3LF2

nadph bound structure of the short chain oxidoreductase q9hya2 from pseudomonas aeruginosa pao1 containing an atypical catalytic center

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 39
  • Norm. En. per Res.: -5.0586
• 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	-65.2668	21.6701	-431.643	-475.2397	158	13	8	17199	0	22	28
A-C	-44.6209	-52.25	-100.414	-197.2848	39	4	2	3624	4	8	16
A-D	-81.6728	-105.3797	-399.734	-586.7865	139	11	6	15122	7	20	31
B-C	-80.9039	-114.6129	-408.822	-604.3388	141	16	7	15428	8	20	29
B-D	-40.7414	-51.3243	-102.423	-194.4887	39	2	2	3645	5	8	16
C-D	-68.072	21.5319	-413.697	-460.2371	154	17	9	16693	0	20	27

Interface residues

• A-B: ALA139B, ALA164A, ALA164B, ALA174A, ALA174B, ALA178A, ALA178B, ALA219A, ALA219B, ALA235A, ALA235B, ALA236A, ALA236B, ALA238A, ALA238B, ALA248A, ALA248B, ALA265A, ALA265B, ALA31B, ARG171A, ARG171B, ARG183A, ARG183B, ARG220B, ARG228A, ARG228B, ARG237A, ARG237B, ARG263A, ARG263B, ASN168A, ASN168B, ASN185A, ASN185B, ASP256A, ASP256B, ASP5B, GLN151A, GLN151B, GLN223A, GLN223B, GLU176A, GLU176B, GLU193A, GLU193B, GLU234A, GLU234B, GLU30B, GLY165A, GLY165B, GLY181A, GLY181B, GLY190A, GLY190B, GLY227A, GLY227B, GLY230A, GLY230B, GLY252A, GLY252B, GLY259A, GLY259B, GLY260A, GLY260B, HIS254A, HIS254B, HIS264A, HIS264B, ILE187A, ILE187B, ILE189A, ILE189B, ILE224A, ILE224B, ILE233A, ILE233B, ILE239A, ILE239B, ILE255A, ILE255B, LEU147A, LEU147B, LEU169A, LEU169B, LEU188A, LEU188B, LEU191A, LEU191B, LEU226A, LEU226B, LEU229A, LEU229B, LEU240A, LEU240B, LEU242A, LEU242B, LEU246A, LEU246B, LEU261A, LEU261B, LEU27A, LEU27B, LEU6B, LYS167A, LYS167B, LYS180A, LYS180B, LYS231A, LYS231B, PHE175A, PHE175B, PHE177A, PHE177B, PHE241A, PHE241B, PRO179A, PRO179B, PRO225A, PRO225B, PRO245A, PRO245B, PRO3A, PRO3B, SER150A, SER150B, SER172A, SER172B, SER244A, SER244B, SER247A, SER247B, SER253A, SER253B, SER258A, SER258B, SER262A, SER262B, THR250A, THR250B, THR251A, THR251B, TYR249A, TYR249B, TYR4A, TYR4B, VAL166A, VAL166B, VAL170A, VAL170B, VAL182A, VAL182B, VAL184A, VAL184B, VAL192A, VAL192B, VAL257A, VAL257B
• A-C: ALA149A, ALA149C, ALA161A, ALA161C, ALA164A, ALA164C, ALA265A, ALA265C, ARG263A, ARG263C, GLN151A, GLN151C, GLN223A, GLN223C, GLU153A, GLU153C, HIS155A, HIS264A, HIS264C, LEU147A, LEU147C, LEU148A, LEU148C, LEU188A, LEU188C, LEU261A, LEU261C, LYS167A, LYS167C, PRO152A, PRO152C, PRO154A, PRO154C, SER150A, SER150C, SER160A, SER160C, SER262A, SER262C
• A-D: ALA104A, ALA104D, ALA110A, ALA110D, ALA128A, ALA128D, ALA149A, ALA149D, ALA158A, ALA158D, ALA161A, ALA161D, ALA162A, ALA162D, ALA164A, ALA164D, ALA265A, ALA265D, ALA71A, ALA71D, ARG127A, ARG127D, ARG163A, ARG163D, ARG171A, ARG171D, ARG263A, ARG263D, ARG75A, ASN168A, ASN168D, ASN93A, ASP108A, ASP108D, ASP70A, ASP70D, GLN116A, GLN116D, GLN151A, GLN151D, GLU105A, GLU105D, GLU109A, GLU109D, GLU113A, GLU113D, GLU114A, GLU114D, GLU134A, GLU134D, GLU153A, GLU153D, GLU176A, GLU176D, GLY165A, GLY165D, HIS124A, HIS124D, HIS155A, HIS155D, HIS264A, HIS264D, ILE123A, ILE123D, ILE141A, LEU115A, LEU115D, LEU117A, LEU117D, LEU130A, LEU130D, LEU147A, LEU147D, LEU148A, LEU148D, LEU169A, LEU169D, LEU69A, LEU69D, LEU72A, LYS118A, LYS118D, LYS167A, LYS167D, MET156A, MET156D, MET173A, MET173D, PHE103A, PHE103D, PHE119A, PHE119D, PHE120A, PHE120D, PHE129A, PHE175A, PHE175D, PHE177A, PHE177D, PRO125A, PRO125D, PRO131A, PRO131D, PRO152A, PRO152D, PRO154A, PRO154D, SER101A, SER101D, SER112A, SER112D, SER146A, SER146D, SER150A, SER150D, SER160A, SER160D, SER172A, SER172D, THR102A, THR102D, THR106A, THR106D, THR107A, THR107D, THR159A, THR159D, TRP111A, TRP111D, VAL122A, VAL122D, VAL126A, VAL126D, VAL157A, VAL157D, VAL166A, VAL166D, VAL170A, VAL170D
