1M3U

crystal structure of ketopantoate hydroxymethyltransferase complexed the product ketopantoate

• Total interactions analyzed: 45
• Total true interactions: 22
• Strongest Interaction:
  • Chains: B-G
  • Int. Res.: 108
  • Norm. En. per Res.: -3.6993
• Hub Node: A(5)

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	-20.8631	-8.8806	-167.607	-197.3507	98	8	4	7860	0	13	14
A-E	-10.7237	-8.9755	-208.502	-228.2011	82	5	4	8294	0	13	13
A-F	-66.5501	17.1605	-335.737	-385.1267	125	20	11	12597	0	29	33
A-H	0.0	0.0	16.2853	16.2853	23	9	0	264	0	0	0
A-J	0.0	0.0	-0.0004	-0.0004	2	0	0	1	0	0	3
B-C	-14.9779	3.4938	-199.813	-211.2972	82	3	4	8047	0	12	13
B-F	0.0	0.0	-0.0004	-0.0004	2	0	0	1	0	0	3
B-G	-85.7496	17.2988	-331.075	-399.5259	108	11	11	11939	0	30	32
C-D	-22.1147	3.1487	-190.138	-209.104	83	7	4	7673	0	13	14
C-G	0.0	0.0	-0.0005	-0.0005	2	0	0	1	0	0	4
C-H	-59.6825	17.1488	-296.079	-338.6127	101	10	11	11476	0	29	33
D-E	-14.5786	2.7105	-174.87	-186.7381	86	3	4	7031	0	13	13
D-H	0.0	0.0	-0.0004	-0.0004	2	0	0	1	0	0	3
D-I	-62.3839	16.4167	-292.73	-338.6972	103	13	11	11378	0	27	33
E-I	0.0	0.0	205.836	205.836	17	19	0	262	0	0	3
E-J	-88.9212	42.7739	-330.125	-376.2723	107	14	11	12226	0	29	32
F-G	-14.9424	1.6494	-166.095	-179.388	81	3	4	6931	0	12	13
F-H	0.0	0.0	-1.0873	-1.0873	6	0	0	9	0	0	1
F-J	-26.4388	3.0198	-216.091	-239.5101	84	4	4	8447	0	13	13
G-H	-18.5374	1.4715	-213.427	-230.4929	85	3	4	8277	0	13	13
H-I	-13.0428	2.1569	-206.538	-217.4238	85	4	4	8214	0	13	13
I-J	-15.4341	2.2687	562.308	549.1426	123	60	4	8679	3	13	12

Interface residues

• A-B: ALA100B, ALA101B, ALA106B, ALA108B, ALA130B, ALA218A, ALA230A, ALA235A, ALA89A, ALA91A, ALA96B, ARG105B, ARG129B, ARG73B, ASN109B, ASN145A, ASN232A, ASN78B, ASN99A, ASN99B, ASP217A, ASP55A, ASP64A, GLN124B, GLN142A, GLN176B, GLN95A, GLN95B, GLU114A, GLU117A, GLU121A, GLU128B, GLU236A, GLU94A, GLU94B, GLU98B, GLY107B, GLY115A, GLY116A, GLY148A, GLY149A, GLY220A, GLY224A, HIS225A, HIS261A, HIS54A, ILE146A, ILE226A, ILE6B, LEU119A, LEU126B, LEU234A, LEU58A, LEU80B, LEU81B, LEU8B, LYS151A, LYS231A, MET104B, MET110B, MET125B, MET88A, PHE147A, PHE219A, PHE233A, PHE87A, PHE97B, PRO132B, PRO141A, PRO227A, PRO3B, PRO59A, PRO77B, PRO86A, PRO93A, PRO93B, SER143A, SER56A, SER7B, THR102B, THR122A, THR127B, THR140A, THR4B, THR57A, THR5B, THR61A, THR92A, TRP118A, TYR150A, TYR90A, VAL103B, VAL111B, VAL131B, VAL133B, VAL144A, VAL60A, VAL62A
