2Q14

crystal structure of phosphohydrolase (bt4208) from bacteroides thetaiotaomicron vpi-5482 at 2.20 a resolution

• Total interactions analyzed: 28
• Total true interactions: 16
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 118
  • Norm. En. per Res.: -3.6346
• Hub Node: B(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	-57.5922	-52.3989	-378.179	-488.1701	172	18	0	16785	8	24	40
A-C	-4.1142	-29.1738	-100.08	-133.3681	78	3	0	4877	4	25	29
A-D	-30.2632	-95.8079	-298.611	-424.6821	125	12	5	11428	7	46	25
B-C	-44.9947	-81.5709	-302.318	-428.8836	118	11	5	11353	5	47	25
B-D	-7.4782	-0.9751	-124.916	-133.3693	70	8	1	4882	0	17	27
B-E	0.0	18.7417	-17.1414	1.6003	19	1	0	476	0	7	9
B-G	0.0	0.0	-68.1768	-68.1768	22	1	1	1845	0	4	6
C-D	-57.031	-52.6313	-368.204	-477.8663	172	10	0	16281	7	24	39
D-E	0.0	0.0	-47.082	-47.082	21	1	1	1260	0	3	4
D-G	0.0	9.5128	-26.49	-16.9772	24	1	0	912	0	10	9
E-F	-60.2171	-34.6722	-385.683	-480.5723	178	14	0	17127	8	24	39
E-G	-11.4346	2.1085	-99.191	-108.5171	72	3	0	4629	5	20	30
E-H	-34.1365	-53.1046	-261.231	-348.4721	118	17	7	10634	2	44	22
F-G	-37.7281	-51.1959	-235.78	-324.704	114	15	6	9960	4	44	20
F-H	0.0	0.0	-25.9179	-25.9179	49	9	0	2361	0	14	23
G-H	-52.9481	-60.23	-384.126	-497.3041	178	16	0	17025	8	24	40

Interface residues

• A-B: ALA253A, ALA253B, ALA256A, ALA256B, ALA291A, ALA291B, ALA51A, ALA51B, ARG168A, ARG168B, ARG169A, ARG169B, ARG28A, ARG28B, ARG313A, ARG313B, ARG34A, ARG34B, ARG37A, ARG37B, ARG406A, ASN279A, ASN279B, ASN286A, ASN286B, ASN297A, ASN297B, ASN312A, ASN312B, ASN314A, ASN314B, ASN9A, ASN9B, ASP10A, ASP10B, ASP170A, ASP170B, ASP284A, ASP284B, ASP285A, ASP285B, ASP287A, ASP287B, GLN220A, GLN282A, GLN282B, GLN33A, GLN33B, GLN40A, GLN40B, GLN52A, GLN52B, GLN57A, GLN57B, GLU178A, GLU178B, GLY14A, GLY14B, GLY175A, GLY175B, GLY309A, GLY309B, GLY50A, GLY50B, HIS258A, HIS258B, HIS29A, HIS29B, HIS53A, HIS53B, ILE16A, ILE16B, ILE18A, ILE18B, ILE281A, ILE281B, ILE288A, ILE288B, ILE311A, ILE311B, ILE315A, ILE315B, ILE38A, ILE38B, ILE7A, ILE7B, ILE8A, ILE8B, LEU257A, LEU257B, LEU283A, LEU283B, LEU292A, LEU292B, LEU308A, LEU308B, LEU31A, LEU31B, LEU35A, LEU35B, LEU60A, LEU60B, LYS293A, LYS293B, LYS39A, LYS39B, LYS6A, PHE13A, PHE15A, PHE15B, PHE172A, PHE172B, PHE252A, PHE252B, PHE280A, PHE280B, PHE56A, PHE56B, PRO101A, PRO101B, PRO11A, PRO11B, PRO255A, PRO255B, PRO30A, PRO30B, PRO49A, PRO49B, SER171A, SER171B, SER254A, SER254B, SER296A, SER296B, SER307A, SER307B, SER45A, SER45B, THR174A, THR174B, THR177A, THR177B, THR290A, THR290B, THR36A, THR36B, THR54A, THR54B, TRP289A, TRP289B, TRP295A, TYR173A, TYR173B, TYR230A, TYR230B, TYR24A, TYR24B, TYR48A, TYR48B, VAL12A, VAL12B, VAL176A, VAL176B, VAL221A, VAL27A, VAL27B, VAL294A, VAL294B, VAL46A, VAL46B, VAL47A, VAL47B
