2JKV

structure of human phosphogluconate dehydrogenase in complex with nadph at 2.53a

• Total interactions analyzed: 15
• Total true interactions: 8
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 424
  • Norm. En. per Res.: -4.7823
• Hub Node: C(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	-249.1974	-66.1274	-1851.72	-2167.0448	456	54	56	74887	5	135	123
A-F	-18.5787	-18.6844	-33.901	-71.1641	28	2	0	1917	2	14	14
B-E	-23.9406	-5.1218	-31.2988	-60.3612	34	2	0	2071	0	15	14
C-D	-249.7843	-38.2302	-1835.37	-2123.3845	450	74	55	73826	3	137	125
C-E	-2.1628	-3.5212	-27.5002	-33.1842	40	1	0	1570	0	25	21
C-F	-26.0555	-12.2005	-103.59	-141.8459	61	4	1	4180	1	26	26
D-F	0.0	0.0	-0.1828	-0.1828	4	0	0	40	0	0	2
E-F	-228.2652	-67.5329	-1731.9	-2027.6982	424	60	53	70413	5	133	123

Interface residues

• A-B: ALA12A, ALA12B, ALA135A, ALA135B, ALA201A, ALA201B, ALA237A, ALA237B, ALA258A, ALA258B, ALA268A, ALA268B, ALA271A, ALA271B, ALA284A, ALA284B, ALA287A, ALA287B, ALA300A, ALA300B, ALA409A, ALA409B, ALA416A, ALA416B, ALA426A, ALA426B, ALA440A, ALA440B, ALA445A, ALA445B, ALA452A, ALA452B, ALA459A, ALA459B, ALA483A, ALA483B, ALA77A, ALA77B, ARG136A, ARG136B, ARG255A, ARG255B, ARG288A, ARG288B, ARG297A, ARG297B, ARG343A, ARG343B, ARG407A, ARG407B, ARG408A, ARG408B, ARG434A, ARG434B, ARG447A, ARG447B, ASN103A, ASN103B, ASN17A, ASN17B, ASN188A, ASN188B, ASN238A, ASN238B, ASN383A, ASN383B, ASN388A, ASN388B, ASN45A, ASN45B, ASN468A, ASN468B, ASN482A, ASN482B, ASP194A, ASP194B, ASP207A, ASP207B, ASP244A, ASP244B, ASP256A, ASP256B, ASP295A, ASP295B, ASP392A, ASP392B, ASP393A, ASP393B, ASP404A, ASP404B, ASP431A, ASP431B, ASP448A, ASP448B, CYS199A, CYS199B, CYS289A, CYS289B, CYS366A, CYS366B, CYS422A, CYS422B, GLN16A, GLN16B, GLN196A, GLN196B, GLN213A, GLN213B, GLN243A, GLN243B, GLN260A, GLN260B, GLN299A, GLN299B, GLN308A, GLN308B, GLN337A, GLN337B, GLN344A, GLN344B, GLN387A, GLN387B, GLN403A, GLN403B, GLN415A, GLN415B, GLN444A, GLN444B, GLN446A, GLN446B, GLN463A, GLN463B, GLU105A, GLU105B, GLU132A, GLU132B, GLU133A, GLU133B, GLU191A, GLU191B, GLU200A, GLU200B, GLU234A, GLU234B, GLU273A, GLU273B, GLU283A, GLU283B, GLU296A, GLU296B, GLU400A, GLU400B, GLU436A, GLU436B, GLU456A, GLU456B, GLU46A, GLU46B, GLY130A, GLY130B, GLY131A, GLY131B, GLY134A, GLY134B, GLY15A, GLY15B, GLY193A, GLY193B, GLY259A, GLY259B, GLY262A, GLY262B, GLY264A, GLY264B, GLY275A, GLY275B, GLY282A, GLY282B, GLY306A, GLY306B, GLY413A, GLY413B, GLY417A, GLY417B, GLY432A, GLY432B, GLY451A, GLY451B, GLY462A, GLY462B, GLY471A, GLY471B, GLY473A, GLY473B, GLY474A, GLY474B, HIS187A, HIS187B, HIS203A, HIS203B, HIS249A, HIS249B, HIS435A, HIS435B, HIS453A, HIS453B, HIS466A, HIS466B, HIS472A, HIS472B, ILE198A, ILE198B, ILE233A, ILE233B, ILE235A, ILE235B, ILE239A, ILE239B, ILE254A, ILE254B, ILE269A, ILE269B, ILE281A, ILE281B, ILE298A, ILE298B, ILE333A, ILE333B, ILE367A, ILE367B, ILE418A, ILE418B, ILE443A, ILE443B, ILE465A, ILE465B, LEU11A, LEU11B, LEU197A, LEU197B, LEU204A, LEU204B, LEU20A, LEU20B, LEU232A, LEU232B, LEU240A, LEU240B, LEU250A, LEU250B, LEU251A, LEU251B, LEU272A, LEU272B, LEU280A, LEU280B, LEU290A, LEU290B, LEU293A, LEU293B, LEU304A, LEU304B, LEU341A, LEU341B, LEU386A, LEU386B, LEU389A, LEU389B, LEU390A, LEU390B, LEU391A, LEU391B, LEU427A, LEU427B, LEU438A, LEU438B, LEU442A, LEU442B, LEU457A, LEU457B, LEU458A, LEU458B, LYS184A, LYS184B, LYS206A, LYS206B, LYS241A, LYS241B, LYS253A, LYS253B, LYS261A, LYS261B, LYS265A, LYS265B, LYS294A, LYS294B, LYS302A, LYS302B, LYS303A, LYS303B, LYS305A, LYS305B, LYS309A, LYS309B, LYS38A, LYS38B, LYS396A, LYS396B, LYS460A, LYS460B, LYS76A, LYS76B, MET14A, MET14B, MET195A, MET195B, MET205A, MET216A, MET216B, MET340A, MET340B, MET420A, MET420B, MET437A, MET437B, PHE220A, PHE220B, PHE231A, PHE231B, PHE242A, PHE242B, PHE286A, PHE286B, PHE310A, PHE310B, PHE395A, PHE395B, PHE423A, PHE423B, PHE429A, PHE429B, PHE42A, PHE42B, PHE450A, PHE450B, PHE464A, PHE464B, PRO252A, PRO252B, PRO277A, PRO277B, PRO307A, PRO307B, PRO419A, PRO419B, PRO421A, PRO421B, PRO439A, PRO439B, PRO461A, PRO461B, SER129A, SER129B, SER257A, SER257B, SER270A, SER270B, SER291A, SER291B, SER292A, SER292B, SER301A, SER301B, SER397A, SER397B, SER405B, SER411A, SER411B, SER428A, SER428B, SER441A, SER441B, SER477A, SER477B, SER478A, SER478B, SER479A, SER479B, SER480A, SER480B, THR236A, THR236B, THR245A, THR245B, THR263A, THR263B, THR267A, THR267B, THR279A, THR279B, THR412A, THR412B, THR424A, THR424B, THR425A, THR425B, THR454A, THR454B, THR467A, THR467B, THR470A, THR470B, THR475A, THR475B, TRP266A, TRP266B, TRP406A, TRP406B, TRP469A, TRP469B, TYR137A, TYR137B, TYR192A, TYR192B, TYR202A, TYR202B, TYR274A, TYR274B, TYR430A, TYR430B, TYR433A, TYR433B, TYR449A, TYR449B, TYR455A, TYR455B, TYR481A, TYR481B, VAL13A, VAL13B, VAL276A, VAL276B, VAL278A, VAL278B, VAL285A, VAL285B, VAL399A, VAL399B, VAL410A, VAL410B, VAL414A, VAL414B, VAL476A, VAL476B, VAL75A, VAL75B
