Structure of PDB 7ulv Chain B Binding Site BS01

Receptor Information
>7ulv Chain B (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 B 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 R145 H173 D269 L271 C274
Binding residue
(residue number reindexed from 1)		D63 R135 H163 D259 L261 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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