• A-E: ALA100A, ALA101A, ALA106A, ALA108A, ALA130A, ALA89E, ALA91E, ALA96A, ARG105A, ARG129A, ARG73A, ASN109A, ASN145E, ASN78A, ASN99A, ASN99E, ASP55E, ASP64E, GLN142E, GLN176A, GLN95A, GLN95E, GLU114E, GLU117E, GLU128A, GLU94A, GLU94E, GLU98A, GLY107A, GLY115E, GLY116E, GLY148E, GLY149E, GLY174A, HIS54E, ILE146E, ILE6A, LEU119E, LEU126A, LEU58E, LEU80A, LEU81A, LEU8A, LYS151E, MET104A, MET110A, MET125A, MET88E, PHE147E, PHE87E, PHE97A, PRO132A, PRO141E, PRO3A, PRO59E, PRO77A, PRO86E, PRO93A, PRO93E, SER143E, SER56E, SER7A, THR102A, THR122E, THR127A, THR140E, THR4A, THR57E, THR5A, THR61E, THR92E, TRP118E, TYR150E, TYR90E, VAL103A, VAL111A, VAL123A, VAL131A, VAL133A, VAL144E, VAL60E, VAL62E
• A-F: ALA20A, ALA235A, ALA235F, ALA242A, ALA243A, ALA243F, ALA30A, ALA30F, ALA63A, ALA63F, ALA70A, ALA70F, ALA71A, ALA71F, ARG18A, ARG241A, ARG241F, ARG245A, ARG73A, ARG73F, ARG74A, ARG74F, ASN232A, ASN232F, ASN39A, ASP217F, ASP239A, ASP239F, ASP26A, ASP26F, ASP35A, ASP35F, ASP55A, ASP55F, ASP64A, ASP64F, GLN52A, GLN52F, GLU236A, GLU236F, GLU252A, GLY220A, GLY220F, GLY223A, GLY223F, GLY224A, GLY224F, GLY238A, GLY238F, GLY37A, GLY48A, GLY48F, GLY53A, GLY53F, GLY75A, GLY75F, HIS216A, HIS216F, HIS54A, HIS54F, HIS68A, HIS68F, ILE221A, ILE221F, ILE226F, ILE240A, ILE240F, ILE65A, ILE65F, LEU234A, LEU234F, LEU32A, LEU32F, LEU38A, LEU47A, LEU47F, LEU8A, LEU8F, LEU9A, LYS17A, LYS31A, LYS31F, MET215A, MET215F, MET248A, MET49A, MET49F, PHE19A, PHE219A, PHE219F, PHE233A, PHE29A, PHE29F, PHE33A, PHE33F, PRO59A, PRO59F, SER28A, SER28F, SER46A, SER46F, THR222A, THR222F, THR237A, THR237F, THR4A, THR50A, THR50F, THR61A, THR61F, TYR12A, TYR25A, TYR25F, TYR27A, TYR27F, TYR67A, TYR67F, VAL214F, VAL40A, VAL51A, VAL51F, VAL60A, VAL60F, VAL72A, VAL72F
• A-H: ALA20A, ARG241A, ARG245A, ASN39A, ASP239A, CYS79A, GLU36A, GLY37A, ILE6A, LEU80A, LEU8A, LEU8H, LEU9A, LYS11A, LYS17A, PHE19A, PHE2H, PRO3A, THR21A, THR4A, THR5A, TYR12A, VAL40A
• A-J: ARG74A, ARG74J