• A-F: ARG69A, ARG69F, ASP93A, ASP93F, ASP96A, ASP96F, GLU86F, LEU88A, LEU88F, LEU91A, LEU91F, LEU92A, LEU92F, LYS59A, LYS59F, LYS67A, LYS67F, LYS87A, LYS87F, PRO90A, PRO90F, SER57A, SER63A, SER63F, VAL62A, VAL62F, VAL89A, VAL89F
• B-E: ARG69B, ARG69E, ASP93B, ASP93E, ASP96B, ASP96E, GLU60E, GLU86B, GLU86E, LEU58B, LEU58E, LEU65B, LEU88B, LEU88E, LEU91B, LEU91E, LEU92B, LEU92E, LYS59B, LYS59E, LYS64B, LYS67B, LYS67E, LYS87B, LYS87E, PRO90B, PRO90E, SER57E, SER63B, SER63E, VAL62B, VAL62E, VAL89B, VAL89E
• C-D: ALA12C, ALA12D, ALA135C, ALA135D, ALA201C, ALA201D, ALA237C, ALA237D, ALA258C, ALA258D, ALA268C, ALA268D, ALA271C, ALA271D, ALA284C, ALA284D, ALA287C, ALA287D, ALA300C, ALA300D, ALA409C, ALA409D, ALA416C, ALA416D, ALA426C, ALA426D, ALA440C, ALA440D, ALA445C, ALA445D, ALA452C, ALA452D, ALA459C, ALA459D, ALA483C, ALA483D, ALA77C, ALA77D, ARG136C, ARG136D, ARG255C, ARG255D, ARG288C, ARG288D, ARG297C, ARG297D, ARG343C, ARG343D, ARG34C, ARG369D, ARG407C, ARG407D, ARG408C, ARG408D, ARG434C, ARG434D, ARG447C, ARG447D, ASN103C, ASN103D, ASN17C, ASN17D, ASN188C, ASN188D, ASN238C, ASN238D, ASN388C, ASN388D, ASN45C, ASN45D, ASN468C, ASN468D, ASN482C, ASN482D, ASP194C, ASP194D, ASP207C, ASP207D, ASP244C, ASP244D, ASP256C, ASP256D, ASP295C, ASP295D, ASP392C, ASP392D, ASP393C, ASP393D, ASP404C, ASP404D, ASP41C, ASP431C, ASP431D, ASP448C, ASP448D, CYS199C, CYS199D, CYS289C, CYS289D, CYS366D, CYS422C, CYS422D, GLN16C, GLN16D, GLN196C, GLN196D, GLN213C, GLN213D, GLN243C, GLN243D, GLN260C, GLN260D, GLN299C, GLN299D, GLN308C, GLN308D, GLN337C, GLN337D, GLN344C, GLN344D, GLN387C, GLN387D, GLN403C, GLN403D, GLN415C, GLN415D, GLN444C, GLN444D, GLN446C, GLN446D, GLN463C, GLN463D, GLU105C, GLU105D, GLU132C, GLU132D, GLU133C, GLU133D, GLU191C, GLU191D, GLU200C, GLU200D, GLU234C, GLU234D, GLU273C, GLU273D, GLU283C, GLU283D, GLU296C, GLU296D, GLU400C, GLU400D, GLU436C, GLU436D, GLU456C, GLU456D, GLU46C, GLU46D, GLY130C, GLY130D, GLY131C, GLY131D, GLY134C, GLY134D, GLY15C, GLY15D, GLY193C, GLY193D, GLY259C, GLY259D, GLY262C, GLY262D, GLY264C, GLY264D, GLY275C, GLY275D, GLY282C, GLY282D, GLY306C, GLY306D, GLY413C, GLY413D, GLY417C, GLY417D, GLY432C, GLY432D, GLY451C, GLY451D, GLY462C