CodeCIR
NameCitrulline
SynonymsL-Citrulline
Identifier(2S)-5-(aminocarbonylamino)-2-azanyl-pentanoic acid
FormulaC6 H13 N3 O3
Molecular Weight175.186
SMILESC(C[C@@H](C(=O)O)N)CNC(=O)N
PubChem9750
Formal Charge0
Total Atoms25
Total Chiral Atoms1
Total Bonds24
Total Aromatic Bonds0
Networks1
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This ligand is also present in the following network:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
3OE0 A Protein Chemokine CXCR4 Homo sapiens - CVX15 - 2.9 2010-10-27 10.1126/science.1194396

A 2D representation of the interactions of CIR in 3OE0
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
R:R:P27 W:W:Y10 13.91 0 No No 5 0 1 2
R:R:P27 W:W:?12 6.08 0 No Yes 5 0 1 0
R:R:D187 W:W:R1 10.72 0 No Yes 3 0 2 2
R:R:D187 W:W:C4 4.67 0 No Yes 3 0 2 1
R:R:V196 W:W:Y5 3.79 0 No No 4 0 2 1
W:W:C13 W:W:R1 8.36 1 No Yes 0 0 1 2
W:W:?3 W:W:C4 4.35 1 Yes Yes 0 0 2 1
W:W:?3 W:W:R14 5 1 Yes Yes 0 0 2 2
W:W:?12 W:W:C4 3.53 1 Yes Yes 0 0 0 1
W:W:C13 W:W:C4 7.28 1 No Yes 0 0 1 1
W:W:?12 W:W:Y5 19.98 1 Yes No 0 0 0 1
W:W:R14 W:W:Y5 6.17 1 Yes No 0 0 2 1
W:W:?12 W:W:C13 4.7 1 Yes No 0 0 0 1
R:R:E26 R:R:P27 1.57 0 No No 2 5 2 1
StatisticsValue
Average Number Of Links4.00
Average Number Of Links With An Hub1.00
Average Interaction Strength8.57
Average Nodes In Shell12.00
Average Hubs In Shell5.00
Average Links In Shell14.00
Average Links Mediated by Hubs In Shell11.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
StatisticsValue
Average Number Of Links4.00
Average Number Of Links With An Hub1.00
Average Interaction Strength8.57
Average Nodes In Shell12.00
Average Hubs In Shell5.00
Average Links In Shell14.00
Average Links Mediated by Hubs In Shell11.00

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Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

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Location of the nodes interacting with this ligand

(Click to enlarge 🔍)