3GZJ

crystal structure of polyneuridine aldehyde esterase complexed with 16-epi-vellosimine

• Total interactions analyzed: 10
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 72
  • Norm. En. per Res.: -3.3403
• 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	-25.7035	-0.2426	-214.558	-240.5041	72	7	4	7312	0	11	14
A-C	-12.0778	15.1938	-121.335	-118.219	63	4	0	4352	2	28	26
A-D	0.0	11.2653	-240.655	-229.3897	90	5	5	10352	1	33	30
C-E	-3.1731	28.9656	-270.019	-244.2265	92	4	5	11106	2	38	32

Interface residues

• A-B: ALA134A, ALA134B, ASN129A, ASN129B, ASP135A, ASP135B, ASP139A, ASP139B, CYS132A, CYS132B, GLN141A, GLN141B, GLN160A, GLN160B, GLU126A, GLU126B, GLU130A, GLU130B, GLU149B, GLY152B, GLY158A, GLY158B, ILE156A, ILE156B, LEU138A, LEU138B, LEU157A, LEU157B, LEU164A, LEU164B, LEU187A, LEU187B, LYS127A, LYS127B, LYS131A, LYS131B, LYS165A, LYS165B, LYS217A, MET136A, MET136B, MET137A, MET137B, MET153A, MET153B, MET155A, MET155B, PHE125A, PHE125B, PHE142A, PHE142B, PHE161A, PHE161B, PHE189A, PHE189B, PRO133A, PRO133B, PRO148B, PRO151B, PRO159A, PRO159B, SER140A, SER140B, SER143A, SER143B, SER154A, SER154B, THR144A, THR144B, TYR128A, TYR128B, TYR145B
• A-C: ALA209C, ALA233A, ALA233C, ARG202A, ARG208A, ARG208C, ASN118A, ASN118C, ASP116A, ASP116C, ASP234A, ASP234C, ASP263C, GLU126A, GLU130A, GLU201A, GLU201C, GLU229A, GLU229C, GLY204A, GLY204C, GLY232A, GLY232C, HIS119A, HIS119C, ILE261C, LYS127A, LYS131A, LYS197A, LYS197C, LYS207C, LYS225A, LYS235C, MET114C, PHE198A, PHE198C, PHE227A, PHE227C, PRO117A, PRO117C, SER105C, SER120A, SER199A, SER199C, SER205C, SER230A, SER230C, SER262C, THR200A, THR200C, TRP226A, TRP226C, TYR123A, TYR123C, TYR203A, TYR203C, VAL106C, VAL206C, VAL228A, VAL228C, VAL231A, VAL231C, VAL236C
• A-D: ALA178A, ALA178D, ALA23A, ALA23D, ALA42A, ALA42D, ALA48A, ALA48D, ARG183A, ARG183D, ARG252A, ARG252D, ARG53A, ARG53D, ARG54A, ARG54D, ASN51A, ASN51D, ASP174A, ASP174D, ASP44A, ASP44D, GLU173A, GLU173D, GLU176A, GLU176D, GLU34A, GLU34D, GLU57A, GLU57D, GLY22A, GLY22D, GLY49A, GLY49D, ILE25A, ILE25D, ILE50A, ILE50D, LEU15A, LEU15D, LEU175A, LEU175D, LEU177A, LEU177D, LEU181A, LEU181D, LEU248A, LEU248D, LEU29A, LEU29D, LEU32A, LEU32D, LEU55A, LEU55D, LYS179A, LYS179D, LYS28A, LYS28D, LYS30A, LYS30D, MET180A, MET180D, PRO184A, PRO184D, PRO251A, PRO251D, PRO31A, PRO31D, PRO52A, PRO52D, SER171A, SER171D, SER35A, SER35D, THR182A, THR182D, THR41A, THR41D, TRP24A, TRP24D, TRP26A, TRP26D, TYR27A, TYR27D, VAL172A, VAL172D, VAL40A, VAL40D, VAL43A, VAL43D
• C-E: ALA178C, ALA178E, ALA23C, ALA23E, ALA42C, ALA42E, ALA47C, ALA48C, ALA48E, ARG183C, ARG183E, ARG53C, ARG53E, ARG54C, ARG54E, ASN51C, ASN51E, ASP174C, ASP174E, ASP44C, ASP44E, ASP56E, CYS20C, CYS20E, GLU173C, GLU173E, GLU176C, GLU176E, GLU34C, GLU34E, GLU57C, GLU57E, GLY22C, GLY22E, GLY49C, GLY49E, ILE25C, ILE25E, ILE50C, ILE50E, LEU15C, LEU15E, LEU175C, LEU175E, LEU177C, LEU177E, LEU181C, LEU181E, LEU21E, LEU248C, LEU248E, LEU29C, LEU29E, LEU32C, LEU32E, LEU55C, LEU55E, LYS179C, LYS179E, LYS28C, LYS28E, LYS30C, LYS30E, MET180C, MET180E, PRO184C, PRO184E, PRO251E, PRO31C, PRO31E, PRO52C, PRO52E, SER171C, SER171E, SER35C, SER35E, THR182C, THR182E, THR41C, THR41E, TRP24C, TRP24E, TRP26C, TRP26E, TYR27C, TYR27E, VAL172C, VAL172E, VAL40C, VAL40E, VAL43C, VAL43E