, GLY462D, GLY471C, GLY471D, GLY473C, GLY473D, GLY474C, GLY474D, HIS187C, HIS187D, HIS203C, HIS203D, HIS249C, HIS249D, HIS435C, HIS435D, HIS453C, HIS453D, HIS466C, HIS466D, HIS472C, HIS472D, ILE198C, ILE198D, ILE233C, ILE233D, ILE235C, ILE235D, ILE239C, ILE239D, ILE254C, ILE254D, ILE269C, ILE269D, ILE281C, ILE281D, ILE298C, ILE298D, ILE333C, ILE333D, ILE367C, ILE367D, ILE418C, ILE418D, ILE443C, ILE443D, ILE465C, ILE465D, LEU11C, LEU11D, LEU197C, LEU197D, LEU204C, LEU204D, LEU20C, LEU20D, LEU232C, LEU232D, LEU240C, LEU240D, LEU250C, LEU250D, LEU251C, LEU251D, LEU272C, LEU272D, LEU280C, LEU280D, LEU290C, LEU290D, LEU293C, LEU293D, LEU304C, LEU304D, LEU341C, LEU341D, LEU389C, LEU389D, LEU390C, LEU390D, LEU391C, LEU391D, LEU427C, LEU427D, LEU438C, LEU438D, LEU442C, LEU442D, LEU457C, LEU457D, LEU458C, LEU458D, LYS184C, LYS184D, LYS206C, LYS206D, LYS241C, LYS241D, LYS253C, LYS253D, LYS261C, LYS261D, LYS265C, LYS265D, LYS294C, LYS294D, LYS302C, LYS302D, LYS303C, LYS303D, LYS305C, LYS305D, LYS309C, LYS309D, LYS38C, LYS38D, LYS396C, LYS396D, LYS460C, LYS460D, LYS76C, LYS76D, MET14C, MET14D, MET195C, MET195D, MET216D, MET340C, MET340D, MET420C, MET420D, MET437C, MET437D, PHE220C, PHE220D, PHE231C, PHE231D, PHE242C, PHE242D, PHE286C, PHE286D, PHE310C, PHE310D, PHE395C, PHE395D, PHE423C, PHE423D, PHE429C, PHE429D, PHE42C, PHE42D, PHE450C, PHE450D, PHE464C, PHE464D, PRO252C, PRO252D, PRO277C, PRO277D, PRO307C, PRO307D, PRO419C, PRO419D, PRO421C, PRO421D, PRO439C, PRO439D, PRO461C, PRO461D, SER129C, SER129D, SER257C, SER257D, SER270C, SER270D, SER291C, SER291D, SER292C, SER292D, SER301C, SER301D, SER397C, SER397D, SER411C, SER411D, SER428C, SER428D, SER441C, SER441D, SER477C, SER477D, SER478C, SER478D, SER479C, SER479D, SER480C, SER480D, THR236C, THR236D, THR245D, THR263C, THR263D, THR267C, THR267D, THR279C, THR279D, THR412C, THR412D, THR424C, THR424D, THR425C, THR425D, THR454C, THR454D, THR467C, THR467D, THR470C, THR470D, THR475C, THR475D, TRP266C, TRP266D, TRP406C, TRP406D, TRP469C, TRP469D, TYR137C, TYR137D, TYR192C, TYR192D, TYR202C, TYR202D, TYR274C, TYR274D, TYR430C, TYR430D, TYR433C, TYR433D, TYR449C, TYR449D, TYR455C, TYR455D, TYR481C, TYR481D, VAL13C, VAL13D, VAL276C, VAL276D, VAL278C, VAL278D, VAL285C, VAL285D, VAL399C, VAL399D, VAL410C, VAL410D, VAL414C, VAL414D, VAL476C, VAL476D, VAL75C, VAL75D
