3ZWV

crystal structure of adp-ribosyl cyclase complexed with ara-2'f-adp-ribose at 2.3 angstrom

• Total interactions analyzed: 28
• Total true interactions: 12
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 125
  • Norm. En. per Res.: -4.6086
• 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	-44.435	-91.938	-344.857	-481.23	122	13	6	14481	5	51	46
A-C	0.0	0.0	-0.4733	-0.4733	6	0	0	104	0	1	0
A-D	0.0	0.0	-0.003	-0.003	2	0	0	4	0	0	1
B-C	-5.0382	-9.9512	-21.152	-36.1414	20	1	0	1034	2	6	11
C-D	-36.8469	-93.6244	-327.063	-457.5342	117	15	5	14205	5	50	42
D-E	-41.5816	-14.6516	-203.401	-259.6342	95	12	3	9562	0	44	35
E-F	-92.9673	-109.783	-373.319	-576.0694	125	17	7	15574	8	50	43
E-G	0.0	0.0	-0.0467	-0.0467	4	0	0	7	0	1	1
E-H	0.0	-0.4322	-0.7798	-1.212	14	0	0	151	0	11	6
F-G	-6.4245	-20.6087	-63.8637	-90.8969	43	6	0	2907	2	24	18
F-H	0.0	0.0	-2.5094	-2.5094	14	0	0	351	0	1	3
G-H	-72.1365	-112.1597	-360.785	-545.0812	124	28	7	15097	8	50	43

Interface residues

• A-B: ALA233A, ALA233B, ALA245A, ALA245B, ALA251A, ALA251B, ARG14A, ARG14B, ARG22A, ARG22B, ARG232A, ARG232B, ARG246A, ARG246B, ARG249A, ARG249B, ARG29B, ARG5A, ARG5B, ARG92A, ARG92B, ASN107A, ASN107B, ASN242A, ASN242B, ASN244A, ASN244B, ASN89A, ASN89B, ASN9A, ASN9B, ASP17A, ASP17B, ASP241A, ASP241B, ASP82A, ASP82B, ASP86A, ASP86B, CYS15A, CYS15B, CYS239A, CYS239B, CYS248A, CYS248B, GLU19A, GLU19B, GLU247A, GLU247B, GLU6A, GLU6B, GLU83B, GLU8A, GLU8B, GLY103A, GLY13A, GLY13B, HIS85B, ILE20A, ILE20B, LEU106A, LEU106B, LEU109A, LEU109B, LEU12A, LEU12B, LEU198B, LEU235A, LEU235B, LEU237A, LEU237B, LEU238A, LEU238B, LEU24A, LEU24B, LEU250A, LEU250B, LEU7A, LEU7B, LYS16A, LYS16B, LYS252A, LYS93A, LYS93B, MET105A, MET105B, PHE11A, PHE11B, PHE236A, PHE236B, PRO231A, PRO231B, PRO243A, PRO243B, PRO3A, PRO3B, SER108A, SER108B, SER240A, SER240B, THR21A, THR21B, THR4A, THR4B, THR90A, THR90B, TYR104A, TYR104B, TYR18A, TYR18B, TYR23A, TYR23B, TYR81A, TYR81B, TYR87A, TYR87B, VAL10A, VAL10B, VAL110A, VAL110B, VAL234A, VAL234B
• A-C: ALA245C, ARG246C, ASN244C, LYS123A, VAL124A, VAL2A
• A-D: LYS123A, LYS191D
• B-C: ALA151B, ASN163C, ASN72B, ASP25B, GLN67B, GLN68B, GLU152B, GLY153B, LEU27B, LEU69B, LYS165C, LYS186B, LYS201C, LYS71B, PRO164C, PRO28B, PRO70B, SER150B, VAL166C, VAL74B
