3OE9

crystal structure of the chemokine cxcr4 receptor in complex with a small molecule antagonist it1t in p1 spacegroup

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 109
  • Norm. En. per Res.: -1.7058
• Hub Node: A(1)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-6.8532	2.0594	-181.14	-185.9338	109	6	11	8028	0	18	24

Interface residues

• A-B: ARG1008B, ARG146A, ARG146B, ASN143A, ASN143B, ASN192A, ASN192B, ASP1061A, ASP1061B, ASP193A, ASP193B, ASP262A, GLN145A, GLN145B, GLN200A, GLN200B, GLN202A, GLN202B, GLU1062A, GLU1064A, GLU1064B, GLU268A, GLU268B, GLY207B, HIS140A, HIS140B, HIS203A, HIS203B, HIS228A, HIS228B, ILE204A, ILE204B, ILE209A, ILE209B, ILE213A, ILE213B, ILE221A, ILE221B, ILE265A, ILE265B, ILE269A, ILE269B, LEU132A, LEU132B, LEU136A, LEU136B, LEU150A, LEU150B, LEU194A, LEU194B, LEU208B, LEU210A, LEU210B, LEU266A, LEU266B, LEU267A, LEU267B, LYS1060A, LYS1060B, LYS1065A, LYS1065B, LYS149A, LYS149B, LYS154A, LYS225A, LYS225B, LYS271A, MET205A, MET205B, PHE1004B, PHE174A, PHE174B, PHE199A, PHE199B, PHE201A, PHE201B, PHE264A, PHE264B, PRO147A, PRO147B, PRO191A, PRO191B, PRO211B, SER144A, SER144B, SER224A, SER263A, SER263B, THR1059B, THR142B, TRP125A, TRP125B, TRP195A, TRP195B, TYR135A, TYR135B, TYR190B, VAL139A, VAL139B, VAL196A, VAL196B, VAL197A, VAL197B, VAL198A, VAL198B, VAL206A, VAL206B, VAL214A, VAL214B