• B-C: ALA100C, ALA101C, ALA106C, ALA108C, ALA130C, ALA89B, ALA91B, ALA96C, ARG105C, ARG129C, ARG73C, ASN109C, ASN145B, ASN78C, ASN99B, ASN99C, ASP55B, ASP64B, GLN142B, GLN176C, GLN95B, GLN95C, GLU114B, GLU117B, GLU128C, GLU94B, GLU94C, GLU98C, GLY107C, GLY115B, GLY116B, GLY148B, GLY149B, GLY174C, HIS54B, ILE146B, ILE6C, LEU119B, LEU126C, LEU58B, LEU80C, LEU81C, LEU8C, LYS151B, MET104C, MET110C, MET125C, MET88B, PHE147B, PHE87B, PHE97C, PRO132C, PRO141B, PRO3C, PRO59B, PRO77C, PRO86B, PRO93B, PRO93C, SER143B, SER56B, SER7C, THR102C, THR122B, THR127C, THR140B, THR4C, THR57B, THR5C, THR61B, THR92B, TRP118B, TYR150B, TYR90B, VAL103C, VAL111C, VAL123C, VAL131C, VAL133C, VAL144B, VAL60B, VAL62B
• B-F: ARG74B, ARG74F
• B-G: ALA235B, ALA235G, ALA242B, ALA243B, ALA243G, ALA30B, ALA30G, ALA63B, ALA70B, ALA70G, ALA71B, ALA71G, ARG241B, ARG241G, ARG245B, ARG73B, ARG73G, ARG74B, ARG74G, ASN232B, ASN232G, ASP217G, ASP239B, ASP239G, ASP26B, ASP26G, ASP35B, ASP35G, ASP55B, ASP55G, ASP64B, ASP64G, GLN52B, GLN52G, GLU236B, GLU236G, GLY220B, GLY220G, GLY223B, GLY223G, GLY224B, GLY224G, GLY238B, GLY238G, GLY48B, GLY48G, GLY53B, GLY53G, GLY75B, GLY75G, HIS216B, HIS216G, HIS225B, HIS54B, HIS54G, HIS68B, HIS68G, ILE221B, ILE221G, ILE226B, ILE240B, ILE240G, ILE65B, ILE65G, LEU234B, LEU234G, LEU32B, LEU32G, LEU47B, LEU47G, LYS31B, LYS31G, MET215B, MET215G, MET49B, MET49G, PHE219B, PHE219G, PHE233B, PHE29B, PHE29G, PHE33B, PHE33G, PRO59B, PRO59G, SER28B, SER28G, THR222B, THR222G, THR237B, THR237G, THR50B, THR50G, THR61B, THR61G, TYR25B, TYR25G, TYR27B, TYR27G, TYR67B, TYR67G, VAL214B, VAL51B, VAL51G, VAL60B, VAL60G, VAL72B, VAL72G
• C-D: ALA100D, ALA101D, ALA106D, ALA108D, ALA130D, ALA89C, ALA91C, ALA96D, ARG105D, ARG129D, ARG73D, ASN109D, ASN145C, ASN78D, ASN99C, ASN99D, ASP55C, ASP64C, GLN142C, GLN176D, GLN95C, GLN95D, GLU114C, GLU117C, GLU121C, GLU128D, GLU94C, GLU94D, GLU98D, GLY107D, GLY115C, GLY116C, GLY148C, GLY149C, HIS54C, ILE146C, ILE6D, LEU119C, LEU126D, LEU58C, LEU80D, LEU81D, LEU85D, LEU8D, LYS151C, MET104D, MET110D, MET125D, MET88C, PHE147C, PHE87C, PHE97D, PRO132D, PRO141C, PRO3D, PRO59C, PRO77D, PRO86C, PRO93C, PRO93D, SER143C, SER56C, SER7D, THR102D, THR122C, THR127D, THR140C, THR4D, THR57C, THR5D, THR61C, THR92C, THR92D, TRP118C, TYR150C, TYR90C, VAL103D, VAL111D, VAL131D, VAL133D, VAL144C, VAL60C, VAL62C
• C-G: ARG74C, ARG74G