• C-D: ALA233C, ALA233D, ALA245C, ALA245D, ALA251C, ARG14C, ARG14D, ARG22C, ARG22D, ARG232C, ARG232D, ARG246D, ARG249C, ARG249D, ARG29C, ARG29D, ARG5C, ARG5D, ARG92C, ARG92D, ASN107C, ASN107D, ASN230C, ASN242C, ASN242D, ASN244C, ASN244D, ASN89C, ASN89D, ASN9C, ASN9D, ASP17C, ASP17D, ASP241C, ASP241D, ASP82C, ASP82D, ASP86C, ASP86D, CYS15C, CYS15D, CYS239C, CYS239D, CYS248C, CYS248D, GLU19C, GLU19D, GLU247C, GLU247D, GLU6C, GLU6D, GLU8C, GLU8D, GLU98C, GLY103C, GLY13C, GLY13D, HIS85D, ILE20C, ILE20D, LEU106C, LEU109C, LEU109D, LEU12C, LEU12D, LEU198D, LEU235C, LEU235D, LEU237C, LEU237D, LEU238C, LEU238D, LEU24C, LEU24D, LEU250C, LEU250D, LEU7C, LEU7D, LYS16C, LYS16D, LYS93C, LYS93D, MET105C, MET105D, PHE11C, PHE11D, PHE236C, PHE236D, PRO231C, PRO231D, PRO243C, PRO243D, PRO3C, SER108C, SER108D, SER240C, SER240D, THR21C, THR21D, THR4C, THR4D, THR90C, THR90D, TYR104C, TYR104D, TYR18C, TYR18D, TYR23D, TYR81D, TYR87C, TYR87D, VAL10C, VAL10D, VAL110C, VAL110D, VAL234C, VAL234D
• D-E: ALA135D, ALA135E, ALA220D, ALA220E, ARG136D, ARG136E, ARG170D, ARG170E, ASN163D, ASN163E, ASN182D, ASN182E, ASP127D, ASP127E, ASP172D, ASP172E, ASP213D, ASP213E, ASP54D, ASP54E, CYS131D, CYS131E, CYS51D, CYS51E, GLN134D, GLN134E, GLU137D, GLU137E, GLU179D, GLU179E, GLY141D, GLY141E, GLY176D, GLY176E, GLY56D, ILE203D, ILE203E, LEU180D, LEU180E, LEU183D, LEU183E, LEU214D, LEU214E, LEU217D, LEU217E, LEU53D, LEU53E, LEU55D, LEU55E, LYS129D, LYS129E, LYS165D, LYS165E, LYS177D, LYS177E, LYS216D, LYS216E, LYS221D, LYS221E, LYS59D, MET142E, PHE128D, PHE128E, PHE174D, PHE174E, PHE175D, PHE175E, PRO126D, PRO132D, PRO132E, PRO164D, PRO164E, PRO167D, PRO167E, PRO171D, PRO171E, PRO181D, PRO181E, SER145D, SER145E, SER173D, SER173E, SER210D, THR130D, THR130E, TYR169D, TYR169E, TYR178D, TYR178E, VAL133D, VAL133E, VAL166D, VAL166E, VAL218D, VAL218E
• E-F: ALA233E, ALA233F, ALA245E, ALA245F, ALA251E, ALA251F, ARG14E, ARG14F, ARG22E, ARG22F, ARG232E, ARG232F, ARG246E, ARG246F, ARG249E, ARG249F, ARG29E, ARG29F, ARG5E, ARG5F, ARG92E, ARG92F, ASN107E, ASN107F, ASN230F, ASN242E, ASN242F, ASN244E, ASN244F, ASN89E, ASN89F, ASN9E, ASN9F, ASP17E, ASP17F, ASP241E, ASP241F, ASP82E, ASP82F, ASP86E, ASP86F, CYS15E, CYS15F, CYS239E, CYS239F, CYS248E, CYS248F, CYS34F, GLU19E, GLU19F, GLU247E, GLU247F, GLU6E, GLU6F, GLU83E, GLU83F, GLU8E