• A-C: ALA184A, ALA184C, ARG185A, ARG185C, ARG5A, ARG5C, ASN17A, ASN17C, ASN9A, ASN9C, ASP10A, ASP10C, ASP191A, GLN72A, GLN72C, GLU200A, GLU200C, GLU4A, GLU4C, GLU68A, GLU68C, GLY14A, GLY14C, GLY182A, GLY182C, GLY203A, GLY203C, GLY77A, ILE16A, ILE16C, ILE186A, ILE186C, ILE187A, ILE187C, ILE199A, ILE199C, ILE204A, ILE204C, ILE207A, ILE207C, ILE7A, ILE7C, ILE8A, ILE8C, LEU190A, LEU190C, LYS188A, LYS188C, LYS202A, LYS202C, LYS374A, LYS374C, LYS6A, LYS6C, LYS76A, LYS76C, PHE13A, PHE13C, PHE15A, PHE15C, PRO11A, PRO11C, PRO2C, SER201A, SER206A, SER206C, SER67A, SER67C, SER75A, SER75C, THR71A, THR71C, TYR205A, TYR205C, TYR64A, TYR64C, VAL12A, VAL12C
• A-D: ALA184A, ALA184D, ALA213A, ALA213D, ALA322A, ALA382D, ALA384A, ALA384D, ARG168A, ARG168D, ARG185A, ARG185D, ARG215A, ARG215D, ARG313D, ASN180A, ASN180D, ASN209A, ASN209D, ASN320A, ASN320D, ASN389A, ASN389D, ASP375D, ASP386A, ASP386D, GLN220A, GLN220D, GLU178A, GLU178D, GLU208A, GLU208D, GLU383D, GLY175A, GLY175D, GLY179A, GLY179D, GLY182A, GLY182D, GLY203A, GLY203D, HIS224A, HIS224D, ILE181A, ILE181D, ILE186A, ILE186D, ILE204A, ILE204D, ILE207A, ILE207D, ILE357A, ILE381A, ILE381D, ILE390A, ILE390D, LEU211A, LEU216A, LEU216D, LEU223A, LEU223D, LEU388A, LEU388D, LEU392A, LEU392D, LEU393A, LEU393D, LYS202A, LYS202D, LYS225A, LYS225D, LYS317A, LYS359A, LYS374D, LYS379D, LYS395A, LYS395D, LYS396A, LYS398A, LYS399A, LYS399D, PHE172D, PHE210A, PHE210D, SER171A, SER171D, SER183A, SER183D, SER201D, SER206A, SER206D, SER321A, SER385A, SER385D, SER391A, SER391D, SER394A, SER394D, THR174A, THR174D, THR177A, THR177D, THR212A, THR212D, THR226D, TRP219A, TRP219D, TYR205A, TYR205D, TYR218A, TYR218D, TYR362A, TYR373A, TYR373D, TYR401A, TYR401D, TYR48A, TYR48D, VAL176A, VAL176D, VAL221A, VAL221D, VAL397A, VAL397D, VAL47D
