3DZF

crystal structure of human cd38 extracellular domain complexed with a covalent intermediate, ara-f-ribose-5'-phosphate

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 75
  • Norm. En. per Res.: -4.4239
• Hub Node: A(4)

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	-4.005	-29.9447	-43.4682	-77.4179	45	4	0	2527	2	17	20
A-C	-78.8585	-28.2487	-193.264	-300.3712	76	12	1	7528	0	25	23
A-D	-7.8339	-25.5093	-24.2386	-57.5818	31	1	0	1233	3	24	23
A-F	-14.5295	-62.993	-53.9701	-131.4926	45	5	0	2353	3	26	26
B-C	0.0	15.1676	-2.7067	12.4608	21	0	0	306	0	11	8
B-D	0.0	-29.0984	-45.7879	-74.8863	43	4	0	1701	2	21	23
D-E	-83.1983	-52.7802	-195.814	-331.7925	75	11	1	7913	0	25	24
D-F	-7.3888	-25.0	-21.9358	-54.3246	22	1	0	880	0	15	15
E-F	0.0	0.0	-0.3764	-0.3764	15	0	0	90	0	9	8

Interface residues

• A-B: ARG58B, ASN270A, ASN277A, ASP164B, ASP252A, ASP87B, CYS254A, CYS275A, GLN171B, GLN236A, GLN255A, GLN272A, GLN83B, GLU261A, GLU263A, GLU61B, ILE168B, ILE265A, ILE271A, ILE94B, LEU262A, LEU64B, LYS167B, LYS218A, LYS260A, LYS268A, LYS276A, LYS57B, LYS90B, PHE273A, PHE59B, PRO257A, PRO60B, SER166B, SER264A, SER267A, SER274A, SER95B, THR165B, THR258A, THR56B, THR62B, TRP86B, TYR170B, TYR279A
• A-C: ARG140A, ARG269A, ARG45C, ARG47C, ARG58C, ASN120A, ASN169C, ASN270A, ASN290A, ASP141A, ASP175C, ASP179C, ASP202A, ASP293A, CYS119A, CYS173C, CYS201A, CYS287A, CYS296A, GLN139A, GLN171C, GLN231A, GLN236A, GLN272A, GLN286A, GLN48C, GLU233A, GLU239A, GLU292A, GLY52C, GLY54C, HIS205A, ILE122A, ILE168C, ILE266A, ILE271A, ILE278A, LEU123A, LEU230A, LYS121A, LYS178C, LYS234A, LYS276A, LYS283A, LYS289A, LYS57C, MET142A, MET207A, PHE135A, PHE143A, PHE284A, PHE59C, PRO118A, PRO232A, PRO291A, PRO53C, PRO60C, SER172C, SER274A, SER295A, SER51C, THR158C, THR237A, THR49C, THR55C, THR56C, TRP241A, TRP46C, TRP50C, TYR170C, VAL117A, VAL138A, VAL203A, VAL204A, VAL235A, VAL288A
• A-D: ARG247A, ARG247D, ARG251D, ARG280A, ARG280D, ASN277A, ASN277D, ASP249A, ASP249D, ASP252A, ASP252D, ASP282A, ASP282D, ASP293A, ASP293D, CYS296A, GLN255A, GLN286A, GLU248A, GLU248D, HIS244D, LYS283A, LYS283D, SER250A, SER250D, SER294A, SER294D, SER295A, SER295D, TYR279A, TYR279D
• A-F: ALA65A, ARG140F, ARG280A, ARG58A, ARG66A, ARG78F, ASN290A, ASN290F, ASP282A, ASP293F, CYS287A, CYS296F, CYS67A, GLN134A, GLN286A, GLN286F, GLU292F, GLU61A, GLU72A, GLU72F, GLU76F, HIS74F, HIS79F, ILE73A, ILE73F, LEU285A, LEU64A, LYS283A, LYS289A, LYS57A, LYS69A, MET77F, PHE284A, PRO281A, PRO291F, PRO75F, SER294A, SER294F, SER295F, THR62A, THR71F, TYR152A, TYR70A, VAL63A, VAL68A
• B-C: ARG58C, ARG78B, ASP81B, ASP87B, ASP87C, GLN83B, GLN83C, GLU61C, GLU72B, HIS79B, ILE168C, LYS167C, LYS90C, PRO60C, SER166C, SER84B, THR165C, TRP86C, TYR170C, VAL68B, VAL80B
• B-D: ALA65B, ARG140D, ARG247B, ARG280B, ARG58B, ARG66B, ARG78D, ASN290B, ASN290D, ASP130B, ASP141D, ASP282B, ASP293D, CYS296D, CYS67B, GLN134B, GLN286B, GLN286D, GLU248B, GLU292D, GLU61B, GLU72D, GLU76D, HIS74D, ILE73D, LEU64B, LYS283B, LYS289B, LYS57B, LYS69B, PHE59B, PRO118D, PRO291D, PRO60B, PRO75D, SER294D, SER295D, THR116D, THR62B, TYR152B, TYR70B, VAL63B, VAL68B
• D-E: ARG140E, ARG269E, ARG45D, ARG47D, ARG58D, ASN120E, ASN169D, ASN270E, ASN290E, ASP141E, ASP175D, ASP179D, ASP202E, ASP293E, CYS119E, CYS173D, CYS201E, CYS287E, CYS296E, GLN139E, GLN171D, GLN231E, GLN236E, GLN272E, GLN286E, GLN48D, GLU233E, GLU239E, GLU292E, GLY52D, GLY54D, HIS205E, ILE122E, ILE168D, ILE266E, ILE271E, ILE278E, LEU123E, LYS121E, LYS178D, LYS234E, LYS276E, LYS283E, LYS289E, LYS57D, MET142E, MET207E, PHE135E, PHE143E, PHE284E, PHE59D, PRO118E, PRO232E, PRO291E, PRO53D, PRO60D, SER172D, SER274E, SER295E, SER51D, THR158D, THR237E, THR49D, THR55D, THR56D, TRP241E, TRP46D, TRP50D, TYR170D, VAL117E, VAL138E, VAL203E, VAL204E, VAL235E, VAL288E
• D-F: ARG247D, ARG251D, ARG78F, ASP249D, ASP252D, ASP81F, CYS82F, GLU248D, GLU72F, HIS79F, LEU112F, LYS111F, MET77F, PRO257D, PRO75F, SER213D, SER250D, SER84F, THR71F, VAL68F, VAL80F, VAL85F
• E-F: ARG58F, ARG78E, ASP81E, GLN83E, GLN83F, GLU61F, GLU72E, HIS79E, LYS167F, LYS90F, PRO60F, SER166F, SER84E, THR165F, VAL68E