3MGV

cre recombinase-dna transition state

• Total interactions analyzed: 66
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 153
  • Norm. En. per Res.: -4.5609
• Hub Node: A(2)

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	-68.6119	-75.1705	-542.487	-686.2694	176	11	11	21932	11	57	59
A-D	-113.2452	-140.9718	-443.608	-697.825	153	22	8	17551	18	60	64
B-C	-113.0682	-155.6051	-439.267	-707.9403	157	23	8	17588	19	61	65
B-D	0.0	0.0	-2.7967	-2.7967	8	0	0	218	0	0	1
C-D	-94.4082	-87.3617	-542.42	-724.19	172	16	11	22189	13	55	57

Interface residues

• A-B: ALA112B, ALA127B, ALA131B, ALA167A, ALA207A, ALA212A, ALA291A, ALA295A, ALA296A, ALA296B, ALA300A, ALA300B, ALA302A, ALA302B, ALA312A, ALA334B, ALA36A, ALA84B, ARG100A, ARG101A, ARG118B, ARG119B, ARG121B, ARG130B, ARG139A, ARG146A, ARG179A, ARG187A, ARG192A, ARG199A, ARG292A, ARG297A, ARG297B, ARG301A, ARG301B, ARG326B, ARG32A, ARG337B, ARG34A, ARG72B, ASN111B, ASN124B, ASN169A, ASN26A, ASN317A, ASN319A, ASN319B, ASN323B, ASN327B, ASP109B, ASP126B, ASP143A, ASP189A, ASP298A, ASP29A, ASP329B, ASP33A, ASP341B, ASP73B, GLN133B, GLN281B, GLN311A, GLN35A, GLN89B, GLU123B, GLU129B, GLU138A, GLU210A, GLU22A, GLU308A, GLU331B, GLU340B, GLU39A, GLU69B, GLY103A, GLY128B, GLY165A, GLY190A, GLY191A, GLY198A, GLY208A, GLY216A, GLY294A, GLY303A, GLY303B, GLY313A, GLY314A, GLY333B, HIS196A, HIS40A, ILE120B, ILE166A, ILE195A, ILE197A, ILE306A, ILE306B, ILE309A, ILE309B, ILE320B, ILE325B, LEU115B, LEU164A, LEU171A, LEU194A, LEU203A, LEU213A, LEU215A, LEU220A, LEU27A, LEU328B, LEU338B, LEU339B, LEU76B, LEU98A, LYS122B, LYS132B, LYS201A, LYS211A, LYS25A, LYS86B, MET117B, MET193A, MET28A, MET299A, MET299B, MET30A, MET310A, MET322B, MET335B, MET97A, PHE137A, PHE142A, PHE31A, PHE37A, PRO307A, PRO307B, PRO68B, SER102A, SER108B, SER110B, SER114B, SER205A, SER214A, SER305A, SER305B, SER330B, SER38A, THR170A, THR188A, THR200A, THR202A, THR206A, THR218A, THR316A, THR332B, THR41A, THR87B, TRP315A, TRP42A, TYR168A, TYR324B, VAL113B, VAL116B, VAL125B, VAL204A, VAL209A, VAL217A, VAL23A, VAL304A, VAL304B, VAL318A, VAL318B, VAL321A, VAL321B, VAL336B, VAL85B
• A-D: ALA112A, ALA127A, ALA131A, ALA167D, ALA207D, ALA212D, ALA291D, ALA295D, ALA296D, ALA300D, ALA302D, ALA312D, ALA334A, ALA36D, ALA84A, ARG100D, ARG101D, ARG118A, ARG119A, ARG121A, ARG130A, ARG139D, ARG146D, ARG179D, ARG181D, ARG187D, ARG192D, ARG199D, ARG292D, ARG297A, ARG297D, ARG301A, ARG301D, ARG326A, ARG32D, ARG337A, ARG34D, ARG72A, ASN111A, ASN124A, ASN169D, ASN26D, ASN319A, ASN323A, ASN327A, ASP126A, ASP143D, ASP184D, ASP189D, ASP298D, ASP29D, ASP329A, ASP33D, ASP341A, ASP73A, GLN133A, GLN255D, GLN311D, GLN35D, GLN89A, GLU123A, GLU129A, GLU138A, GLU138D, GLU210D, GLU308D, GLU331A, GLU340A, GLU39D, GLU69A, GLY103D, GLY128A, GLY165D, GLY190D, GLY191D, GLY198D, GLY208D, GLY216D, GLY294D, GLY303D, GLY313D, GLY333A, HIS196D, HIS40D, ILE120A, ILE166D, ILE185D, ILE195D, ILE197D, ILE306A, ILE309D, ILE320A, ILE325A, LEU115A, LEU171D, LEU194D, LEU203D, LEU213D, LEU215D, LEU220D, LEU27D, LEU328A, LEU338A, LEU339A, LEU76A, LYS122A, LYS132A, LYS183D, LYS211D, LYS25D, LYS86A, MET117A, MET193D, MET28D, MET299D, MET30D, MET322A, MET335A, MET97D, PHE137D, PHE142D, PHE31D, PHE37D, PRO307D, PRO68A, SER102D, SER114A, SER186D, SER205D, SER214D, SER305D, SER330A, SER38D, THR170D, THR188D, THR200D, THR202D, THR206D, THR218D, THR332A, THR41D, TRP42D, TYR168D, TYR237D, VAL113A, VAL116A, VAL125A, VAL204D, VAL209D, VAL217D, VAL304D, VAL336A, VAL85A