• B-C: ALA184B, ALA184C, ALA213B, ALA213C, ALA322C, ALA382B, ALA384B, ARG168B, ARG168C, ARG185B, ARG185C, ARG215B, ARG215C, ASN180B, ASN180C, ASN209B, ASN209C, ASN320B, ASN320C, ASN389B, ASN389C, ASP386B, ASP386C, GLN220B, GLN220C, GLU178B, GLU178C, GLU208B, GLU208C, GLU383B, GLY175B, GLY175C, GLY179B, GLY179C, GLY182B, GLY182C, GLY203B, GLY203C, HIS224B, HIS224C, ILE181B, ILE181C, ILE186B, ILE186C, ILE204B, ILE204C, ILE207B, ILE207C, ILE381B, ILE390B, ILE390C, LEU211C, LEU216B, LEU216C, LEU223B, LEU223C, LEU388B, LEU388C, LEU392B, LEU392C, LEU393B, LEU393C, LYS202B, LYS202C, LYS225B, LYS225C, LYS359C, LYS374B, LYS395B, LYS395C, LYS396C, LYS398C, LYS399B, LYS399C, PHE13C, PHE172B, PHE210B, PHE210C, SER171B, SER171C, SER183B, SER183C, SER201B, SER206B, SER206C, SER385B, SER385C, SER391B, SER391C, SER394B, SER394C, THR174B, THR174C, THR177B, THR177C, THR212B, THR212C, THR226B, TRP219B, TRP219C, TYR205B, TYR205C, TYR218B, TYR218C, TYR362C, TYR373B, TYR401B, TYR401C, TYR48B, TYR48C, VAL176B, VAL176C, VAL221B, VAL221C, VAL397B, VAL397C, VAL47B, VAL47C
• B-D: ALA184B, ALA184D, ARG185B, ARG185D, ARG5B, ARG5D, ASN17B, ASN17D, ASN180D, ASN78B, ASN9B, ASN9D, ASP10B, ASP10D, GLN72B, GLN72D, GLU200B, GLU200D, GLU4D, GLU68B, GLU68D, GLY14B, GLY14D, GLY182B, GLY182D, GLY77B, ILE16B, ILE16D, ILE186B, ILE186D, ILE187B, ILE187D, ILE70B, ILE7B, ILE7D, ILE80B, ILE8B, ILE8D, LEU73B, LYS188B, LYS188D, LYS202B, LYS202D, LYS374B, LYS6B, LYS6D, LYS76B, LYS76D, PHE13B, PHE13D, PHE15B, PHE15D, PHE79B, PRO11B, PRO11D, PRO19B, PRO19D, PRO2D, SER183B, SER183D, SER206B, SER206D, SER75B, SER75D, THR71B, THR71D, THR74B, TYR3D, TYR64B, TYR64D
• B-E: ASN128E, ASN132B, ASN132E, ASP82B, ASP82E, GLN134B, GLN134E, GLU130B, GLU130E, GLU86B, GLY133B, GLY133E, GLY21B, LEU135E, LEU22B, LEU22E, LYS129B, SER83B, SER83E
• B-G: ASN78B, ASN78G, GLU84B, GLU84G, GLY77B, GLY77G, ILE80B, ILE80G, LEU73B, LEU73G, LYS148B, LYS148G, LYS76B, LYS76G, PHE79B, PHE79G, PHE81B, PHE81G, SER75B, SER75G, THR74B, THR74G
• C-D: ALA253C, ALA253D, ALA256C, ALA256D, ALA291C, ALA291D, ALA51C, ALA51D, ARG168C, ARG168D, ARG169C, ARG169D, ARG28C, ARG28D, ARG313C, ARG313D, ARG34C, ARG34D, ARG37C, ARG37D, ARG55D, ASN279C, ASN279D, ASN286C, ASN286D, ASN297C, ASN297D, ASN312C, ASN312D, ASN314C, ASN314D, ASN9C, ASN9D, ASP10C, ASP10D, ASP170C, ASP170D, ASP284C, ASP284D, ASP285C, ASP285D, ASP287C, ASP287D, GLN220C, GLN282C, GLN282D, GLN33C, GLN33D, GLN40C, GLN40D, GLN52C, GLN52D, GLN57C, GLN57D, GLU178C, GLU178D, GLY14C, GLY14D, GLY175C, GLY175D, GLY309C, GLY309D, GLY50C, GLY50D, HIS258C, HIS258D, HIS29C, HIS29D, HIS53C, HIS53D, HIS58C, ILE16C, ILE16D, ILE18C, ILE18D, ILE281C, ILE281D, ILE288C, ILE288D, ILE311C, ILE311D, ILE315C, ILE315D, ILE38C, ILE38D, ILE7C, ILE7D, ILE8C, ILE8D, LEU257C, LEU257D, LEU283C, LEU283D, LEU292C, LEU292D, LEU308C, LEU308D, LEU31C, LEU31D, LEU35C, LEU35D, LEU60C, LEU60D, LYS293C, LYS293D, LYS39C, LYS39D, LYS6C, PHE13C, PHE15C, PHE15D, PHE172C, PHE172D, PHE252C, PHE252D, PHE280C, PHE280D, PHE56C, PHE56D, PRO101C, PRO101D, PRO11C, PRO11D, PRO255C, PRO255D, PRO30C, PRO30D, PRO49C, PRO49D, SER171C, SER171D, SER254C, SER254D, SER296C, SER296D, SER307C, SER307D, SER45C, SER45D, THR174C, THR174D, THR177C, THR177D, THR290C, THR290D, THR36C, THR36D, THR54C, THR54D, TRP289C, TRP289D, TRP295C, TYR173C, TYR173D, TYR230C, TYR230D, TYR24C, TYR24D, TYR48C, TYR48D, VAL12C, VAL12D, VAL176C, VAL176D, VAL27C, VAL27D, VAL294C, VAL294D, VAL46C, VAL46D, VAL47C, VAL47D
• D-E: ASN78D, ASN78E, ASP191E, GLY77D, GLY77E, ILE80D, ILE80E, LEU73D, LEU73E, LYS148D, LYS148E, LYS76D, LYS76E, PHE79D, PHE79E, PHE81D, PHE81E, SER75D, SER75E, THR74D, THR74E
• D-G: ARG5D, ARG5G, ASN132D, ASN132G, ASP82D, ASP82G, GLN134D, GLN134G, GLU130D, GLU130G, GLU4D, GLY133G, GLY21D, ILE80G, LYS129D, LYS129G, LYS20D, PHE79G, PHE81D, PHE81G, PRO2D, SER83G, THR74G, TYR3D
• E-F: ALA253E, ALA253F, ALA256E, ALA256F, ALA291E, ALA291F, ALA51E, ALA51F, ARG168E, ARG168F, ARG169E, ARG169F, ARG28E, ARG28F, ARG313E, ARG313F, ARG34E, ARG34F, ARG37E, ARG37F, ARG406E, ARG406F, ARG55E, ARG55F, ASN279E, ASN279F, ASN286E, ASN286F, ASN297E, ASN297F, ASN312E, ASN312F, ASN314E, ASN314F, ASN9E, ASN9F, ASP10E, ASP10F, ASP170E, ASP170F, ASP284E, ASP284F, ASP285E, ASP285F, ASP287E, ASP287F, GLN220E, GLN282E, GLN282F, GLN33E, GLN33F, GLN40E, GLN40F, GLN52E, GLN52F, GLN57E, GLN57F, GLU178E, GLU178F, GLY14E, GLY14F, GLY175E, GLY175F, GLY309E, GLY309F, GLY50E, GLY50F, HIS258E, HIS258F, HIS29E, HIS29F, HIS53E, HIS53F, HIS58E, ILE16E, ILE16F, ILE18E, ILE18F, ILE281E, ILE281F, ILE288E, ILE288F, ILE311E, ILE311F, ILE315E, ILE315F, ILE38E, ILE38F, ILE7E, ILE7F, ILE8E, ILE8F, LEU257E, LEU257F, LEU283E, LEU283F, LEU292E, LEU292F, LEU308E, LEU308F, LEU31E, LEU31F, LEU35E, LEU35F, LEU60E, LEU60F, LYS293E, LYS293F, LYS39E, LYS39F, LYS6E, LYS6F, PHE13E, PHE15E, PHE15F, PHE172E, PHE172F, PHE252E, PHE252F, PHE280E, PHE280F, PHE56E, PHE56F, PRO101E, PRO101F, PRO11E, PRO11F, PRO255E, PRO255F, PRO30E, PRO30F, PRO49E, PRO49F, SER171E, SER171F, SER254E, SER254F, SER296E, SER296F, SER307E, SER307F, SER45E, SER45F, THR174E, THR174F, THR177E, THR177F, THR226E, THR290E, THR290F, THR36E, THR36F, THR54E, THR54F, TRP289E, TRP289F, TRP295E, TYR173E, TYR173F, TYR230E, TYR230F, TYR24E, TYR24F, TYR48E, TYR48F, VAL12E, VAL12F, VAL176E, VAL176F, VAL221E, VAL27E, VAL27F, VAL294E, VAL294F, VAL46E, VAL46F, VAL47E, VAL47F
