3ZWO

crystal structure of adp ribosyl cyclase complexed with reaction intermediate

• Total interactions analyzed: 28
• Total true interactions: 10
• Strongest Interaction:
  • Chains: E-H
  • Int. Res.: 122
  • Norm. En. per Res.: -4.7188
• 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-C	0.0	0.0	-0.0041	-0.0041	2	0	0	2	0	1	1
A-D	-69.1991	-146.4649	-365.095	-580.759	124	13	6	14503	13	49	43
A-E	-37.0575	-29.2645	-226.612	-292.934	103	5	2	10073	2	49	36
B-C	-42.2111	-34.2193	-226.841	-303.2714	100	5	2	9969	2	51	36
B-D	0.0	0.0	-0.1467	-0.1467	5	0	0	40	0	1	0
B-G	-85.8079	-102.1166	-372.921	-560.8456	121	14	6	15011	6	50	44
C-D	-19.3432	-8.501	-26.7984	-54.6426	25	5	0	1402	1	13	13
C-F	-80.8512	-126.2862	-363.286	-570.4234	123	15	6	14573	13	49	44
D-F	0.0	0.0	-1.0839	-1.0839	7	0	0	130	0	1	0
E-H	-88.27	-116.0869	-371.337	-575.6939	122	17	5	14934	8	50	43

Interface residues

• A-C: ARG31C, ASP25A
• A-D: ALA233A, ALA233D, ALA245A, ALA245D, ALA251A, ALA251D, ARG14A, ARG14D, ARG22A, ARG22D, ARG232A, ARG232D, ARG246A, ARG249A, ARG249D, ARG29A, ARG29D, ARG5A, ARG5D, ARG92A, ARG92D, ASN107A, ASN107D, ASN242A, ASN242D, ASN244A, ASN244D, ASN89A, ASN89D, ASN9A, ASN9D, ASP17A, ASP17D, ASP241A, ASP241D, ASP82A, ASP82D, ASP86A, ASP86D, CYS15A, CYS15D, CYS239A, CYS239D, CYS248A, CYS248D, GLU19A, GLU19D, GLU247A, GLU247D, GLU6A, GLU6D, GLU83A, GLU83D, GLU8A, GLU8D, GLY103A, GLY103D, GLY13A, GLY13D, HIS85A, HIS85D, ILE20A, ILE20D, LEU106A, LEU106D, LEU109A, LEU109D, LEU12A, LEU12D, LEU235A, LEU235D, LEU237A, LEU237D, LEU238A, LEU238D, LEU24A, LEU24D, LEU250A, LEU250D, LEU7A, LEU7D, LYS16A, LYS16D, LYS93A, LYS93D, MET105A, MET105D, PHE11A, PHE11D, PHE236A, PHE236D, PRO231A, PRO231D, PRO243A, PRO243D, PRO3A, PRO3D, SER108A, SER108D, SER240A, SER240D, THR21A, THR21D, THR4A, THR4D, THR90A, THR90D, TYR104A, TYR104D, TYR18A, TYR18D, TYR23A, TYR23D, TYR81A, TYR81D, TYR87A, TYR87D, VAL10A, VAL10D, VAL110A, VAL110D, VAL234A, VAL234D, VAL30D
• A-E: ALA135A, ALA135E, ALA220A, ALA220E, ARG136A, ARG136E, ARG170A, ARG170E, ASN163A, ASN163E, ASN182A, ASN182E, ASP127A, ASP127E, ASP172A, ASP172E, ASP213A, ASP213E, ASP54A, ASP54E, CYS131A, CYS131E, CYS51A, CYS51E, GLN134A, GLN134E, GLU137A, GLU137E, GLU179A, GLU179E, GLY141A, GLY141E, GLY176A, GLY176E, GLY56A, HIS222A, HIS222E, ILE1A, ILE203A, ILE203E, LEU180A, LEU180E, LEU183A, LEU183E, LEU212A, LEU212E, LEU214A, LEU214E, LEU217A, LEU217E, LEU53A, LEU53E, LEU55A, LEU55E, LYS129A, LYS129E, LYS165A, LYS165E, LYS177A, LYS177E, LYS216A, LYS216E, LYS219E, LYS221A, LYS221E, MET142A, MET142E, PHE128A, PHE128E, PHE174A, PHE174E, PHE175A, PHE175E, PRO126A, PRO126E, PRO132A, PRO132E, PRO164A, PRO164E, PRO167A, PRO167E, PRO171A, PRO171E, PRO181A, PRO181E, SER145A, SER145E, SER173A, SER173E, SER210A, SER210E, THR130A, THR130E, TYR169A, TYR169E, TYR178A, TYR178E, VAL133A, VAL133E, VAL166A, VAL166E, VAL218A, VAL218E
• B-C: ALA135B, ALA135C, ALA220B, ALA220C, ARG136B, ARG136C, ARG170B, ARG170C, ASN182B, ASN182C, ASP127B, ASP127C, ASP172B, ASP172C, ASP213B, ASP213C, ASP54B, ASP54C, CYS131B, CYS131C, CYS51B, CYS51C, GLN134B, GLN134C, GLU137B, GLU137C, GLU179B, GLU179C, GLY141B, GLY141C, GLY176B, GLY176C, GLY56B, GLY56C, HIS222B, HIS222C, ILE1C, ILE203B, ILE203C, LEU180B, LEU180C, LEU183B, LEU183C, LEU214B, LEU214C, LEU217B, LEU217C, LEU53C, LEU55B, LEU55C, LYS129B, LYS129C, LYS165B, LYS165C, LYS177B, LYS177C, LYS216B, LYS216C, LYS219B, LYS219C, LYS221B, LYS221C, MET142B, MET142C, PHE128B, PHE128C, PHE174B, PHE174C, PHE175B, PHE175C, PRO126B, PRO126C, PRO132B, PRO132C, PRO164B, PRO164C, PRO167B, PRO167C, PRO171B, PRO171C, PRO181B, PRO181C, SER145B, SER145C, SER173B, SER173C, SER210B, SER210C, THR130B, THR130C, TYR169B, TYR169C, TYR178B, TYR178C, VAL133B, VAL133C, VAL166B, VAL166C, VAL218B, VAL218C
• B-D: ARG115B, CYS131D, LYS129D, PRO132D, THR130D
• B-G: ALA233B, ALA233G, ALA245B, ALA245G, ALA251B, ALA251G, ARG14B, ARG14G, ARG22B, ARG22G, ARG232B, ARG232G, ARG246B, ARG246G, ARG249B, ARG249G, ARG29B, ARG29G, ARG5B, ARG5G, ARG92B, ARG92G, ASN107B, ASN107G, ASN230B, ASN242B, ASN242G, ASN244B, ASN244G, ASN89B, ASN89G, ASN9B, ASN9G, ASP17B, ASP17G, ASP241B, ASP241G, ASP82B, ASP82G, ASP86B, ASP86G, CYS15B, CYS15G, CYS239B, CYS239G, CYS248B, CYS248G, CYS34G, GLU19B, GLU19G, GLU247B, GLU247G, GLU6B, GLU6G, GLU8B, GLU8G, GLY13B, GLY13G, HIS85B, HIS85G, ILE20B, ILE20G, LEU106B, LEU106G, LEU109B, LEU109G, LEU12B, LEU12G, LEU235B, LEU235G, LEU237B, LEU237G, LEU238B, LEU238G, LEU24B, LEU24G, LEU250B, LEU250G, LEU7B, LEU7G, LYS16B, LYS16G, LYS93B, LYS93G, MET105B, MET105G, PHE11B, PHE11G, PHE236B, PHE236G, PRO231B, PRO231G, PRO243B, PRO243G, PRO3B, PRO3G, SER108B, SER108G, SER240B, SER240G, THR21B, THR21G, THR4B, THR4G, THR90B, THR90G, TYR104B, TYR104G, TYR18B, TYR18G, TYR23B, TYR81B, TYR81G, TYR87B, TYR87G, VAL10B, VAL10G, VAL110B, VAL110G, VAL234B, VAL234G
