3N2L

2.1 angstrom resolution crystal structure of an orotate phosphoribosyltransferase (pyre) from vibrio cholerae o1 biovar eltor str. n16961

• Total interactions analyzed: 28
• Total true interactions: 14
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 110
  • Norm. En. per Res.: -6.2281
• 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	-89.7619	-77.1378	-416.705	-583.6047	114	17	13	15843	7	32	29
A-C	-28.0553	56.9301	-402.893	-374.0182	146	13	12	16700	7	58	64
A-D	-2.5051	-34.9949	-45.9113	-83.4113	24	0	0	1354	2	22	20
A-E	0.0	0.0	-0.0096	-0.0096	3	0	0	2	0	1	3
B-C	0.0	-35.8801	-44.6438	-80.5239	22	0	0	1298	2	21	19
B-D	0.0	0.0	-0.2388	-0.2388	10	0	0	62	0	9	20
C-D	-105.1793	-156.1065	-423.8	-685.0858	110	17	14	15798	10	27	27
D-E	-19.4435	5.4763	-89.8304	-103.7976	49	4	0	3369	0	20	33
E-F	-108.3159	-144.8063	-425.933	-679.0551	118	28	13	16238	10	33	28
E-G	-61.0585	49.8465	-434.549	-445.761	150	17	12	17900	8	57	65
E-H	-2.7511	-34.386	-46.121	-83.2581	24	1	0	1341	2	22	20
F-G	-2.8806	-35.2912	-44.269	-82.4408	24	0	0	1313	2	22	20
F-H	0.0	0.0	-0.2142	-0.2142	12	0	0	57	0	11	21
G-H	-80.6827	-100.1563	-413.642	-594.481	111	18	14	15618	9	27	26

Interface residues

• A-B: ALA133B, ALA38A, ALA38B, ALA48A, ALA48B, ALA72A, ALA72B, ALA79A, ALA79B, ALA83A, ALA83B, ALA85A, ALA85B, ALA87A, ALA87B, ARG100A, ARG100B, ARG45A, ARG45B, ARG49A, ARG49B, ARG52A, ARG52B, ASN111B, ASN37B, ASN42A, ASN42B, ASN99A, ASN99B, ASP126B, ASP46A, ASP46B, ASP66B, ASP88A, ASP88B, ASP91A, ASP91B, ASP93A, ASP93B, CYS97A, CYS97B, GLU102A, GLU102B, GLY114A, GLY114B, GLY39A, GLY39B, GLY44A, GLY44B, GLY51A, GLY51B, GLY75A, GLY75B, HIS89A, HIS89B, HIS90A, HIS90B, ILE76A, ILE76B, ILE78A, ILE78B, LEU112A, LEU40A, LEU40B, LEU47A, LEU47B, LEU50A, LEU50B, LEU68A, LEU68B, LEU86A, LEU86B, LYS101A, LYS101B, LYS116A, LYS116B, LYS16A, LYS16B, LYS74A, LYS74B, PHE41A, PHE41B, PHE98A, PHE98B, PRO71A, PRO71B, PRO77A, PRO77B, PRO95A, PRO95B, SER115A, SER115B, THR43A, THR43B, THR80A, THR80B, THR81A, THR81B, THR82A, THR82B, THR94A, THR94B, TYR73A, TYR73B, TYR96A, TYR96B, VAL113A, VAL113B, VAL67A, VAL67B, VAL84A, VAL84B, VAL92A, VAL92B