• C-E: ARG407E, ARG408E, ASP24C, ASP313E, ASP315E, ASP322E, ASP404E, ASP5C, GLN158C, GLN415E, GLU168C, GLU321E, GLY159C, GLY165C, GLY167C, GLY26C, GLY314E, HIS25C, ILE156C, ILE160C, LYS154C, LYS163C, LYS316E, LYS317E, LYS325E, LYS51C, LYS66C, MET22C, PHE27C, PHE312E, PRO169C, SER318E, SER405E, SER411E, THR155C, THR166C, THR412E, TYR137C, VAL28C, VAL414E
• C-F: ALA162C, ALA409F, ALA416F, ARG136C, ARG363C, ARG369C, ARG407F, ARG408F, ASP229C, ASP313F, ASP315F, ASP322F, ASP378C, ASP404F, CYS170C, CYS366C, GLN308F, GLN311F, GLN415F, GLU133C, GLU168C, GLU234C, GLY134C, GLY138C, GLY165C, GLY167C, GLY210F, GLY314F, GLY364C, GLY365C, GLY374C, GLY413F, LEU209F, LEU360C, LEU373C, LYS163C, LYS225C, LYS309F, LYS316F, LYS317F, LYS375C, PHE231C, PHE310F, PHE312F, PHE319F, PHE372C, SER230C, SER318F, SER370C, SER405F, SER411F, THR166C, THR226C, THR412F, TRP362C, TYR137C, VAL164C, VAL208F, VAL371C, VAL410F, VAL414F
• D-F: GLY473D, HIS472D, LYS309F, THR470D
• E-F: ALA12F, ALA135F, ALA201E, ALA201F, ALA237E, ALA237F, ALA258E, ALA258F, ALA268E, ALA268F, ALA271E, ALA271F, ALA284E, ALA284F, ALA287E, ALA287F, ALA300E, ALA300F, ALA409E, ALA409F, ALA416E, ALA416F, ALA426E, ALA426F, ALA440E, ALA440F, ALA445E, ALA445F, ALA452E, ALA452F, ALA459E, ALA459F, ALA483E, ALA77F, ARG107E, ARG136F, ARG255E, ARG255F, ARG288E, ARG288F, ARG297E, ARG297F, ARG343E, ARG343F, ARG34F, ARG369E, ARG407E, ARG407F, ARG408E, ARG408F, ARG434E, ARG434F, ARG447E, ARG447F, ASN103E, ASN103F, ASN17F, ASN188E, ASN188F, ASN238E, ASN238F, ASN388E, ASN388F, ASN45F, ASN468E, ASN468F, ASN482E, ASP194E, ASP194F, ASP207E, ASP207F, ASP244E, ASP244F, ASP256E, ASP256F, ASP295E, ASP295F, ASP392E, ASP392F, ASP393E, ASP393F, ASP404E, ASP404F, ASP41F, ASP431E, ASP431F, ASP448E, ASP448F, CYS199E, CYS199F, CYS289E, CYS289F, CYS366F, CYS422E, CYS422F, GLN16F, GLN196E, GLN196F, GLN213F, GLN243E, GLN243F, GLN260E, GLN260F, GLN299E, GLN299F, GLN308E, GLN308F, GLN337E, GLN337F, GLN344E, GLN344F, GLN387E, GLN387F, GLN403E, GLN403F, GLN415E, GLN415F, GLN444E, GLN444F, GLN446E, GLN446F, GLN463E, GLN463F, GLU105F, GLU132E, GLU132F, GLU133E, GLU133F, GLU191E, GLU191F, GLU200E, GLU200F, GLU234E, GLU234F, GLU273E, GLU273F, GLU283E, GLU283F, GLU296E, GLU296F, GLU400E, GLU400F, GLU436E, GLU436F, GLU456E, GLU456F, GLU46F, GLY130E, GLY130F, GLY131E, GLY131F, GLY134E, GLY134F, GLY15F, GLY193E, GLY259E, GLY259F, GLY262E, GLY262F, GLY264E, GLY264F, GLY275E, GLY275F, GLY282E, GLY282F, GLY306E, GLY306F, GLY413E, GLY413F, GLY417E, GLY417F, GLY432E, GLY432F, GLY451E, GLY451F, GLY462E, GLY462F, GLY471E, GLY471F, GLY473E, GLY474E, HIS187E, HIS187F, HIS203E, HIS203F, HIS249E, HIS249F, HIS435E, HIS435F, HIS453E, HIS453F, HIS466E, HIS466F, HIS472E, HIS472F, ILE198E, ILE198F, ILE233E, ILE233F, ILE235E, ILE235F, ILE239E, ILE239F, ILE254E, ILE254F, ILE269E, ILE269F, ILE281E, ILE281F, ILE298E, ILE298F, ILE333E, ILE333F, ILE367E, ILE367F, ILE418E, ILE418F, ILE443E, ILE443F, ILE465E, ILE465F, LEU11F, LEU197E, LEU197F, LEU204E, LEU204F, LEU20F, LEU232E, LEU232F, LEU240E, LEU240F, LEU250E, LEU250F, LEU251E, LEU251F, LEU272E, LEU272F, LEU280E, LEU280F, LEU290E, LEU290F, LEU293E, LEU293F, LEU304E, LEU304F, LEU341E, LEU341F, LEU386E, LEU386F, LEU389E, LEU389F, LEU390E, LEU390F, LEU391E, LEU391F, LEU427E, LEU427F, LEU438E, LEU438F, LEU442E, LEU442F, LEU457E, LEU457F, LEU458E, LEU458F, LYS184F, LYS206E, LYS206F, LYS241E, LYS241F, LYS253E, LYS253F, LYS261E, LYS261F, LYS265E, LYS265F, LYS294E, LYS294F, LYS302E, LYS302F, LYS303E, LYS303F, LYS305E, LYS305F, LYS309E, LYS309F, LYS38F, LYS396E, LYS396F, LYS460E, LYS460F, LYS76F, MET14E, MET14F, MET195E, MET195F, MET216E, MET216F, MET340E, MET340F, MET420E, MET420F, MET437E, MET437F, PHE220E, PHE220F, PHE231E, PHE231F, PHE242E, PHE242F, PHE286E, PHE286F, PHE310E, PHE310F, PHE395E, PHE395F, PHE423E, PHE423F, PHE429E, PHE429F, PHE42F, PHE450E, PHE450F, PHE464E, PHE464F, PRO252E, PRO252F, PRO277E, PRO277F, PRO307E, PRO307F, PRO419E, PRO419F, PRO421E, PRO421F, PRO439E, PRO439F, PRO461E, PRO461F, SER129E, SER257E, SER257F, SER270E, SER270F, SER291E, SER291F, SER292E, SER292F, SER301E, SER301F, SER397E, SER397F, SER405E, SER411E, SER411F, SER428E, SER428F, SER441E, SER441F, SER477E, SER478E, SER479E, SER480E, THR236E, THR236F, THR245E, THR245F, THR263F, THR267E, THR267F, THR279E, THR279F, THR412E, THR412F, THR424E, THR424F, THR425E, THR425F, THR454E, THR454F, THR467E, THR467F, THR470E, THR470F, THR475E, TRP266E, TRP266F, TRP406E, TRP406F, TRP469E, TRP469F, TYR137E, TYR137F, TYR192E, TYR192F, TYR202E, TYR202F, TYR274E, TYR274F, TYR430E, TYR430F, TYR433E, TYR433F, TYR449E, TYR449F, TYR455E, TYR455F, TYR481E, VAL13E, VAL13F, VAL276E, VAL276F, VAL278E, VAL278F, VAL285E, VAL285F, VAL399E, VAL399F, VAL410E, VAL410F, VAL414E, VAL414F, VAL476E, VAL75F