• C-H: ALA235C, ALA235H, ALA243C, ALA243H, ALA30C, ALA30H, ALA70C, ALA70H, ALA71C, ALA71H, ARG241C, ARG241H, ARG73C, ARG73H, ARG74C, ARG74H, ASN232C, ASN232H, ASP239C, ASP239H, ASP26C, ASP26H, ASP35C, ASP35H, ASP55C, ASP55H, ASP64C, ASP64H, GLN52C, GLN52H, GLU236C, GLU236H, GLY220C, GLY220H, GLY223C, GLY223H, GLY224C, GLY224H, GLY238C, GLY238H, GLY48C, GLY48H, GLY53C, GLY53H, GLY75C, GLY75H, HIS216C, HIS216H, HIS54C, HIS54H, HIS68C, HIS68H, ILE221C, ILE221H, ILE240C, ILE240H, ILE65C, ILE65H, LEU234C, LEU234H, LEU32C, LEU32H, LEU47C, LEU47H, LYS31C, LYS31H, MET215C, MET215H, MET49C, MET49H, PHE219C, PHE219H, PHE29C, PHE29H, PHE33C, PHE33H, PRO59C, PRO59H, SER28C, SER28H, THR222C, THR222H, THR237C, THR237H, THR50C, THR50H, THR61C, THR61H, TYR25C, TYR25H, TYR27C, TYR27H, TYR67C, TYR67H, VAL214H, VAL51C, VAL51H, VAL60C, VAL60H, VAL72C, VAL72H
• D-E: ALA100E, ALA101E, ALA106E, ALA108E, ALA130E, ALA89D, ALA91D, ALA96E, ARG105E, ARG129E, ARG73E, ASN109E, ASN145D, ASN78E, ASN99D, ASN99E, ASP55D, ASP64D, GLN142D, GLN176E, GLN52D, GLN95D, GLN95E, GLU114D, GLU117D, GLU121D, GLU128E, GLU94D, GLU94E, GLU98E, GLY107E, GLY115D, GLY116D, GLY148D, GLY149D, GLY48D, GLY53D, HIS54D, ILE146D, ILE6E, LEU119D, LEU126E, LEU58D, LEU80E, LEU81E, LEU85E, LEU8E, LYS151D, MET104E, MET110E, MET125E, MET88D, PHE147D, PHE2E, PHE87D, PHE97E, PRO132E, PRO141D, PRO3E, PRO59D, PRO77E, PRO86D, PRO93D, PRO93E, SER143D, SER56D, SER7E, THR102E, THR122D, THR127E, THR140D, THR4E, THR57D, THR5E, THR61D, THR92D, TRP118D, TYR90D, VAL103E, VAL111E, VAL131E, VAL133E, VAL144D, VAL51D, VAL60D, VAL62D
• D-H: ARG74D, ARG74H
• D-I: ALA235D, ALA235I, ALA243D, ALA243I, ALA30D, ALA30I, ALA63I, ALA70D, ALA70I, ALA71D, ALA71I, ARG241D, ARG241I, ARG73D, ARG73I, ARG74D, ARG74I, ASN232D, ASN232I, ASP239D, ASP239I, ASP26D, ASP26I, ASP35D, ASP35I, ASP55D, ASP55I, ASP64D, ASP64I, GLN52D, GLN52I, GLU236D, GLU236I, GLY220D, GLY220I, GLY223D, GLY223I, GLY224D, GLY224I, GLY238D, GLY238I, GLY48D, GLY48I, GLY53D, GLY53I, GLY75D, GLY75I, HIS216D, HIS216I, HIS54D, HIS54I, HIS68D, HIS68I, ILE221D, ILE221I, ILE226I, ILE240D, ILE240I, ILE65D, ILE65I, LEU234D, LEU234I, LEU32D, LEU32I, LEU47D, LEU47I, LYS31D, LYS31I, MET215D, MET215I, MET49D, MET49I, PHE219D, PHE219I, PHE29D, PHE29I, PHE33D, PHE33I, PRO59D, PRO59I, SER28D, SER28I, THR222D, THR222I, THR237D, THR237I, THR50D, THR50I, THR61D, THR61I, TYR25D, TYR25I, TYR27D, TYR27I, TYR67D, TYR67I, VAL214I, VAL51D, VAL51I, VAL60D, VAL60I, VAL72D, VAL72I
