3D03

1.9a structure of glycerophoshphodiesterase (gpdq) from enterobacter aerogenes

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-F
  • Int. Res.: 86
  • Norm. En. per Res.: -2.9411
• Hub Node: A(4)

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	-211.6422	-7.3065	109.991	-108.9577	231	58	20	31281	2	59	43
A-D	-2.2793	-24.5445	-57.7207	-84.5445	41	0	3	2207	1	15	14
A-E	-5.474	-33.1532	-51.5571	-90.1843	39	1	3	1991	3	16	13
A-F	-6.8699	-66.1684	-179.9	-252.9383	86	4	2	6908	1	10	12
B-C	0.0	-27.058	-57.544	-84.602	40	0	3	2187	2	15	15
B-D	0.0	0.0	-136.378	-136.378	73	1	2	5571	0	2	4
B-F	-3.5099	-26.3728	-55.9373	-85.8201	40	0	3	2075	1	17	13
C-D	-214.7537	11.4007	69.8035	-133.5495	221	53	20	29616	0	45	31
C-E	0.0	0.0	-129.19	-129.19	72	0	2	5418	0	2	4
C-F	-8.5166	-31.1834	-54.8676	-94.5676	39	1	3	2155	1	15	13
D-E	0.0	-42.1848	-55.984	-98.1688	39	0	3	2164	4	16	15
E-F	-220.407	-7.1351	172.754	-54.7881	227	51	20	30881	2	58	43

Interface residues

• A-B: ALA165A, ALA165B, ALA207A, ALA207B, ALA224A, ALA224B, ALA235A, ALA235B, ALA255A, ALA255B, ALA258A, ALA258B, ARG12A, ARG12B, ARG14B, ARG190A, ARG190B, ARG205A, ARG205B, ARG241A, ARG241B, ARG274A, ARG39A, ARG39B, ARG56A, ARG56B, ASN164A, ASN164B, ASN196A, ASN196B, ASN266A, ASN266B, ASN53A, ASN53B, ASN80A, ASN80B, ASP168A, ASP168B, ASP225A, ASP225B, ASP227A, ASP227B, ASP231A, ASP231B, ASP264A, ASP264B, CYS193A, CYS193B, CYS222A, CYS222B, CYS237A, CYS237B, CYS269A, CYS269B, CYS54A, CYS54B, GLN166A, GLN166B, GLN203A, GLN203B, GLN206A, GLN206B, GLN218A, GLN218B, GLN242A, GLN242B, GLN246A, GLN246B, GLN251A, GLN251B, GLN61B, GLU16A, GLU16B, GLU245A, GLU245B, GLU265A, GLU265B, GLU272A, GLU273A, GLU40A, GLU40B, GLU58B, GLU59A, GLU59B, GLY15B, GLY163A, GLY163B, GLY20A, GLY20B, GLY244A, GLY244B, GLY259A, GLY259B, GLY55A, GLY55B, HIS10A, HIS10B, HIS217A, HIS217B, HIS223A, HIS223B, HIS240A, HIS240B, HIS252A, HIS252B, HIS256A, HIS256B, HIS5A, HIS81A, HIS81B, ILE191A, ILE191B, ILE209A, ILE209B, ILE22A, ILE22B, ILE267A, ILE267B, LEU160A, LEU160B, LEU162A, LEU162B, LEU179A, LEU179B, LEU188A, LEU188B, LEU18A, LEU18B, LEU199A, LEU199B, LEU208A, LEU208B, LEU212A, LEU212B, LEU232A, LEU232B, LEU238A, LEU238B, LEU254A, LEU254B, LEU262A, LEU262B, LEU2A, LEU2B, LYS17A, LYS17B, MET201A, MET201B, MET239A, MET239B, PHE192A, PHE192B, PHE21A, PHE21B, PRO150B, PRO161A, PRO161B, PRO186B, PRO213A, PRO213B, PRO220A, PRO220B, PRO228A, PRO228B, PRO234A, PRO234B, PRO260A, PRO260B, PRO270A, PRO270B, PRO57B, SER127A, SER127B, SER13A, SER13B, SER187B, SER198A, SER198B, SER210A, SER210B, SER233A, SER233B, SER236A, SER236B, SER249A, SER249B, SER253A, SER253B, SER268A, SER268B, THR189A, THR189B, THR200A, THR200B, THR202A, THR202B, THR211A, THR211B, THR226A, THR226B, THR271A, THR271B, TRP247A, TRP247B, TRP261A, TRP261B, TYR19A, TYR19B, TYR204A, TYR204B, TYR221A, TYR221B, TYR229A, TYR229B, TYR230A, TYR230B, TYR250A, TYR250B, TYR257A, TYR257B, TYR263A, TYR263B, TYR60B, VAL182A, VAL219A, VAL219B, VAL243A, VAL243B, VAL248A, VAL248B, VAL62B