• B-C: ALA112C, ALA127C, ALA131C, ALA167B, ALA207B, ALA212B, ALA291B, ALA295B, ALA296B, ALA300B, ALA302B, ALA312B, ALA334C, ALA36B, ALA84C, ARG100B, ARG101B, ARG118C, ARG119C, ARG121C, ARG130C, ARG139B, ARG146B, ARG179B, ARG181B, ARG187B, ARG192B, ARG199B, ARG292B, ARG297B, ARG297C, ARG301B, ARG301C, ARG326C, ARG32B, ARG337C, ARG34B, ARG61C, ARG72C, ASN111C, ASN124C, ASN169B, ASN235B, ASN26B, ASN319C, ASN323C, ASN327C, ASP126C, ASP143B, ASP184B, ASP189B, ASP298B, ASP29B, ASP329C, ASP33B, ASP341C, ASP70C, ASP73C, GLN133C, GLN311B, GLN35B, GLN89C, GLU123C, GLU129C, GLU138B, GLU138C, GLU210B, GLU308B, GLU331C, GLU340C, GLU39B, GLU69C, GLY103B, GLY128C, GLY165B, GLY190B, GLY191B, GLY198B, GLY208B, GLY216B, GLY294B, GLY303B, GLY313B, GLY333C, HIS196B, HIS40B, ILE120C, ILE166B, ILE185B, ILE195B, ILE197B, ILE306C, ILE309B, ILE320C, ILE325C, LEU115C, LEU171B, LEU194B, LEU203B, LEU213B, LEU215B, LEU220B, LEU27B, LEU328C, LEU338C, LEU339C, LEU76C, LYS122C, LYS132C, LYS183B, LYS211B, LYS25B, LYS86C, MET117C, MET193B, MET28B, MET299B, MET30B, MET322C, MET335C, MET97B, PHE137B, PHE142B, PHE31B, PHE37B, PRO307B, PRO68C, SER102B, SER110C, SER114C, SER186B, SER205B, SER214B, SER305B, SER330C, SER38B, THR170B, THR188B, THR200B, THR206B, THR218B, THR332C, THR41B, THR87C, TRP42B, TYR168B, TYR237B, VAL113C, VAL116C, VAL125C, VAL204B, VAL209B, VAL217B, VAL304B, VAL318C, VAL336C, VAL85C
• B-D: GLU308B, GLU308D, ILE306B, ILE306D, PRO307B, PRO307D, SER305B, SER305D
• C-D: ALA112D, ALA127D, ALA131D, ALA167C, ALA207C, ALA212C, ALA291C, ALA295C, ALA296C, ALA296D, ALA300C, ALA300D, ALA302C, ALA302D, ALA312C, ALA334D, ALA36C, ALA84D, ARG100C, ARG101C, ARG118D, ARG119D, ARG121D, ARG130D, ARG139C, ARG146C, ARG179C, ARG187C, ARG192C, ARG199C, ARG292C, ARG297C, ARG297D, ARG301C, ARG301D, ARG326D, ARG32C, ARG337D, ARG34C, ARG72D, ASN111D, ASN124D, ASN169C, ASN26C, ASN317C, ASN319C, ASN319D, ASN323D, ASN327D, ASP109D, ASP126D, ASP143C, ASP189C, ASP298C, ASP29C, ASP329D, ASP33C, ASP341D, ASP73D, GLN133D, GLN311C, GLN35C, GLN89D, GLU123D, GLU129D, GLU138C, GLU210C, GLU308C, GLU331D, GLU340D, GLU39C, GLU69D, GLY103C, GLY128D, GLY165C, GLY190C, GLY191C, GLY198C, GLY208C, GLY216C, GLY294C, GLY303C, GLY303D, GLY313C, GLY314C, GLY333D, HIS196C, HIS40C, ILE120D, ILE166C, ILE195C, ILE197C, ILE306C, ILE306D, ILE309C, ILE309D, ILE320D, ILE325D, LEU115D, LEU171C, LEU194C, LEU203C, LEU213C, LEU215C, LEU220C, LEU27C, LEU328D, LEU338D, LEU339D, LEU76D, LYS122D, LYS132D, LYS201C, LYS211C, LYS25C, LYS86D, MET117D, MET193C, MET28C, MET299C, MET299D, MET30C, MET310C, MET322D, MET335D, MET97C, PHE137C, PHE142C, PHE31C, PHE37C, PRO307C, PRO307D, PRO68D, SER102C, SER108D, SER110D, SER114D, SER205C, SER214C, SER305C, SER305D, SER330D, SER38C, THR170C, THR188C, THR200C, THR202C, THR206C, THR218C, THR316C, THR332D, THR41C, THR87D, TRP315C, TRP42C, TYR168C, TYR324D, VAL113D, VAL116D, VAL125D, VAL204C, VAL209C, VAL217C, VAL23C, VAL304C, VAL304D, VAL318C, VAL318D, VAL321C, VAL321D, VAL336D, VAL85D