2JLE

novel indazole nnrtis created using molecular template hybridization based on crystallographic overlays

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 258
  • Norm. En. per Res.: -2.9306
• Hub Node: A(1)

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	-99.1926	-19.2962	-637.599	-756.0878	258	82	5	29833	1	49	53

Interface residues

• A-B: ALA129B, ALA158A, ALA288B, ALA360B, ALA371A, ALA408A, ALA437A, ALA502A, ALA508A, ALA534A, ALA538A, ALA98A, ARG143B, ARG172A, ARG277B, ARG284B, ARG356B, ARG461A, ARG463A, ASN136B, ASN137B, ASN255B, ASN265B, ASN363B, ASN418B, ASN460A, ASN494A, ASN545A, ASN54B, ASN57B, ASP121A, ASP17B, ASP256B, ASP364B, ASP498A, ASP86A, CYS280B, GLN161A, GLN182A, GLN23B, GLN258B, GLN269B, GLN330B, GLN332B, GLN334B, GLN367B, GLN373A, GLN394B, GLN407A, GLN464A, GLN500A, GLN507A, GLN85A, GLN91A, GLU138B, GLU169A, GLU28B, GLU291B, GLU29B, GLU370A, GLU378A, GLU396B, GLU399A, GLU399B, GLU404A, GLU404B, GLU413A, GLU432A, GLU438A, GLU53B, GLU89A, GLY141B, GLY155A, GLY262B, GLY285B, GLY333B, GLY335B, GLY384A, GLY436A, GLY462A, GLY504A, GLY51B, GLY541A, GLY543A, GLY544A, GLY93A, GLY99A, HIS361B, HIS539A, HIS96A, ILE132B, ILE135B, ILE142B, ILE159A, ILE178A, ILE180A, ILE257B, ILE274B, ILE31B, ILE329B, ILE375A, ILE380A, ILE382A, ILE393B, ILE411A, ILE434A, ILE495A, ILE505A, ILE506A, ILE50B, ILE542A, ILE94A, LEU100A, LEU168A, LEU187A, LEU264B, LEU26B, LEU279B, LEU282B, LEU283B, LEU289B, LEU368B, LEU391B, LEU422B, LEU425B, LEU503A, LEU533A, LEU92A, LYS101A, LYS11A, LYS126B, LYS13A, LYS154A, LYS166A, LYS20B, LYS22B, LYS259B, LYS263B, LYS275B, LYS281B, LYS287B, LYS30B, LYS32B, LYS331B, LYS366A, LYS366B, LYS374A, LYS385A, LYS395B, LYS424B, LYS431A, LYS49B, LYS540A, MET164A, MET184A, MET357A, PHE130B, PHE160A, PHE346B, PHE389A, PHE416B, PHE440A, PHE87A, PRO133B, PRO140B, PRO14A, PRO157A, PRO19B, PRO25B, PRO321A, PRO387A, PRO392B, PRO412A, PRO420B, PRO421B, PRO433A, PRO52B, PRO537A, PRO55B, PRO95A, PRO97A, PRO9A, SER134B, SER162A, SER163A, SER268B, SER379A, SER499A, THR131B, THR139B, THR165A, THR253B, THR27B, THR286B, THR290B, THR362B, THR369A, THR369B, THR376A, THR377A, THR386A, THR397B, THR400B, THR403A, THR409A, THR419B, THR439A, THR459A, THR497A, THR58B, THR7A, TRP229A, TRP24B, TRP266B, TRP337B, TRP383A, TRP398A, TRP398B, TRP401A, TRP401B, TRP402A, TRP406A, TRP410A, TRP426B, TRP535A, TRP88A, TYR127B, TYR181A, TYR183A, TYR188A, TYR318A, TYR319A, TYR354A, TYR405A, TYR405B, TYR441A, TYR457A, TYR501A, TYR532A, TYR56B, VAL10A, VAL179A, VAL21B, VAL254B, VAL261B, VAL276B, VAL365B, VAL372A, VAL381A, VAL417B, VAL423B, VAL435A, VAL458A, VAL493A, VAL496A, VAL536A, VAL8A, VAL90A