• E-I: ALA66I, ALA70I, ALA71I, ARG74E, ARG74I, GLN52E, HIS216E, HIS2I, HIS68I, ILE221E, PHE2E, THR50E, THR69I, TYR27I, TYR67I, VAL51E, VAL72I
• E-J: ALA235E, ALA235J, ALA242E, ALA243E, ALA243J, ALA30E, ALA30J, ALA63J, ALA70E, ALA70J, ALA71E, ALA71J, ARG241E, ARG241J, ARG73E, ARG73J, ARG74E, ARG74J, ASN232E, ASN232J, ASP217E, ASP239E, ASP239J, ASP26E, ASP26J, ASP35E, ASP35J, ASP55E, ASP55J, ASP64E, ASP64J, GLN52E, GLN52J, GLU236E, GLU236J, GLY220E, GLY220J, GLY223E, GLY223J, GLY224E, GLY224J, GLY238E, GLY238J, GLY48E, GLY48J, GLY53E, GLY53J, GLY75E, GLY75J, HIS216E, HIS216J, HIS54E, HIS54J, HIS68E, HIS68J, ILE221E, ILE221J, ILE226E, ILE226J, ILE240E, ILE240J, ILE65E, ILE65J, LEU234E, LEU234J, LEU32E, LEU32J, LEU47E, LEU47J, LYS31E, LYS31J, MET215E, MET215J, MET49E, MET49J, PHE219E, PHE219J, PHE233E, PHE29E, PHE29J, PHE33E, PHE33J, PRO59E, PRO59J, SER28E, SER28J, THR222E, THR222J, THR237E, THR237J, THR50E, THR50J, THR61E, THR61J, TYR25E, TYR25J, TYR27E, TYR27J, TYR67E, TYR67J, VAL214E, VAL51E, VAL51J, VAL60E, VAL60J, VAL72E, VAL72J
• F-G: ALA100F, ALA101F, ALA106F, ALA108F, ALA130F, ALA89G, ALA91G, ALA96F, ARG105F, ARG129F, ARG73F, ASN109F, ASN145G, ASN78F, ASN99F, ASN99G, ASP55G, ASP64G, GLN142G, GLN176F, GLN95F, GLN95G, GLU114G, GLU117G, GLU121G, GLU128F, GLU94F, GLU94G, GLU98F, GLY107F, GLY115G, GLY116G, GLY148G, GLY149G, HIS54G, ILE146G, ILE6F, LEU119G, LEU126F, LEU58G, LEU80F, LEU81F, LEU85F, LEU8F, LYS151G, MET104F, MET110F, MET125F, MET88G, PHE147G, PHE87G, PHE97F, PRO132F, PRO141G, PRO3F, PRO59G, PRO77F, PRO86G, PRO93F, PRO93G, SER143G, SER56G, SER7F, THR102F, THR122G, THR127F, THR140G, THR4F, THR57G, THR5F, THR61G, THR92G, TRP118G, TYR90G, VAL103F, VAL111F, VAL131F, VAL133F, VAL144G, VAL60G, VAL62G
• F-H: GLU236F, GLY224F, HIS225F, LEU8F, LEU8H, PHE2H
• F-J: ALA100J, ALA101J, ALA106J, ALA108J, ALA130J, ALA175J, ALA89F, ALA91F, ALA96J, ARG105J, ARG129J, ARG73J, ASN109J, ASN145F, ASN78J, ASN99F, ASN99J, ASP55F, ASP64F, GLN142F, GLN176J, GLN95F, GLN95J, GLU114F, GLU117F, GLU121F, GLU128J, GLU94F, GLU94J, GLU98J, GLY107J, GLY115F, GLY116F, GLY148F, GLY149F, GLY174J, HIS54F, ILE146F, ILE6J, LEU119F, LEU126J, LEU58F, LEU80J, LEU81J, LEU8J, LYS151F, MET104J, MET110J, MET125J, MET88F, PHE147F, PHE87F, PHE97J, PRO132J, PRO141F, PRO3J, PRO59F, PRO77J, PRO86F, PRO93F, PRO93J, SER143F, SER56F, SER7J, THR102J, THR122F, THR127J, THR140F, THR4J, THR57F, THR5J, THR61F, THR92F, TRP118F, TYR150F, TYR90F, VAL103J, VAL111J, VAL123J, VAL131J, VAL133J, VAL144F, VAL60F, VAL62F