• E-G: ALA184E, ALA184G, ARG185E, ARG185G, ARG5E, ARG5G, ASN17E, ASN17G, ASN9E, ASN9G, ASP10E, ASP10G, ASP191E, ASP191G, GLN72E, GLN72G, GLU200E, GLU200G, GLU4E, GLU4G, GLU68E, GLU68G, GLY14E, GLY14G, GLY182E, GLY182G, GLY203E, GLY203G, ILE16E, ILE16G, ILE186E, ILE186G, ILE187E, ILE187G, ILE199E, ILE199G, ILE204E, ILE204G, ILE7E, ILE7G, ILE8E, ILE8G, LEU190E, LEU190G, LYS188E, LYS188G, LYS202E, LYS202G, LYS374E, LYS374G, LYS6E, LYS6G, LYS76E, LYS76G, PHE13E, PHE13G, PHE15E, PHE15G, PRO11E, PRO11G, SER206E, SER206G, SER75E, SER75G, THR71E, THR71G, TYR205E, TYR205G, TYR64E, TYR64G, VAL12E, VAL12G
• E-H: ALA184E, ALA213E, ALA213H, ALA382H, ALA384E, ALA384H, ARG168E, ARG168H, ARG185E, ARG185H, ARG215E, ARG215H, ARG313E, ASN180E, ASN180H, ASN209E, ASN209H, ASN320E, ASN320H, ASN389E, ASN389H, ASP386E, ASP386H, GLN220E, GLN220H, GLU178E, GLU178H, GLU208E, GLU208H, GLU383H, GLY175E, GLY175H, GLY179E, GLY179H, GLY182E, GLY182H, GLY203E, GLY203H, HIS224E, HIS224H, ILE181E, ILE181H, ILE186E, ILE186H, ILE204E, ILE204H, ILE207E, ILE207H, ILE357E, ILE381H, ILE390E, ILE390H, LEU211E, LEU216E, LEU216H, LEU223E, LEU388E, LEU388H, LEU392E, LEU392H, LEU393E, LEU393H, LYS188E, LYS202E, LYS202H, LYS225E, LYS225H, LYS359E, LYS374H, LYS395E, LYS395H, LYS396E, LYS398E, LYS398H, LYS399E, LYS399H, PHE172H, PHE210E, PHE210H, SER171E, SER171H, SER183E, SER183H, SER201E, SER201H, SER206E, SER206H, SER385E, SER385H, SER391E, SER391H, SER394E, SER394H, THR174H, THR177E, THR177H, THR212E, THR212H, THR226E, TRP219E, TRP219H, TYR205E, TYR205H, TYR218E, TYR218H, TYR362E, TYR373H, TYR401H, TYR48E, TYR48H, VAL176E, VAL176H, VAL221E, VAL221H, VAL397E, VAL397H, VAL47E, VAL47H
• F-G: ALA184F, ALA213F, ALA213G, ALA322G, ALA382F, ALA384F, ALA384G, ARG168F, ARG185F, ARG185G, ARG215F, ARG215G, ASN180F, ASN180G, ASN209F, ASN209G, ASN320F, ASN320G, ASN389F, ASN389G, ASP386F, ASP386G, GLN220F, GLN220G, GLU178F, GLU178G, GLU208F, GLU208G, GLU383F, GLY175F, GLY175G, GLY179F, GLY179G, GLY182F, GLY182G, GLY203F, GLY203G, HIS224F, HIS224G, ILE181F, ILE181G, ILE186F, ILE186G, ILE204F, ILE204G, ILE207F, ILE207G, ILE357G, ILE381F, ILE390F, ILE390G, LEU211G, LEU216F, LEU216G, LEU223F, LEU223G, LEU388F, LEU388G, LEU392F, LEU