, GLU8F, GLY103E, GLY13E, GLY13F, HIS85E, HIS85F, ILE20E, ILE20F, LEU106E, LEU106F, LEU109E, LEU109F, LEU12E, LEU12F, LEU198F, LEU235E, LEU235F, LEU237E, LEU237F, LEU238E, LEU238F, LEU24E, LEU24F, LEU250E, LEU250F, LEU7E, LEU7F, LYS16E, LYS16F, LYS93E, LYS93F, MET105E, MET105F, PHE11E, PHE11F, PHE236E, PHE236F, PRO231E, PRO231F, PRO243E, PRO243F, PRO3E, PRO3F, SER108E, SER108F, SER240E, SER240F, THR21E, THR21F, THR4E, THR4F, THR90E, THR90F, TYR104E, TYR104F, TYR18E, TYR18F, TYR23F, TYR81E, TYR81F, TYR87E, TYR87F, VAL10E, VAL10F, VAL110E, VAL110F, VAL234E, VAL234F
• E-G: ALA251G, ARG249G, ARG92E, ASP25E
• E-H: ALA208H, ARG246H, ARG249H, ASN72E, ASP25E, CYS206H, GLN68E, GLU215H, GLU247H, GLY207H, LEU212H, LEU24E, LYS205H, LYS71E
• F-G: ALA245G, ALA251G, ARG197F, ARG197G, ARG232G, ARG246G, ARG249G, ASN163F, ASN230G, ASN244G, ASP127F, ASP160F, ASP82F, GLU200F, GLU200G, GLU229G, GLU247G, GLU83F, GLY199G, GLY79F, HIS196G, ILE1F, ILE202G, ILE203F, ILE203G, LEU195F, LEU195G, LEU198G, LEU235G, LEU238F, LEU238G, LYS129F, LYS165F, LYS201F, LYS201G, PRO164F, PRO167F, SER108F, SER162F, SER162G, TYR81F, VAL166F, VAL80F
• F-H: ALA251H, ARG246H, ARG249H, ARG5F, ASN244H, ASP82F, ILE1F, LEU250H, LYS129F, SER108F, TYR81F, VAL110F, VAL124F, VAL2F
• G-H: ALA233G, ALA233H, ALA245G, ALA245H, ALA251G, ALA251H, ARG14G, ARG14H, ARG22G, ARG22H, ARG232G, ARG232H, ARG246G, ARG246H, ARG249G, ARG249H, ARG29G, ARG29H, ARG5G, ARG5H, ARG92G, ARG92H, ASN107G, ASN107H, ASN242G, ASN242H, ASN244G, ASN244H, ASN89G, ASN89H, ASN9G, ASN9H, ASP17G, ASP17H, ASP241G, ASP241H, ASP82G, ASP82H, ASP86G, ASP86H, CYS15G, CYS15H, CYS239G, CYS239H, CYS248G, CYS248H, CYS34G, GLU19G, GLU19H, GLU247G, GLU247H, GLU6G, GLU6H, GLU83G, GLU83H, GLU8G, GLU8H, GLY103G, GLY103H, GLY13G, GLY13H, HIS85G, HIS85H, ILE20G, ILE20H, LEU106G, LEU106H, LEU109G, LEU109H, LEU12G, LEU12H, LEU235G, LEU235H, LEU237G, LEU237H, LEU238G, LEU238H, LEU24G, LEU24H, LEU250G, LEU250H, LEU7G, LEU7H, LYS16G, LYS16H, LYS93G, LYS93H, MET105G, MET105H, PHE11G, PHE11H, PHE236G, PHE236H, PRO231G, PRO231H, PRO243G, PRO243H, PRO3G, PRO3H, SER108G, SER108H, SER240G, SER240H, THR21G, THR21H, THR4G, THR4H, THR90G, THR90H, TYR104G, TYR104H, TYR18G, TYR18H, TYR23G, TYR81G, TYR81H, TYR87G, TYR87H, VAL10G, VAL10H, VAL110G, VAL110H, VAL234G, VAL234H