• A-D: ALA26D, ALA27D, ALA29D, ALA37D, ARG12A, ARG14A, ARG14D, ARG39D, ASN25D, ASN28D, ASN36D, ASP225A, ASP227A, ASP23A, ASP23D, ASP30D, CYS222A, GLN34D, GLN65D, GLU16A, GLU16D, GLY15A, GLY15D, GLY20A, HIS256D, ILE22A, ILE66D, LEU18A, LEU232A, LEU38D, LYS17A, LYS17D, PHE21A, PRO228A, SER33D, SER69D, TYR19A, TYR229A, TYR230A, VAL31D, VAL32D
• A-E: ALA26A, ALA27A, ALA29A, ALA37A, ARG12E, ARG14A, ARG14E, ARG39A, ARG56E, ASN25A, ASN28A, ASP227E, ASP23A, ASP23E, ASP30A, GLN34A, GLN65A, GLU16E, GLY15A, GLY15E, GLY20E, HIS256A, ILE22E, ILE66A, LEU18E, LEU232E, LEU38A, LYS17A, LYS17E, PHE21E, PRO228E, SER13E, SER33A, SER69A, TYR19E, TYR229E, TYR230E, VAL31A, VAL32A
• A-F: ALA255A, ALA255F, ALA258A, ALA258F, ALA29A, ALA29F, ALA37A, ALA37F, ARG14A, ARG14F, ARG274A, ARG274F, ARG39A, ARG39F, ARG41A, ARG41F, ARG64A, ARG64F, ASN266A, ASN266F, ASN36A, ASN36F, ASN71A, ASN71F, ASP264A, ASP264F, ASP30A, ASP30F, CYS269A, CYS269F, GLN34A, GLN34F, GLN61A, GLN61F, GLN65A, GLN65F, GLU265A, GLU265F, GLU272A, GLU272F, GLU273A, GLU273F, GLY259A, GLY259F, GLY68A, GLY68F, HIS256A, HIS256F, ILE267A, ILE267F, ILE66A, ILE66F, LEU262A, LEU262F, LEU35A, LEU35F, LEU38A, LEU38F, LEU70A, LEU70F, PRO260A, PRO260F, PRO270A, PRO270F, SER268A, SER268F, SER33A, SER33F, SER69A, SER69F, THR271A, THR271F, TRP261A, TRP261F, TYR257A, TYR257F, TYR263A, TYR263F, TYR72A, TYR72F, VAL31A, VAL31F, VAL32A, VAL32F, VAL62A, VAL62F
• B-C: ALA26B, ALA27B, ALA29B, ALA37B, ARG12C, ARG14B, ARG14C, ARG39B, ASN25B, ASN28B, ASN36B, ASP225C, ASP227C, ASP23B, ASP23C, ASP30B, GLN34B, GLN65B, GLU16B, GLU16C, GLY15B, GLY15C, GLY20C, HIS256B, ILE22C, ILE66B, LEU18C, LEU232C, LYS17B, LYS17C, PHE21C, PRO228C, SER33B, SER69B, TYR19C, TYR229C, TYR230C, VAL31B, VAL32B, VAL62B
• B-D: ALA255B, ALA255D, ALA258B, ALA258D, ALA29B, ALA29D, ALA37B, ALA37D, ARG14B, ARG14D, ARG39B, ARG39D, ARG41B, ARG41D, ASN266B, ASN266D, ASN36B, ASN36D, ASN71B, ASN71D, ASP264B, ASP264D, ASP30B, ASP30D, CYS269D, GLN34B, GLN34D, GLN65B, GLN65D, GLU265B, GLU265D, GLY259B, GLY259D, GLY68B, GLY68D, HIS256B, HIS256D, ILE267B, ILE267D, ILE66B, ILE66D, LEU262B, LEU262D, LEU35B, LEU35D, LEU38B, LEU38D, LEU70B, LEU70D, PRO260B, PRO260D, PRO270B, PRO270D, SER268B, SER268D, SER33B, SER33D, SER69B, SER69D, THR271B, THR271D, TRP261B, TRP261D, TYR257B, TYR257D, TYR263B, TYR263D, TYR72B, TYR72D, VAL31B, VAL31D, VAL32B, VAL32D
