3ZWW

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

• Total interactions analyzed: 28
• Total true interactions: 10
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 120
  • Norm. En. per Res.: -4.6453
• Hub Node: B(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	-68.7314	-119.9102	-317.042	-505.6836	120	12	5	13915	7	50	47
A-D	0.0	0.0	-0.1187	-0.1187	3	0	0	29	0	0	0
B-C	0.0	0.0	-0.0006	-0.0006	2	0	0	2	0	1	0
B-D	-16.256	-11.0773	-31.5859	-58.9192	25	4	0	1434	1	12	10
B-E	-30.8943	-13.7252	-200.978	-245.5975	93	8	3	9422	0	49	37
C-D	-71.9497	-140.2827	-334.668	-546.9004	120	14	6	14652	10	50	43
C-G	-40.3636	-1.3694	-207.461	-249.1939	100	10	3	9767	0	47	36
D-E	0.0	0.0	-0.0036	-0.0036	2	0	0	3	0	1	1
E-F	-86.373	-117.9788	-353.088	-557.4398	120	10	6	14870	8	50	43
G-H	-76.4986	-120.959	-346.862	-544.3195	121	16	7	14863	8	50	43

Interface residues

• A-B: ALA233A, ALA233B, ALA245A, ALA245B, ALA251A, ARG14A, ARG14B, ARG22A, ARG22B, ARG232A, ARG232B, ARG246A, ARG246B, ARG249A, ARG249B, ARG29A, 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, GLU8A, GLU8B, GLY103B, GLY13A, GLY13B, HIS85A, HIS85B, ILE20A, ILE20B, LEU106A, LEU106B, LEU109A, LEU109B, LEU12A, LEU12B, 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, TYR81A, TYR81B, TYR87A, TYR87B, VAL10A, VAL10B, VAL110A, VAL110B, VAL234A, VAL234B
• A-D: ASN244D, VAL124A, VAL2A
• B-C: ARG31B, ARG92C
• B-D: ALA151B, ARG170D, ASN163D, ASN185B, ASN72B, ASP25B, GLN67B, GLN68B, GLU152B, GLY153B, HIS149B, LEU69B, LYS129D, LYS165D, LYS186B, LYS201D, LYS71B, LYS73B, PRO164D, PRO167D, PRO28B, PRO70B, SER150B, VAL166D, VAL74B
• B-E: ALA-1B, ALA135B, ALA135E, ALA220B, ALA220E, ARG136B, ARG136E, ARG170B, ARG170E, ASN163E, ASN182B, ASN182E, ASP127B, ASP127E, ASP172B, ASP172E, ASP213B, ASP213E, ASP54B, ASP54E, CYS131B, CYS131E, CYS51B, CYS51E, GLN134B, GLN134E, GLU137B, GLU137E, GLU179B, GLU179E, GLY141B, GLY141E, GLY176B, GLY176E, GLY56B, ILE203B, ILE203E, LEU180B, LEU180E, LEU183B, LEU183E, LEU214B, LEU214E, LEU217B, LEU217E, LEU53B, LEU53E, LEU55B, LEU55E, LYS129B, LYS129E, LYS165B, LYS165E, LYS177B, LYS177E, LYS216B, LYS216E, LYS221B, LYS221E, PHE128B, PHE128E, PHE174B, PHE174E, PHE175B, PHE175E, PRO126B, PRO132B, PRO132E, PRO164B, PRO164E, PRO167B, PRO167E, PRO171B, PRO171E, PRO181B, PRO181E, SER145B, SER145E, SER173B, SER173E, SER210B, SER210E, THR130B, THR130E, TYR169B, TYR169E, TYR178B, TYR178E, VAL133B, VAL133E, VAL166B, VAL166E, VAL218E
• C-D: ALA233C, ALA233D, ALA245C, ALA245D, ALA251C, ALA251D, ARG14C, ARG14D, ARG22C, ARG22D, ARG232C, ARG232D, ARG246C, ARG246D, ARG249C, ARG249D, ARG29C, ARG29D, ARG5C, ARG5D, ARG92C, ARG92D, ASN107C, ASN107D, ASN230D, 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, GLU83D, GLU8C, GLU8D, GLY103D, GLY13C, GLY13D, HIS85C, ILE20C, ILE20D, LEU106C, LEU106D, LEU109C, LEU109D, LEU12C, LEU12D, 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, PRO3D, SER108C, SER108D, SER240C, SER240D, THR21C, THR21D, THR4C, THR4D, THR90C, THR90D, TYR104C, TYR104D, TYR18C, TYR18D, TYR23C, TYR81D, TYR87C, TYR87D, VAL10C, VAL10D, VAL110C, VAL110D, VAL234C, VAL234D
• C-G: ALA135C, ALA135G, ALA220C, ALA220G, ARG136C, ARG136G, ARG170C, ARG170G, ASN163C, ASN163G, ASN182C, ASN182G, ASP127C, ASP127G, ASP172C, ASP172G, ASP213C, ASP213G, ASP54C, ASP54G, CYS131C, CYS131G, CYS51C, CYS51G, GLN134C, GLN134G, GLU137C, GLU137G, GLU179C, GLU179G, GLY141C, GLY141G, GLY176C, GLY176G, GLY209C, GLY56C, GLY56G, ILE203C, ILE203G, LEU180C, LEU180G, LEU183C, LEU183G, LEU212C, LEU212G, LEU214C, LEU214G, LEU217C, LEU217G, LEU53G, LEU55C, LEU55G, LYS129C, LYS129G, LYS165C, LYS165G, LYS177C, LYS177G, LYS216C, LYS216G, LYS221C, LYS221G, MET142C, MET142G, PHE128C, PHE128G, PHE174C, PHE174G, PHE175C, PHE175G, PRO126C, PRO126G, PRO132C, PRO132G, PRO164C, PRO164G, PRO167C, PRO167G, PRO171C, PRO171G, PRO181C, PRO181G, SER145C, SER145G, SER173C, SER173G, SER210C, SER210G, THR130C, THR130G, TYR169C, TYR169G, TYR178C, TYR178G, VAL133C, VAL133G, VAL166C, VAL166G, VAL218C, VAL218G
• D-E: ARG115E, THR130D
• 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, ASN230E, ASN242E, ASN242F, ASN244E, ASN244F, ASN89E, ASN89F, ASN9E, ASN9F, ASP17E, ASP17F, ASP241E, ASP241F, ASP82E, ASP82F, ASP86E, ASP86F, CYS15E, CYS15F, CYS239E, CYS239F, CYS248E, CYS248F, GLU19E, GLU19F, GLU247E, GLU247F, GLU6E, GLU6F, GLU83E, GLU8E, GLU8F, GLY13E, GLY13F, HIS85E, HIS85F, ILE20E, ILE20F, LEU106E, LEU109E, LEU109F, LEU12E, LEU12F, 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, TYR23E, TYR81E, TYR81F, TYR87E, TYR87F, VAL10E, VAL10F, VAL110E, VAL110F, VAL234E, VAL234F
• 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, ASN230H, ASN242G, ASN242H, ASN244G, ASN244H, ASN89G, ASN89H, ASN9G, ASN9H, ASP17G, ASP17H, ASP241G, ASP241H, ASP82G, ASP82H, ASP86G, ASP86H, CYS15G, CYS15H, CYS239G, CYS239H, CYS248G, CYS248H, GLU19G, GLU19H, GLU247G, GLU247H, GLU6G, GLU6H, GLU83G, GLU83H, GLU8G, GLU8H, GLY13G, GLY13H, HIS85G, HIS85H, ILE20G, ILE20H, 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