Structure of PDB 3vc3 Chain B Binding Site BS01

Receptor Information
>3vc3 Chain B (length=322) Species: 3847 (Glycine max) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STNIKKHVSQLIGRTPLVYLNKVTEGCGAYVAVKQEMMQPTASIADRPAY
AMITDAEEKNLITPGKTTLIEPTSGNMGISMAFMAAMKGYKMVLTMPSYT
SLERRVTMRAFGAELILTDPAKGMGGTVKKAYELLENTPNAHMLQQFSNP
ANTQVHFETTGPEIWEDTNGQVDIFVMGIGSGGTVSGVGQYLKSKNPNVK
IYGVEPSESNVLNGGKPGPHHITGNGVGFKPDILDLDVMEKVLEVSSEDA
VNMARVLALKEGLMVGISSGANTVAALRLAQLPENKGKLIVTVHPSFGER
YLSSVLFQELRQEAENMQPVAV
Ligand information
Ligand IDC6P
InChIInChI=1S/C11H17N2O7PS/c1-6-10(14)8(3-13-9(5-22)11(15)16)7(2-12-6)4-20-21(17,18)19/h2,9,13-14,22H,3-5H2,1H3,(H,15,16)(H2,17,18,19)/t9-/m0/s1
InChIKeyFPVGQJHHLSVHOT-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CS)C(O)=O)c1O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CS)C(O)=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CS)C(=O)O)O
ACDLabs 10.04O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CS
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CS)C(=O)O)O
FormulaC11 H17 N2 O7 P S
NameN-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-CYSTEINE;
4-((1-CARBOXY-2-THIOL-ETHYLAMINO)-METHYL)-3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM
ChEMBL
DrugBank
ZINCZINC000016052506
PDB chain3vc3 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vc3 Structure of Soybean beta-Cyanoalanine Synthase and the Molecular Basis for Cyanide Detoxification in Plants.
Resolution1.766 Å
Binding residue
(original residue number in PDB)		T123 S124 N126 M127 Q196 M227 G230 S231 G232 T234 G274 S318 P345
Binding residue
(residue number reindexed from 1)		T73 S74 N76 M77 Q146 M177 G180 S181 G182 T184 G224 S268 P295
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A95 S318 P345
Catalytic site (residue number reindexed from 1) A45 S268 P295
Enzyme Commision number 2.5.1.47: cysteine synthase.
4.4.1.9: L-3-cyanoalanine synthase.
Gene Ontology
Molecular Function
GO:0004124 cysteine synthase activity
Biological Process
GO:0006535 cysteine biosynthetic process from serine

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Molecular Function
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Biological Process
External links
PDB RCSB:3vc3, PDBe:3vc3, PDBj:3vc3
PDBsum3vc3
PubMed22739827
UniProtI1L6I6

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