• B-F: ALA26F, ALA27F, ALA29F, ALA37F, ARG12B, ARG14B, ARG14F, ARG39F, ARG56B, ASN25F, ASN28F, ASP225B, ASP227B, ASP23B, ASP23F, ASP30F, GLN34F, GLN65F, GLU16B, GLY15B, GLY15F, GLY20B, HIS256F, ILE22B, ILE66F, LEU18B, LEU232B, LEU38F, LYS17B, LYS17F, PHE21B, PRO228B, SER13B, SER33F, SER69F, TYR19B, TYR229B, TYR230B, VAL31F, VAL32F
• C-D: ALA165C, ALA165D, ALA207C, ALA207D, ALA224C, ALA224D, ALA235C, ALA235D, ALA255C, ALA255D, ALA258C, ALA258D, ARG12C, ARG12D, ARG190C, ARG190D, ARG205C, ARG205D, ARG241C, ARG241D, ARG39C, ARG39D, ARG56C, ARG56D, ASN164C, ASN164D, ASN196C, ASN196D, ASN266C, ASN266D, ASN53C, ASN53D, ASP168C, ASP168D, ASP225C, ASP225D, ASP227C, ASP227D, ASP231C, ASP231D, ASP264C, ASP264D, CYS193C, CYS193D, CYS222C, CYS222D, CYS237C, CYS269C, CYS269D, CYS54C, CYS54D, GLN166C, GLN166D, GLN203C, GLN203D, GLN206C, GLN206D, GLN218C, GLN218D, GLN242C, GLN242D, GLN246C, GLN246D, GLN251C, GLN251D, GLU16C, GLU16D, GLU245C, GLU245D, GLU265C, GLU265D, GLU40C, GLU40D, GLU59C, GLU59D, GLY163C, GLY163D, GLY20C, GLY20D, GLY244C, GLY244D, GLY259C, GLY259D, GLY55C, GLY55D, HIS10C, HIS10D, HIS217C, HIS217D, HIS223C, HIS223D, HIS240C, HIS240D, HIS252C, HIS252D, HIS256C, HIS256D, HIS5C, HIS5D, HIS81C, HIS81D, ILE191D, ILE209C, ILE209D, ILE22C, ILE22D, ILE267C, ILE267D, LEU160C, LEU160D, LEU162C, LEU162D, LEU179C, LEU179D, LEU188C, LEU188D, LEU18C, LEU18D, LEU199C, LEU199D, LEU208C, LEU208D, LEU212C, LEU212D, LEU232C, LEU232D, LEU238C, LEU238D, LEU254C, LEU254D, LEU262C, LEU262D, LEU2C, LEU2D, LYS17C, LYS17D, MET167C, MET201C, MET201D, MET239C, MET239D, PHE192C, PHE192D, PHE21C, PHE21D, PRO150C, PRO161C, PRO161D, PRO186C, PRO213C, PRO213D, PRO220C, PRO220D, PRO228C, PRO228D, PRO234C, PRO234D, PRO260C, PRO260D, PRO270C, PRO270D, SER127C, SER127D, SER13C, SER13D, SER187C, SER198C, SER198D, SER210C, SER210D, SER233C, SER233D, SER236C, SER236D, SER249C, SER249D, SER253C, SER253D, SER268C, SER268D, THR189C, THR189D, THR200C, THR200D, THR202C, THR202D, THR211C, THR211D, THR226C, THR226D, THR271C, THR271D, TRP247C, TRP247D, TRP261C, TRP261D, TYR19C, TYR19D, TYR204C, TYR204D, TYR221C, TYR221D, TYR229C, TYR229D, TYR230C, TYR230D, TYR250C, TYR250D, TYR257C, TYR257D, TYR263C, TYR263D, VAL182D, VAL219C, VAL219D, VAL243C, VAL243D, VAL248C, VAL248D, VAL52C, VAL52D
• C-E: ALA255C, ALA255E, ALA258C, ALA258E, ALA29C, ALA29E, ALA37C, ALA37E, ARG14C, ARG14E, ARG39C, ARG39E, ARG41C, ARG41E, ASN266C, ASN266E, ASN36C, ASN36E, ASN71C, ASN71E, ASP264C, ASP264E, ASP30C, ASP30E, CYS269E, GLN34C, GLN34E, GLN65C, GLN65E, GLU265E, GLY259C, GLY259E, GLY68C, GLY68E, HIS256C, HIS256E, ILE267C, ILE267E, ILE66C, ILE66E, LEU262C, LEU262E, LEU35C, LEU35E, LEU38C, LEU38E, LEU70C, LEU70E, PRO260C, PRO260E, PRO270C, PRO270E, SER268C, SER268E, SER33C, SER33E, SER69C, SER69E, THR271C, THR271E, TRP261C, TRP261E, TYR257C, TYR257E, TYR263C, TYR263E, TYR72C, TYR72E, VAL31C, VAL31E, VAL32C, VAL32E