• C-D: ALA151C, ARG170D, ASN163D, ASN72C, ASP25C, GLN67C, GLN68C, GLU152C, GLU200D, GLY153C, GLY199D, HIS149C, LEU69C, LYS129D, LYS165D, LYS186C, LYS71C, LYS73C, PRO164D, PRO167D, PRO28C, PRO70C, SER150C, VAL166D, VAL74C
• C-F: ALA233C, ALA233F, ALA245C, ALA245F, ALA251C, ALA251F, ARG14C, ARG14F, ARG22C, ARG22F, ARG232C, ARG232F, ARG246C, ARG249C, ARG249F, ARG29C, ARG29F, ARG5C, ARG5F, ARG92C, ARG92F, ASN107C, ASN107F, ASN242C, ASN242F, ASN244C, ASN244F, ASN89C, ASN89F, ASN9C, ASN9F, ASP17C, ASP17F, ASP241C, ASP241F, ASP33F, ASP82C, ASP82F, ASP86C, ASP86F, CYS15C, CYS15F, CYS239C, CYS239F, CYS248C, CYS248F, CYS34F, GLU19C, GLU19F, GLU247C, GLU247F, GLU6C, GLU6F, GLU83C, GLU83F, GLU8C, GLU8F, GLY13C, GLY13F, HIS85C, HIS85F, ILE20C, ILE20F, LEU106C, LEU106F, LEU109C, LEU109F, LEU12C, LEU12F, LEU235C, LEU235F, LEU237C, LEU237F, LEU238C, LEU238F, LEU24C, LEU24F, LEU250C, LEU250F, LEU7C, LEU7F, LYS16C, LYS16F, LYS93C, LYS93F, MET105C, MET105F, PHE11C, PHE11F, PHE236C, PHE236F, PRO231C, PRO231F, PRO243C, PRO243F, PRO3C, PRO3F, SER108C, SER108F, SER240C, SER240F, THR21C, THR21F, THR4C, THR4F, THR90C, THR90F, TYR104C, TYR104F, TYR18C, TYR18F, TYR23C, TYR23F, TYR81C, TYR81F, TYR87C, TYR87F, VAL10C, VAL10F, VAL110C, VAL110F, VAL234C, VAL234F
• D-F: ASN242D, ASN244D, ILE1F, LYS123F, PRO3F, VAL124F, VAL2F
• E-H: ALA233E, ALA233H, ALA245E, ALA245H, ALA251E, ALA251H, ARG14E, ARG14H, ARG22E, ARG22H, ARG232E, ARG232H, ARG246E, ARG246H, ARG249E, ARG249H, ARG29E, ARG29H, ARG5E, ARG5H, ARG92E, ARG92H, ASN107E, ASN107H, ASN230E, ASN242E, ASN242H, ASN244E, ASN244H, ASN89E, ASN89H, ASN9E, ASN9H, ASP17E, ASP17H, ASP241E, ASP241H, ASP82E, ASP82H, ASP86E, ASP86H, CYS15E, CYS15H, CYS239E, CYS239H, CYS248E, CYS248H, GLU19E, GLU19H, GLU247E, GLU247H, GLU6E, GLU6H, GLU83E, GLU8E, GLU8H, GLY13E, GLY13H, HIS85E, HIS85H, ILE20E, ILE20H, LEU106E, LEU106H, LEU109E, LEU109H, LEU12E, LEU12H, LEU198E, LEU235E, LEU235H, LEU237E, LEU237H, LEU238E, LEU238H, LEU24E, LEU24H, LEU250E, LEU250H, LEU7E, LEU7H, LYS16E, LYS16H, LYS93E, LYS93H, MET105E, MET105H, PHE11E, PHE11H, PHE236E, PHE236H, PRO231E, PRO231H, PRO243E, PRO243H, PRO3E, PRO3H, SER108E, SER108H, SER240E, SER240H, THR21E, THR21H, THR4E, THR4H, THR90E, THR90H, TYR104E, TYR104H, TYR18E, TYR18H, TYR23H, TYR81E, TYR81H, TYR87E, TYR87H, VAL10E, VAL10H, VAL110E, VAL110H, VAL234E, VAL234H