed from 1)		R9 C10 T11 W12 R16 E20 S21 P22 H23 R175 A177 P180 L181 Y184 R217
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) K77 S105 D232 S236 L238 S300 P326
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:1jbq, PDBe:1jbq, PDBj:1jbq
PDBsum1jbq
PubMed11483494
UniProtP35520|CBS_HUMAN Cystathionine beta-synthase (Gene Name=CBS)

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