• C-F: ALA26C, ALA27C, ALA29C, ALA37C, ARG12F, ARG14C, ARG14F, ARG39C, ARG56F, ASN25C, ASN28C, ASP225F, ASP227F, ASP23C, ASP23F, ASP30C, CYS222F, GLN34C, GLN65C, GLU16C, GLU16F, GLY15C, GLY15F, GLY20F, HIS256C, ILE22F, ILE66C, LEU18F, LEU232F, LYS17C, LYS17F, PHE21F, SER33C, SER69C, TYR19F, TYR229F, TYR230F, VAL31C, VAL32C
• D-E: ALA26E, ALA27E, ALA29E, ALA37E, ARG12D, ARG14D, ARG14E, ARG39E, ASN25E, ASN28E, ASN36E, ASP225D, ASP227D, ASP23D, ASP23E, ASP30E, GLN34E, GLN65E, GLU16D, GLU16E, GLY15D, GLY15E, GLY20D, HIS256E, ILE22D, ILE66E, LEU18D, LEU232D, LYS17D, LYS17E, PHE21D, PRO228D, SER33E, SER69E, TYR19D, TYR229D, TYR230D, VAL31E, VAL32E
• E-F: ALA165E, ALA207E, ALA207F, ALA224E, ALA224F, ALA235E, ALA235F, ALA255E, ALA255F, ALA258E, ALA258F, ARG12E, ARG12F, ARG14E, ARG190E, ARG190F, ARG205E, ARG205F, ARG241E, ARG241F, ARG274F, ARG39E, ARG39F, ARG56E, ARG56F, ASN164E, ASN164F, ASN196E, ASN196F, ASN266E, ASN266F, ASN53E, ASN53F, ASN80E, ASN80F, ASP168E, ASP168F, ASP225E, ASP225F, ASP227E, ASP227F, ASP231E, ASP231F, ASP264E, ASP264F, CYS193E, CYS222E, CYS222F, CYS237E, CYS269E, CYS269F, CYS54E, CYS54F, GLN166E, GLN166F, GLN203E, GLN203F, GLN206E, GLN206F, GLN218E, GLN218F, GLN242E, GLN242F, GLN246E, GLN246F, GLN251E, GLN251F, GLN61E, GLU16E, GLU16F, GLU245E, GLU245F, GLU265E, GLU265F, GLU272F, GLU273F, GLU40E, GLU40F, GLU58E, GLU59E, GLU59F, GLY15E, GLY163E, GLY163F, GLY20E, GLY20F, GLY244E, GLY244F, GLY259E, GLY259F, GLY55E, GLY55F, HIS10E, HIS10F, HIS217E, HIS217F, HIS223E, HIS223F, HIS240E, HIS240F, HIS252E, HIS252F, HIS256E, HIS256F, HIS5F, HIS81E, HIS81F, ILE191E, ILE209E, ILE209F, ILE22E, ILE22F, ILE267E, ILE267F, LEU160E, LEU160F, LEU162E, LEU162F, LEU179E, LEU179F, LEU188E, LEU188F, LEU18E, LEU18F, LEU199E, LEU199F, LEU208E, LEU208F, LEU212E, LEU212F, LEU232E, LEU232F, LEU238E, LEU238F, LEU254E, LEU254F, LEU262E, LEU262F, LEU2E, LEU2F, LYS17E, LYS17F, MET201E, MET201F, MET239E, MET239F, PHE192E, PHE192F, PHE21E, PHE21F, PRO150F, PRO161E, PRO161F, PRO186F, PRO213E, PRO213F, PRO220E, PRO220F, PRO228E, PRO228F, PRO234E, PRO234F, PRO260E, PRO260F, PRO270E, PRO270F, PRO57E, SER127E, SER127F, SER13E, SER13F, SER187F, SER198E, SER198F, SER210E, SER210F, SER233E, SER233F, SER236E, SER236F, SER249E, SER249F, SER253E, SER253F, SER268E, SER268F, THR189E, THR189F, THR200E, THR200F, THR202E, THR202F, THR211E, THR211F, THR226E, THR226F, THR271E, THR271F, TRP247E, TRP247F, TRP261E, TRP261F, TYR19E, TYR19F, TYR204E, TYR204F, TYR221E, TYR221F, TYR229E, TYR229F, TYR230E, TYR230F, TYR250E, TYR250F, TYR257E, TYR257F, TYR263E, TYR263F, TYR60E, VAL182E, VAL219E, VAL219F, VAL243E, VAL243F, VAL248E, VAL248F, VAL62E