392G, LEU393F, LEU393G, LYS202F, LYS202G, LYS225F, LYS225G, LYS359G, LYS374F, LYS379F, LYS395F, LYS395G, LYS396G, LYS398F, LYS398G, LYS399F, LYS399G, PHE172F, PHE210F, PHE210G, SER171F, SER183F, SER201F, SER206F, SER206G, SER385F, SER385G, SER391F, SER391G, SER394F, SER394G, THR174F, THR177F, THR177G, THR212F, THR212G, THR226F, TRP219F, TRP219G, TYR205F, TYR205G, TYR218F, TYR218G, TYR362G, TYR373F, TYR401F, TYR48F, TYR48G, VAL176F, VAL176G, VAL221F, VAL221G, VAL397F, VAL397G, VAL47F
• F-H: ALA184F, ALA184H, ARG185F, ARG185H, ARG5F, ARG5H, ASN17F, ASN17H, ASN180H, ASN9F, ASN9H, GLN72F, GLN72H, GLU200F, GLU200H, GLU68F, GLU68H, GLY14F, GLY14H, GLY182F, GLY182H, GLY203F, ILE16F, ILE16H, ILE186F, ILE186H, ILE187H, ILE7F, ILE7H, LYS188F, LYS188H, LYS202F, LYS202H, LYS6F, LYS76F, LYS76H, PHE13F, PHE13H, PHE15F, PHE15H, SER183H, SER206F, SER75F, SER75H, THR71F, THR71H, TYR24F, TYR64F, TYR64H
• G-H: ALA253G, ALA253H, ALA256G, ALA256H, ALA291G, ALA291H, ALA51G, ALA51H, ARG168G, ARG168H, ARG169G, ARG169H, ARG28G, ARG28H, ARG313G, ARG313H, ARG34G, ARG34H, ARG37G, ARG37H, ARG406H, ASN279G, ASN279H, ASN286G, ASN286H, ASN297G, ASN297H, ASN312G, ASN312H, ASN314G, ASN314H, ASN9G, ASN9H, ASP10G, ASP10H, ASP170G, ASP170H, ASP284G, ASP284H, ASP285G, ASP285H, ASP287G, ASP287H, GLN220G, GLN220H, GLN282G, GLN282H, GLN33G, GLN33H, GLN40G, GLN40H, GLN52G, GLN52H, GLN57G, GLN57H, GLU178G, GLU178H, GLY14G, GLY14H, GLY175G, GLY175H, GLY309G, GLY309H, GLY50G, GLY50H, HIS224H, HIS258G, HIS258H, HIS29G, HIS29H, HIS53G, HIS53H, HIS58G, HIS58H, ILE16G, ILE16H, ILE18G, ILE18H, ILE281G, ILE281H, ILE288G, ILE288H, ILE311G, ILE311H, ILE315G, ILE315H, ILE38G, ILE38H, ILE7G, ILE7H, ILE8G, ILE8H, LEU257G, LEU257H, LEU283G, LEU283H, LEU292G, LEU292H, LEU308G, LEU308H, LEU31G, LEU31H, LEU35G, LEU35H, LEU60G, LEU60H, LYS293G, LYS293H, LYS39G, LYS39H, LYS6H, PHE13G, PHE13H, PHE15G, PHE15H, PHE172G, PHE172H, PHE252G, PHE252H, PHE280G, PHE280H, PHE56G, PHE56H, PRO101G, PRO101H, PRO11G, PRO11H, PRO255G, PRO255H, PRO30G, PRO30H, PRO49G, PRO49H, SER171G, SER171H, SER254G, SER254H, SER296G, SER296H, SER307G, SER307H, SER45G, SER45H, THR174G, THR174H, THR177G, THR177H, THR290G, THR290H, THR36G, THR36H, THR54G, THR54H, TRP289G, TRP289H, TRP295G, TYR173G, TYR173H, TYR230G, TYR230H, TYR24G, TYR24H, TYR48G, TYR48H, VAL12G, VAL12H, VAL176G, VAL176H, VAL221G, VAL221H, VAL27G, VAL27H, VAL294G, VAL294H, VAL46G, VAL46H, VAL47G, VAL47H