3OE8

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

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 123
  • Norm. En. per Res.: -1.2397
• Hub Node: A(2)

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	-6.6604	-0.8954	-144.932	-152.4878	123	9	8	7653	0	29	33
A-C	0.0	0.0	-0.0062	-0.0062	6	0	0	11	0	0	0
B-C	-9.1824	0.0	-115.022	-124.2044	109	9	10	6086	0	1	19

Interface residues

• A-B: ALA100A, ALA1049B, ALA1073B, ALA1134A, ALA250B, ALA303A, ALA95A, ALA98A, ARG1052B, ARG1076B, ARG1080B, ARG1095A, ARG1125A, ARG1154A, ARG183A, ARG70A, ASN101A, ASN278B, ASN35A, ASN37A, ASP1061B, ASP1072B, ASP1092A, ASP1127A, ASP181A, ASP182A, ASP262B, CYS220B, GLN1069B, GLN1123A, GLN272B, GLN66A, GLU1062B, GLU1064B, GLU1128A, GLU275B, GLU277B, GLY1156A, GLY212B, GLY258B, GLY273B, GLY55A, GLY57A, HIS281B, ILE1058B, ILE215B, ILE221B, ILE222B, ILE223B, ILE243B, ILE257B, ILE261B, ILE265B, ILE284B, ILE286B, ILE300A, ILE39A, ILE44A, ILE47A, ILE48A, ILE53A, LEU208B, LEU216B, LEU226B, LEU246B, LEU253B, LEU41A, LEU50A, LEU58A, LEU61A, LEU69A, LYS1048B, LYS1060B, LYS1065B, LYS1124A, LYS1147A, LYS225B, LYS239B, LYS282B, LYS38A, LYS67A, LYS68A, MET63A, PHE1153A, PHE249B, PHE264B, PHE276B, PHE304A, PHE36A, PHE40A, PHE49A, PRO254B, PRO42A, SER217B, SER224B, SER260B, SER46A, THR1059B, THR1152A, THR1155A, THR1157A, THR279B, THR287B, THR43A, THR51A, TRP1126A, TRP283B, TYR103A, TYR1139A, TYR219B, TYR255B, TYR256B, TYR302A, TYR45A, VAL1094A, VAL1131A, VAL242B, VAL280B, VAL54A, VAL59A, VAL62A, VAL96A, VAL99A
• A-C: ILE89A, LEU166C, LEU61A, LYS154C, TYR65A, VAL158C
• B-C: ALA1134B, ARG1014C, ARG1137B, ARG1148B, ARG1154B, ARG146B, ARG146C, ASN1040C, ASN1140B, ASN1144B, ASN192B, ASN192C, ASP1020C, ASP193B, ASP193C, CYS220C, GLN1141B, GLN145B, GLN145C, GLN200B, GLN200C, GLN202B, GLN202C, GLU1022C, GLU268C, GLY1023C, GLY159B, HIS140B, HIS140C, HIS203B, HIS203C, ILE1017C, ILE204B, ILE209B, ILE209C, ILE213B, ILE213C, ILE221B, ILE221C, ILE269C, LEU1015C, LEU1039C, LEU136B, LEU136C, LEU150B, LEU150C, LEU151B, LEU167B, LEU167C, LEU194B, LEU194C, LEU210B, LEU210C, LEU266B, LEU266C, LEU267C, LYS1016C, LYS1019C, LYS1043C, LYS1135B, LYS1147B, LYS225B, LYS225C, MET205B, MET205C, PHE174B, PHE199B, PHE199C, PHE201B, PHE201C, PHE264B, PHE264C, PRO1037C, PRO1143B, PRO147B, PRO147C, PRO163B, PRO191B, SER1038C, SER1136B, SER217C, SER224C, SER263C, THR1021C, TRP125B, TRP125C, TRP195B, TRP195C, TYR1018C, TYR1025C, TYR1139B, TYR135B, TYR135C, VAL1057C, VAL1131B, VAL139B, VAL139C, VAL155B, VAL155C, VAL158B, VAL196B, VAL196C, VAL197B, VAL197C, VAL198B, VAL198C, VAL206B, VAL206C, VAL214B