• B-C: ALA104B, ALA104C, ALA110B, ALA110C, ALA128B, ALA128C, ALA149B, ALA149C, ALA158B, ALA158C, ALA161B, ALA161C, ALA162B, ALA162C, ALA164B, ALA164C, ALA265B, ALA265C, ALA71B, ALA71C, ARG127B, ARG127C, ARG163B, ARG163C, ARG171B, ARG171C, ARG263B, ARG263C, ARG75B, ASN168B, ASN168C, ASN93C, ASP108B, ASP108C, ASP70B, ASP70C, GLN116B, GLN116C, GLN151B, GLN151C, GLU105B, GLU105C, GLU109B, GLU109C, GLU113B, GLU113C, GLU114B, GLU114C, GLU134C, GLU153B, GLU153C, GLU176B, GLU176C, GLY165B, GLY165C, HIS124B, HIS124C, HIS155B, HIS155C, HIS264B, HIS264C, ILE123B, ILE123C, ILE141B, ILE141C, LEU115B, LEU115C, LEU117B, LEU117C, LEU130B, LEU130C, LEU147B, LEU147C, LEU148B, LEU148C, LEU169B, LEU169C, LEU69B, LEU69C, LEU72B, LEU72C, LYS118B, LYS118C, LYS167B, LYS167C, MET156B, MET156C, MET173B, MET173C, PHE103B, PHE103C, PHE119B, PHE119C, PHE120B, PHE120C, PHE129B, PHE129C, PHE175B, PHE175C, PHE177B, PHE177C, PRO125B, PRO125C, PRO131B, PRO131C, PRO152B, PRO152C, PRO154B, PRO154C, SER101B, SER101C, SER112B, SER112C, SER146B, SER146C, SER150B, SER150C, SER160B, SER160C, SER172B, SER172C, THR102B, THR102C, THR106B, THR106C, THR107B, THR107C, THR159B, THR159C, TRP111B, TRP111C, VAL122B, VAL122C, VAL126B, VAL126C, VAL157B, VAL157C, VAL166B, VAL166C, VAL170B, VAL170C
• B-D: ALA149B, ALA149D, ALA161B, ALA161D, ALA164B, ALA164D, ALA265B, ALA265D, ARG263B, ARG263D, GLN151B, GLN151D, GLN223B, GLN223D, GLU153B, GLU153D, HIS155B, HIS264B, HIS264D, LEU147B, LEU147D, LEU148B, LEU148D, LEU188B, LEU188D, LEU261B, LEU261D, LYS167B, LYS167D, PRO152B, PRO152D, PRO154B, PRO154D, SER150B, SER150D, SER160B, SER160D, SER262B, SER262D
• C-D: ALA139D, ALA149C, ALA149D, ALA164C, ALA164D, ALA174C, ALA174D, ALA178C, ALA178D, ALA219C, ALA219D, ALA235C, ALA235D, ALA236C, ALA236D, ALA238C, ALA238D, ALA248C, ALA248D, ALA265C, ALA265D, ARG171C, ARG171D, ARG183C, ARG183D, ARG228C, ARG228D, ARG237C, ARG237D, ARG263C, ARG263D, ASN168C, ASN168D, ASN185C, ASN185D, ASP256C, ASP256D, ASP5C, GLN151C, GLN151D, GLN223C, GLN223D, GLU176C, GLU176D, GLU193C, GLU193D, GLU234C, GLU234D, GLY165C, GLY165D, GLY181C, GLY181D, GLY190C, GLY190D, GLY227C, GLY227D, GLY230C, GLY230D, GLY252C, GLY252D, GLY259C, GLY259D, GLY260C, GLY260D, HIS254C, HIS254D, HIS264C, HIS264D, ILE187C, ILE187D, ILE189C, ILE189D, ILE224C, ILE224D, ILE233C, ILE233D, ILE239C, ILE239D, ILE255C, ILE255D, LEU147C, LEU147D, LEU169C, LEU169D, LEU188C, LEU188D, LEU191C, LEU191D, LEU226C, LEU226D, LEU229C, LEU229D, LEU240C, LEU240D, LEU242C, LEU242D, LEU246C, LEU246D, LEU261C, LEU261D, LEU27C, LEU27D, LYS167C, LYS167D, LYS180C, LYS222C, LYS222D, LYS231C, LYS231D, PHE175C, PHE175D, PHE177C, PHE177D, PHE241C, PHE241D, PRO179C, PRO179D, PRO225C, PRO225D, PRO245C, PRO245D, SER150C, SER150D, SER172C, SER172D, SER244C, SER244D, SER247C, SER247D, SER253C, SER253D, SER258C, SER258D, SER262C, SER262D, THR250C, THR250D, THR251C, THR251D, TYR249C, TYR249D, TYR4D, VAL166C, VAL166D, VAL170C, VAL170D, VAL182C, VAL182D, VAL184C, VAL184D, VAL192C, VAL192D, VAL257C, VAL257D