Structure of PDB 4ytg Chain A Binding Site BS01

Receptor Information
>4ytg Chain A (length=417) Species: 242619 (Porphyromonas gingivalis W83) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFQETNPPAGPVRAIAEYERSAAVLVRYPFGIPMELIKELAKNDKVITIV
ASESQKNTVITQYTQSGVNLSNCDFIIAKTDSYWTRDYTGWFAMYDTNKV
GLVDFIYNRPRPNDDEFPKYEAQYLGIEMFGMKLKQTGGNYMTDGYGSAV
QSHIAYTENSSLSQAQVNQKMKDYLGITHHDVVQDPNGEYINHVDCWGKY
LAPNKILIRKVPDNHPQHQALEDMAAYFAAQTCAWGTKYEVYRALATNEQ
PYTNSLILNNRVFVPVNGPASVDNDALNVYKTAMPGYEIIGVKGASGTPW
LGTDALHARTHEVADKGYLYIKHYPILGEQDYKIEADVVSCANATISPVQ
CYYRINGSGSFKAADMTMESTGHYTYSFTGLNKNDKVEYYISAADNSGRK
ETYPFIGEPDPFKFTCM
Ligand information
Ligand IDCYS
InChIInChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
InChIKeyXUJNEKJLAYXESH-REOHCLBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CS)C(O)=O
OpenEye OEToolkits 1.5.0C([C@@H](C(=O)O)N)S
CACTVS 3.341N[C@@H](CS)C(O)=O
ACDLabs 10.04O=C(O)C(N)CS
OpenEye OEToolkits 1.5.0C(C(C(=O)O)N)S
FormulaC3 H7 N O2 S
NameCYSTEINE
ChEMBLCHEMBL863
DrugBankDB00151
ZINCZINC000000895042
PDB chain4ytg Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ytg Structure and mechanism of a bacterial host-protein citrullinating virulence factor, Porphyromonas gingivalis peptidylarginine deiminase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y378 F424 T425 L427 C462
Binding residue
(residue number reindexed from 1)		Y332 F378 T379 L381 C416
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.3.-
Gene Ontology
Molecular Function
GO:0004668 protein-arginine deiminase activity
Biological Process
GO:0009446 putrescine biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4ytg, PDBe:4ytg, PDBj:4ytg
PDBsum4ytg
PubMed26132828
UniProtQ9RQJ2|PAD_PORGI Peptidylarginine deiminase (Gene Name=PG_1424)

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