2K05

structure of sdf1 in complex with the cxcr4 n-terminus containing sulfotyrosines at postitions 7, 12 and 21

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 81
  • Norm. En. per Res.: -5.8193
• 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	-82.9967	-110.6277	-277.739	-471.3634	81	16	0	10031	8	41	22
A-C	-55.0019	10.3837	1150.97	1106.3518	87	28	6	10678	0	8	26
A-D	-33.5874	-21.7584	-100.659	-156.0049	37	6	0	3774	1	14	3
B-C	-24.5703	-21.5839	-83.4687	-129.623	41	4	0	3819	1	16	2
B-D	0.0	17.8238	-4.0229	13.8009	15	0	0	430	0	3	4
C-D	-74.6719	-50.8877	-263.127	-388.6866	77	15	0	9852	6	37	21

Interface residues

• A-B: ALA128B, ALA134B, ALA35A, ARG12A, ARG130B, ARG41A, ARG47A, ARG8A, ASN111B, ASN133B, ASN135B, ASN30A, ASN33A, ASN45A, ASN46A, ASP110B, ASP120B, ASP122B, ASP52A, CYS11A, CYS34A, CYS36A, CYS50A, CYS9A, GLN37A, GLN48A, GLN59A, GLU114B, GLU115B, GLU126B, GLU131B, GLU132B, GLU15A, GLU60A, GLU63A, GLY103B, GLY117B, GLY119B, HIS17A, HIS25A, ILE104B, ILE106B, ILE28A, ILE51A, ILE58A, LEU29A, LEU42A, LEU55A, LEU5A, LYS125B, LYS1A, LYS27A, LYS54A, LYS56A, LYS64A, MET116B, MET124B, PHE129B, PHE13A, PHE14A, PRO10A, PRO127B, PRO2A, PRO32A, PRO53A, SER105B, SER109B, SER118B, SER123B, SER16A, SER4A, SER6A, THR108B, THR113B, THR31A, TRP57A, TYR7A, VAL18A, VAL39A, VAL3A, VAL49A
• A-C: ALA235C, ALA240C, ALA35A, ALA40A, ARG20A, ARG220C, ARG241C, ARG41A, ASN230C, ASN233C, ASN244C, ASN245C, ASN267C, ASN30A, ASN44A, ASN45A, 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, LEU42A, LEU55A, LEU5A, LEU62A, LEU66A, LYS1A, LYS201C, LYS224C, LYS227C, LYS243C, LYS24A, LYS254C, LYS256C, LYS264C, LYS268C, LYS27A, LYS43A, LYS54A, LYS56A, LYS64A, LYS68A, PRO10A, PRO202C, PRO210C, PRO232C, PRO253C, PRO53A, THR231C, THR31A, TRP257C, TRP57A, TYR261C, TYR61A, TYR7A, VAL203C, VAL223C, VAL239C, VAL23A, VAL39A, VAL3A
• A-D: ALA19A, ALA21A, ARG20A, ASN22A, ASN311D, ASN67A, ASP310D, CYS65A, GLN59A, GLU302D, GLU314D, GLU326D, GLU60A, GLU63A, GLY303D, HIS25A, ILE304D, ILE306D, ILE58A, LEU62A, LEU66A, LYS24A, LYS27A, LYS43A, LYS56A, LYS64A, LYS68A, MET301D, PHE329D, PRO327D, SER305D, SER309D, THR308D, TRP57A, TYR61A, VAL18A, VAL23A
• B-C: ALA219C, ALA221C, ARG130B, ARG220C, ARG241C, ASN111B, ASN222C, ASN244C, ASN245C, ASN267C, ASP110B, CYS265C, GLN259C, GLU102B, GLU260C, GLU263C, GLY103B, HIS225C, ILE104B, ILE106B, ILE258C, LEU226C, LEU242C, LEU255C, LEU262C, LEU266C, LYS224C, LYS243C, LYS256C, LYS264C, LYS268C, MET101B, PHE129B, PRO127B, SER105B, SER109B, THR108B, TRP257C, TYR261C, VAL218C, VAL223C
• B-D: ALA134B, ARG130B, ASN133B, ASN135B, GLU102B, GLU131B, GLU132B, GLU302D, GLU331D, GLU332D, ILE304D, MET101B, MET301D, PHE136B, SER305D
• 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, GLU314D, GLU315D, GLU326D, GLU331D, GLU332D, GLY303D, GLY317D, GLY319D, HIS217C, HIS225C, ILE228C, ILE238C, ILE251C, ILE258C, ILE304D, ILE306D, LEU205C, LEU229C, LEU255C, LYS201C, LYS227C, LYS254C, LYS256C, LYS325D, MET316D, MET324D, PHE213C, PHE214C, PHE329D, PRO202C, PRO210C, PRO232C, PRO253C, PRO327D, SER204C, SER206C, SER216C, SER305D, SER309D, SER318D, SER323D, THR231C, THR308D, THR313D, TRP257C, TYR207C, VAL203C, VAL218C, VAL239C, VAL249C