Structure of PDB 3pc3 Chain A Binding Site BS01

Receptor Information
>3pc3 Chain A (length=504) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YERPADFIDPGKPSKCKWHLGTAEKSPHIHRGIAHRQQITPNILEVIGCT
PLVKLNNIPASDGIECEMYAKCEFLNPGGSVKDRIGYRMVQDAEEQGLLK
PGYTIIEPTSGNTGIGLAMACAVKGYKCIIVMPEKMSNEKVSALRTLGAK
IIRTPTEAAYDSPEGLIYVAQQLQRETPNSIVLDQYRNAGNPLAHYDGTA
AEILWQLDNKVDMIVVSAGTAGTISGIGRKIKEQVPSCQIVGVDPYGSIL
ARPAELNKTDVQFYEVEGIGYDFPPTVFDDTVVDVWTKIGDSDCFPMSRR
LNAEEGLLCGGSSGGAMHAALEHARKLKKGQRCVVILPDGIRNYMTKFVS
DNWMEARNFKEPVNEHGHWWWSLAIAELELPAPPVILKSDATVGEAIALM
KKHRVDQLPVVDQDDGSVLGVVGQETLITQIVSMNRQQSDPAIKALNKRV
IRLNESEILGKLARVLEVDPSVLILGKNPAGKVELKALATKLDVTTFIAA
GKQK
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 chain3pc3 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pc3 Structural basis for substrate activation and regulation by cystathionine beta-synthase (CBS) domains in cystathionine {beta}-synthase.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		S20 K21 C22 K23 W24 S32 P33 H34 A195 P198 L199 Y202 R235
Binding residue
(residue number reindexed from 1)		S14 K15 C16 K17 W18 S26 P27 H28 A189 P192 L193 Y196 R229
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K88 S318
Catalytic site (residue number reindexed from 1) K82 S312
Enzyme Commision number 4.2.1.22: cystathionine beta-synthase.
Gene Ontology
Molecular Function
GO:0004122 cystathionine beta-synthase activity
GO:0016491 oxidoreductase activity
GO:0016740 transferase activity
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0050421 nitrite reductase (NO-forming) activity
Biological Process
GO:0006535 cysteine biosynthetic process from serine
GO:0008340 determination of adult lifespan
GO:0019343 cysteine biosynthetic process via cystathionine
GO:0019344 cysteine biosynthetic process
GO:0034976 response to endoplasmic reticulum stress
GO:0050667 homocysteine metabolic process
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:3pc3, PDBe:3pc3, PDBj:3pc3
PDBsum3pc3
PubMed21081698
UniProtQ9VRD9

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