2K03

structure of sdf1 in complex with the cxcr4 n-terminus containing a sulfotyrosine at postition 21

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 87
  • Norm. En. per Res.: -5.2594
• 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	-56.0494	-37.7991	-363.723	-457.5715	87	24	2	12502	3	34	14
A-C	-56.2833	11.6806	1367.42	1322.8173	66	29	5	9987	0	9	23
A-D	-30.4497	-25.3336	-100.698	-156.4814	40	7	2	4245	1	13	2
B-C	-17.3833	-24.7505	-87.558	-129.6918	40	11	1	4258	1	13	2
C-D	-45.9045	-43.2985	-338.801	-428.004	84	39	2	12204	3	32	15

Interface residues

• A-B: ALA128B, ALA35A, ALA40A, ARG12A, ARG130B, ARG41A, ARG47A, ARG8A, ASN111B, ASN133B, ASN30A, ASN33A, ASP110B, ASP120B, ASP122B, ASP52A, CB7.38594-4.14786, CB7.60675-33.33872, CYS11A, CYS34A, CYS36A, CYS50A, CYS9A, GLN37A, GLN48A, GLN59A, GLU102B, GLU114B, GLU115B, GLU126B, GLU131B, GLU15A, GLU60A, GLU63A, GLY103B, GLY117B, GLY119B, HIS17A, HIS25A, ILE104B, ILE106B, ILE28A, ILE38A, ILE51A, ILE58A, LEU29A, LEU42A, LEU55A, LEU5A, LYS125B, LYS1A, LYS1A5, LYS27A, LYS54A, LYS56A, LYS68A, MET101B, MET116B, MET124B, PHE129B, PHE136B, PHE13A, PHE14A, PRO10A, PRO127B, PRO2A, PRO32A, PRO53A, SER105B, SER109B, SER118B, SER123B, SER16A, SER4A, SER6A, THR108B, THR113B, THR31A, TRP57A, TYR107B, TYR112B, TYR61A, TYR7A, VAL18A, VAL39A, VAL3A, VAL49A
• A-C: ALA235C, ALA240C, ALA35A, ALA40A, ARG20A, ARG220C, ARG241C, ARG41A, ASN230C, ASN267C, ASN30A, ASN67A, ASP252C, ASP52A, CYS234C, CYS236C, CYS265C, CYS36A, CYS65A, GLN237C, GLN259C, GLN37A, 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, PRO232C, PRO253C, PRO53A, THR231C, TYR261C, TYR61A, VAL223C, VAL239C, VAL39A
• A-D: ALA19A, ALA21A, ALA328D, ALA40A, ARG20A, ARG41A, ASN22A, ASN311D, ASN44A, ASN45A, ASN67A, ASP310D, CYS65A, GLU302D, GLU326D, GLU60A, GLU63A, GLY303D, HIS25A, ILE304D, ILE306D, ILE58A, LEU26A, LEU42A, LEU66A, LYS24A, LYS43A, LYS64A, LYS68A, MET301D, PHE329D, PRO327D, SER305D, SER309D, THR308D, TRP57A, TYR307D, TYR312D, TYR61A, VAL23A
• B-C: ALA128B, ALA219C, ALA221C, ARG220C, ARG241C, ASN111B, ASN222C, ASN244C, ASN245C, ASN267C, ASP110B, CYS265C, GLU102B, GLU126B, GLU260C, GLU263C, GLY103B, HIS225C, ILE104B, ILE106B, ILE258C, LEU226C, LEU242C, LEU266C, LYS224C, LYS227C, LYS243C, LYS264C, LYS268C, MET101B, PHE129B, PRO127B, SER105B, SER109B, THR108B, TRP257C, TYR107B, TYR112B, TYR261C, VAL223C
• C-D: ALA235C, ALA240C, ALA328D, ARG208C, ARG212C, ARG241C, ARG247C, ARG330D, ASN230C, ASN233C, ASN311D, ASN333D, ASP252C, ASP310D, ASP320D, ASP322D, CYS209C, CYS211C, CYS234C, CYS236C, CYS250C, GLN237C, GLN248C, GLN259C, GLU215C, GLU260C, GLU263C, GLU302D, GLU314D, GLU315D, GLU326D, GLU331D, GLU332D, GLY303D, GLY317D, GLY319D, HIS217C, HIS225C, ILE228C, ILE238C, ILE251C, ILE258C, ILE304D, ILE306D, LEU205C, LEU229C, LEU242C, LEU255C, LYS201C, LYS227C, LYS254C, LYS256C, LYS268C, LYS325D, MET301D, MET316D, MET324D, PHE213C, PHE214C, PHE329D, PRO202C, PRO210C, PRO232C, PRO253C, PRO327D, SER204C, SER206C, SER216C, SER305D, SER309D, SER318D, SER323D, THR231C, THR308D, THR313D, TRP257C, TYR207C, TYR261C, TYR307D, TYR312D, VAL203C, VAL218C, VAL239C, VAL249C