2K04

structure of sdf1 in complex with the cxcr4 n-terminus containing no sulfotyrosines

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 44
  • Norm. En. per Res.: -6.1597
• Hub Node: A(3)

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	-72.8494	-38.5402	-322.246	-433.6356	91	41	3	11979	0	40	21
A-C	-80.1737	11.5366	1201.34	1132.7029	73	28	6	9274	0	8	23
A-D	-26.4738	-16.4519	-163.707	-206.6327	47	12	1	6164	1	17	2
B-C	-53.1576	-38.3436	-179.524	-271.0253	44	15	2	6037	4	17	3
C-D	-37.9371	-52.0338	-310.836	-400.8069	85	25	4	11424	5	41	21

Interface residues

• A-B: ALA128B, ALA134B, ALA19A, ALA21A, ALA35A, ALA40A, ARG12A, ARG130B, ARG20A, ARG41A, ARG47A, ARG8A, ASN111B, ASN133B, ASN135B, ASN137B, ASN22A, ASN30A, ASN33A, ASN45A, ASN46A, ASP110B, ASP120B, ASP122B, ASP52A, CYS11A, CYS34A, CYS36A, CYS50A, CYS9A, GLN37A, GLN48A, GLN59A, GLU114B, GLU115B, GLU126B, GLU131B, GLU132B, GLU15A, GLU60A, GLU63A, GLY117B, GLY119B, HIS17A, ILE106B, ILE28A, ILE38A, ILE51A, ILE58A, LEU29A, LEU42A, LEU55A, LEU5A, LEU62A, LYS125B, LYS138B, LYS1A, LYS27A, LYS54A, LYS56A, LYS64A, MET101B, MET116B, MET124B, PHE129B, PHE136B, PHE13A, PHE14A, PRO10A, PRO127B, PRO2A, PRO32A, PRO53A, SER109B, SER118B, SER123B, SER16A, SER4A, SER6A, THR108B, THR113B, THR31A, TRP57A, TYR107B, TYR112B, TYR121B, VAL18A, VAL23A, VAL39A, VAL3A, VAL49A
• A-C: ALA235C, ALA240C, ALA35A, ALA40A, ARG20A, ARG220C, ARG241C, ARG41A, ASN230C, ASN267C, ASN30A, ASN67A, CYS234C, CYS236C, CYS265C, CYS34A, CYS36A, CYS65A, GLN237C, GLN248C, GLN259C, GLN37A, GLN48A, GLN59A, GLU260C, GLU263C, GLU60A, GLU63A, HIS225C, HIS25A, ILE228C, ILE238C, ILE258C, ILE28A, ILE38A, ILE58A, LEU226C, LEU229C, LEU255C, LEU262C, LEU266C, LEU26A, LEU29A, LEU55A, LEU62A, LEU66A, LYS224C, LYS227C, LYS24A, LYS254C, LYS256C, LYS264C, LYS268C, LYS27A, LYS54A, LYS56A, LYS64A, LYS68A, PRO210C, PRO232C, PRO253C, PRO32A, PRO53A, SER4A, THR231C, THR31A, TYR261C, TYR61A, VAL203C, VAL223C, VAL239C, VAL23A, VAL39A
• A-D: ALA19A, ALA21A, ALA328D, ALA40A, ARG20A, ARG41A, ASN22A, ASN311D, ASN44A, ASN67A, ASP310D, CYS65A, GLU302D, GLU315D, GLU326D, GLU60A, GLU63A, GLY303D, HIS25A, ILE28A, ILE304D, ILE306D, ILE38A, ILE51A, ILE58A, LEU26A, LEU42A, LEU62A, LEU66A, LYS24A, LYS27A, LYS43A, LYS56A, LYS64A, LYS68A, MET301D, PHE329D, PRO327D, SER305D, SER309D, THR308D, THR313D, TRP57A, TYR307D, TYR312D, TYR61A, VAL23A
• B-C: ALA128B, ALA219C, ALA221C, ALA240C, ARG220C, ARG241C, ASN111B, ASN222C, ASN267C, ASP110B, CYS265C, GLU102B, GLU126B, GLU260C, GLU263C, GLY103B, HIS225C, ILE104B, ILE106B, ILE228C, ILE238C, ILE251C, ILE258C, LEU226C, LEU262C, LEU266C, LYS224C, LYS227C, LYS243C, LYS256C, LYS264C, LYS268C, MET101B, PHE129B, PRO127B, SER105B, SER109B, THR108B, THR113B, TRP257C, TYR107B, TYR112B, TYR261C, VAL223C
• C-D: ALA219C, ALA235C, ALA328D, ARG208C, ARG212C, ARG241C, ARG247C, ARG330D, ASN222C, ASN230C, ASN233C, ASN245C, ASN246C, ASN311D, ASN337D, ASP252C, ASP310D, ASP320D, ASP322D, CYS209C, CYS211C, CYS234C, CYS236C, CYS250C, GLN237C, GLN248C, GLN259C, GLU215C, GLU260C, GLU263C, GLU314D, GLU315D, GLU326D, GLU331D, GLU332D, GLY303D, GLY317D, GLY319D, HIS217C, ILE228C, ILE238C, ILE251C, ILE258C, ILE306D, LEU205C, LEU229C, LEU242C, LEU255C, LEU262C, LYS201C, LYS227C, LYS254C, LYS256C, LYS325D, LYS338D, MET301D, MET316D, MET324D, PHE213C, PHE214C, PHE329D, PHE336D, PRO202C, PRO210C, PRO232C, PRO253C, PRO327D, SER204C, SER206C, SER216C, SER305D, SER309D, SER318D, SER323D, THR231C, THR313D, TRP257C, TYR207C, TYR307D, TYR312D, TYR321D, VAL203C, VAL218C, VAL239C, VAL249C