• A-C: ALA204A, ALA204C, ALA207A, ALA207C, ALA210A, ALA210C, ALA4A, ALA4C, ALA56A, ARG157A, ARG157C, ARG209A, ARG209C, ARG30A, ARG30C, ARG45A, ARG45C, ARG49A, ARG49C, ARG52A, ARG52C, ARG7A, ARG7C, ASN197A, ASN197C, ASN198A, ASN198C, ASP187A, ASP187C, ASP88C, GLN158A, GLN158C, GLN169A, GLN169C, GLN17A, GLN17C, GLN194A, GLN194C, GLN195A, GLN195C, GLN211A, GLN211C, GLN6A, GLU11A, GLU11C, GLU159A, GLU159C, GLU15A, GLU15C, GLU164A, GLU193A, GLU193C, GLU200A, GLU200C, GLU203A, GLU203C, GLU23A, GLU23C, GLU8A, GLU8C, GLY161A, GLY196A, GLY196C, GLY213A, GLY213C, GLY22A, GLY22C, GLY29A, HIS201A, HIS201C, HIS89A, HIS89C, HIS90A, HIS90C, ILE10A, ILE10C, ILE189A, ILE189C, ILE214A, ILE214C, LEU14A, LEU14C, LEU165A, LEU185A, LEU185C, LEU188A, LEU188C, LEU192A, LEU192C, LEU19A, LEU19C, LEU202A, LEU202C, LEU26A, LEU26C, LYS160A, LYS160C, LYS16A, LYS16C, LYS206A, LYS206C, LYS20A, LYS20C, LYS31A, LYS31C, LYS3A, LYS3C, MET2C, PHE12A, PHE12C, PHE21A, PHE21C, PHE24A, PHE24C, PHE35C, PHE53A, PHE53C, PHE9C, PRO33A, PRO33C, SER166A, SER166C, SER184A, SER184C, SER28A, SER32A, SER32C, THR186A, THR186C, THR190A, THR190C, THR199A, THR199C, THR25C, TYR191A, TYR191C, TYR208A, TYR208C, TYR212A, TYR212C, TYR34A, TYR34C, TYR5A, TYR5C, VAL205A, VAL205C
• A-D: ALA55A, ALA56A, ALA56D, ALA85A, ALA85D, ALA87A, ALA87D, ARG52A, ARG52D, ASP60A, ASP88A, ASP88D, ASP91A, ASP91D, HIS89A, HIS89D, HIS90A, HIS90D, LEU86A, LEU86D, VAL59A, VAL59D, VAL92A, VAL92D
• A-E: GLU102E, GLY62A, SER61A
• B-C: ALA56B, ALA56C, ALA85B, ALA85C, ALA87B, ALA87C, ARG52B, ARG52C, ASP88B, ASP88C, ASP91B, ASP91C, HIS89B, HIS89C, HIS90B, HIS90C, LEU86B, LEU86C, VAL59B, VAL59C, VAL92B, VAL92C
• B-D: ARG45B, ARG45D, ARG49D, ARG52B, ARG52D, GLU8B, HIS89B, HIS89D, HIS90B, HIS90D
• C-D: ALA133D, ALA38C, ALA38D, ALA48C, ALA48D, ALA72C, ALA72D, ALA79C, ALA79D, ALA83C, ALA83D, ALA85C, ALA85D, ALA87C, ALA87D, ARG100C, ARG100D, ARG45C, ARG45D, ARG49C, ARG49D, ARG52C, ARG52D, ASN37D, ASN42C, ASN42D, ASN99C, ASN99D, ASP46C, ASP46D, ASP66C, ASP88C, ASP88D, ASP91C, ASP91D, ASP93C, ASP93D, CYS97C, CYS97D, GLY114C, GLY114D, GLY39C, GLY39D, GLY44C, GLY44D, GLY51C, GLY51D, GLY75C, GLY75D, HIS89C, HIS89D, HIS90C, HIS90D, ILE76C, ILE76D, ILE78C, ILE78D, LEU112C, LEU40C, LEU40D, LEU47C, LEU47D, LEU50C, LEU50D, LEU68C, LEU68D, LEU86C, LEU86D, LYS101C, LYS101D, LYS116C, LYS116D, LYS16C, LYS16D, LYS74C, LYS74D, PHE41C, PHE41D, PHE98C, PHE98D, PRO71C, PRO71D, PRO77C, PRO77D, PRO95C, PRO95D, SER115C, SER115D, THR43C, THR43D, THR80C, THR80D, THR81C, THR81D, THR82C, THR82D, THR94C, THR94D, TYR73C, TYR73D, TYR96C, TYR96D, VAL113C, VAL113D, VAL67C, VAL67D, VAL84C, VAL84D, VAL92C, VAL92D
• D-E: ALA143E, ALA146E, ALA149D, ALA178D, ARG120D, ARG120E, ARG135E, ARG173E, ASP147D, ASP147E, ASP174E, ASP60D, ASP66D, CYS177D, CYS177E, GLN142E, GLN158D, GLN169E, GLU118D, GLU139E, GLU164E, GLU170E, GLU172D, GLU172E, GLU64D, GLY119D, GLY150D, GLY176D, GLY176E, GLY62D, ILE134E, ILE141E, ILE180D, ILE63D, LEU148D, LEU148E, LEU165E, LEU58D, LYS145E, MET122D, MET138E, PHE175E, PHE65D, SER181D, SER61D, VAL151D, VAL171E, VAL179D, VAL59D
• E-F: ALA133F, ALA38F, ALA48E, ALA48F, ALA72E, ALA72F, ALA79E, ALA79F, ALA83E, ALA83F, ALA85E, ALA85F, ALA87E, ALA87F, ARG100E, ARG100F, ARG45E, ARG45F, ARG49E, ARG49F, ARG52E, ARG52F, ASN111E, ASN111F, ASN37F, ASN42E, ASN42F, ASN99E, ASN99F, ASP46E, ASP46F, ASP66E, ASP66F, ASP88E, ASP88F, ASP91E, ASP91F, ASP93E, ASP93F, CYS97E, CYS97F, GLU102E, GLU102F, GLY114E, GLY114F, GLY39E, GLY39F, GLY44E, GLY44F, GLY51E, GLY51F, GLY75E, GLY75F, HIS89E, HIS89F, HIS90E, HIS90F, ILE76E, ILE76F, ILE78E, ILE78F, LEU112E, LEU112F, LEU40E, LEU40F, LEU47E, LEU47F, LEU50E, LEU50F, LEU68E, LEU68F, LEU86E, LEU86F, LYS101E, LYS101F, LYS116E, LYS116F, LYS16E, LYS16F, LYS27F, LYS74E, LYS74F, PHE3E, PHE41E, PHE41F, PHE98E, PHE98F, PRO71E, PRO71F, PRO77E, PRO77F, PRO95E, PRO95F, SER115E, SER115F, THR43E, THR43F, THR80E, THR80F, THR81E, THR81F, THR82E, THR82F, THR94E, THR94F, TYR73E, TYR73F, TYR96E, TYR96F, TYR9F, VAL113E, VAL113F, VAL67E, VAL67F, VAL84E, VAL84F, VAL92E, VAL92F
• E-G: ALA167E, ALA204E, ALA204G, ALA207E, ALA207G, ALA210E, ALA210G, ALA4E, ALA4G, ARG157E, ARG157G, ARG209E, ARG209G, ARG30E, ARG30G, ARG45E, ARG45G, ARG49E, ARG49G, ARG52E, ARG52G, ARG7E, ARG7G, ASN197E, ASN197G, ASN198E, ASN198G, ASP156E, ASP156G, ASP187E, ASP187G, GLN158E, GLN158G, GLN169E, GLN169G, GLN17E, GLN194E, GLN194G, GLN195E, GLN195G, GLN211E, GLN211G, GLN6E, GLN6G, GLU11E, GLU11G, GLU159E, GLU159G, GLU15E, GLU15G, GLU164E, GLU170E, GLU193E, GLU193G, GLU200E, GLU200G, GLU203E, GLU203G, GLU23E, GLU23G, GLU8E, GLU8G, GLY161E, GLY161G, GLY163E, GLY196E, GLY196G, GLY213E, GLY213G, GLY22E, GLY22G, GLY29E, HIS201E, HIS201G, HIS89E, HIS89G, HIS90E, HIS90G, ILE10E, ILE10G, ILE168E, ILE189E, ILE189G, ILE214E, ILE214G, LEU14E, LEU14G, LEU165E, LEU185E, LEU185G, LEU188E, LEU188G, LEU192E, LEU192G, LEU19E, LEU19G, LEU202E, LEU202G, LEU26E, LEU26G, LYS160E, LYS160G, LYS16E, LYS16G, LYS206E, LYS206G, LYS20E, LYS20G, LYS31E, LYS31G, LYS3E, LYS3G, PHE12E, PHE12G, PHE21E, PHE21G, PHE24E, PHE24G, PHE35E, PHE35G, PHE53E, PHE53G, PHE9E, PRO33E, PRO33G, SER166E, SER166G, SER184E, SER28E, SER32E, SER32G, THR186E, THR186G, THR190E, THR190G, THR199E, THR199G, THR25G, TYR191E, TYR191G, TYR208E, TYR208G, TYR212E, TYR212G, TYR34E, TYR34G, TYR5E, TYR5G, VAL205E, VAL205G
• E-H: ALA55E, ALA56E, ALA56H, ALA85E, ALA85H, ALA87E, ALA87H, ARG52E, ARG52H, ASP60E, ASP88E, ASP88H, ASP91E, ASP91H, HIS89E, HIS89H, HIS90E, HIS90H, LEU86E, LEU86H, VAL59E, VAL59H, VAL92E, VAL92H
• F-G: ALA55G, ALA56F, ALA56G, ALA85F, ALA85G, ALA87F, ALA87G, ARG52F, ARG52G, ASP60G, ASP88F, ASP88G, ASP91F, ASP91G, HIS89F, HIS89G, HIS90F, HIS90G, LEU86F, LEU86G, VAL59F, VAL59G, VAL92F, VAL92G
• F-H: ARG45F, ARG45H, ARG49F, ARG49H, ARG52F, ARG52H, GLU8F, GLU8H, HIS89F, HIS89H, HIS90F, HIS90H
• G-H: ALA133H, ALA38G, ALA38H, ALA48G, ALA48H, ALA72G, ALA72H, ALA79G, ALA79H, ALA83G, ALA83H, ALA85G, ALA85H, ALA87G, ALA87H, ARG100G, ARG100H, ARG45G, ARG45H, ARG49G, ARG49H, ARG52G, ARG52H, ASN37H, ASN42G, ASN42H, ASN99G, ASN99H, ASP46G, ASP46H, ASP66H, ASP88G, ASP88H, ASP91G, ASP91H, ASP93G, ASP93H, CYS97G, CYS97H, GLU136G, GLY114G, GLY114H, GLY39G, GLY39H, GLY44G, GLY44H, GLY51G, GLY51H, GLY75G, GLY75H, HIS89G, HIS89H, HIS90G, HIS90H, ILE76G, ILE76H, ILE78G, ILE78H, LEU112G, LEU40G, LEU40H, LEU47G, LEU47H, LEU50G, LEU50H, LEU68G, LEU68H, LEU86G, LEU86H, LYS101G, LYS101H, LYS116G, LYS116H, LYS16G, LYS16H, LYS74G, LYS74H, PHE41G, PHE41H, PHE98G, PHE98H, PRO71G, PRO71H, PRO77G, PRO77H, PRO95G, PRO95H, SER115G, SER115H, THR43G, THR43H, THR80G, THR80H, THR81G, THR81H, THR82G, THR82H, THR94G, THR94H, TYR73G, TYR73H, TYR96G, TYR96H, VAL113G, VAL113H, VAL67G, VAL67H, VAL84G, VAL84H, VAL92G, VAL92H