Structure of PDB 7ulv Chain E Binding Site BS01

Receptor Information
>7ulv Chain E (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFGRATHAVVRALPESLGQHALRSGEEVDVARAERQHQLYVGVLGSKLGL
QVVELPADESLPDCVFVEDVAVVCEETALITRPGAPSRRKEVDMMKEALE
KLQLNIVEMKDENATLDGGDVLFTGREFFVGLSKRTNQRGAEILADTFKD
YAVSTVPVADGLHLKSFCSMAGPNLIAIGSSESAQKALKIMQQMSDHRYD
KLTVPDDIAANCIYLNIPNKGHVLLHRTPEEYPESAKVYEKLKDHMLIPV
SMSELEKVDGLLTCCSVLINKK
Ligand information
Ligand IDNO6
InChIInChI=1S/C9H12N2O2S/c10-8(9(12)13)6-14-5-7-3-1-2-4-11-7/h1-4,8H,5-6,10H2,(H,12,13)/t8-/m0/s1
InChIKeyLHCQVBLTAYDREK-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccnc(c1)CSCC(C(=O)O)N
OpenEye OEToolkits 2.0.7c1ccnc(c1)CSC[C@@H](C(=O)O)N
CACTVS 3.385N[CH](CSCc1ccccn1)C(O)=O
CACTVS 3.385N[C@@H](CSCc1ccccn1)C(O)=O
ACDLabs 12.01O=C(O)C(N)CSCc1ccccn1
FormulaC9 H12 N2 O2 S
NameS-[(pyridin-2-yl)methyl]-L-cysteine
ChEMBL
DrugBank
ZINC
PDB chain7ulv Chain E Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ulv Optimization of a switchable electrophile fragment into a potent and selective covalent inhibitor of human DDAH1
Resolution2.37 Å
Binding residue
(original residue number in PDB)		D73 F76 H173 C274
Binding residue
(residue number reindexed from 1)		D63 F66 H163 C264
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.3.18: dimethylargininase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016403 dimethylargininase activity
GO:0016597 amino acid binding
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0000052 citrulline metabolic process
GO:0003073 regulation of systemic arterial blood pressure
GO:0006525 arginine metabolic process
GO:0006527 arginine catabolic process
GO:0007263 nitric oxide mediated signal transduction
GO:0008285 negative regulation of cell population proliferation
GO:0043116 negative regulation of vascular permeability
GO:0045429 positive regulation of nitric oxide biosynthetic process
GO:0045766 positive regulation of angiogenesis
GO:0046209 nitric oxide metabolic process
GO:1900038 negative regulation of cellular response to hypoxia
Cellular Component
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ulv, PDBe:7ulv, PDBj:7ulv
PDBsum7ulv
PubMed
UniProtO94760|DDAH1_HUMAN N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (Gene Name=DDAH1)

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