• G-H: ALA100G, ALA101G, ALA106G, ALA108G, ALA130G, ALA175G, ALA89H, ALA91H, ALA96G, ARG105G, ARG129G, ARG73G, ASN109G, ASN145H, ASN78G, ASN99G, ASN99H, ASP55H, ASP64H, CYS79G, GLN142H, GLN176G, GLN95G, GLN95H, GLU114H, GLU117H, GLU121H, GLU128G, GLU94G, GLU94H, GLU98G, GLY107G, GLY115H, GLY116H, GLY148H, GLY149H, GLY174G, HIS54H, ILE146H, ILE6G, LEU119H, LEU126G, LEU58H, LEU80G, LEU81G, LEU8G, LYS151H, MET104G, MET110G, MET125G, MET88H, PHE147H, PHE87H, PHE97G, PRO132G, PRO141H, PRO3G, PRO59H, PRO77G, PRO86H, PRO93G, PRO93H, SER143H, SER56H, SER7G, THR102G, THR122H, THR127G, THR140H, THR4G, THR57H, THR5G, THR61H, THR92H, TRP118H, TYR150H, TYR90H, VAL103G, VAL111G, VAL123G, VAL131G, VAL133G, VAL144H, VAL60H, VAL62H
• H-I: ALA100H, ALA101H, ALA106H, ALA108H, ALA130H, ALA175H, ALA89I, ALA91I, ALA96H, ARG105H, ARG129H, ARG73H, ASN109H, ASN145I, ASN78H, ASN99H, ASN99I, ASP55I, ASP64I, GLN142I, GLN176H, GLN95H, GLN95I, GLU114I, GLU117I, GLU121I, GLU128H, GLU94H, GLU94I, GLU98H, GLY107H, GLY115I, GLY116I, GLY148I, GLY149I, GLY174H, HIS54I, ILE146I, ILE6H, LEU119I, LEU126H, LEU58I, LEU80H, LEU81H, LEU85H, LEU8H, LYS151I, MET104H, MET110H, MET125H, MET88I, PHE147I, PHE87I, PHE97H, PRO132H, PRO141I, PRO3H, PRO59I, PRO77H, PRO86I, PRO93H, PRO93I, SER143I, SER56I, SER7H, THR102H, THR122I, THR127H, THR140I, THR4H, THR57I, THR5H, THR61I, THR92I, TRP118I, TYR150I, TYR90I, VAL103H, VAL111H, VAL123H, VAL131H, VAL133H, VAL144I, VAL60I, VAL62I
• I-J: ALA100I, ALA101I, ALA106I, ALA108I, ALA130I, ALA175I, ALA249J, ALA24J, ALA30J, ALA71J, ALA89J, ALA91J, ALA96I, ARG105I, ARG129I, ARG18J, ARG73I, ARG73J, ASN109I, ASN145J, ASN206J, ASN78I, ASN99I, ASN99J, ASP209J, ASP26J, ASP55J, ASP64J, GLN142J, GLN176I, GLN95I, GLN95J, GLU114J, GLU117J, GLU128I, GLU15J, GLU250J, GLU252J, GLU94I, GLU94J, GLU98I, GLY107I, GLY115J, GLY116J, GLY148J, GLY149J, GLY174I, GLY254J, GLY75J, HIS216J, HIS2I, HIS2J, HIS54J, HIS68J, ILE146J, ILE6I, LEU119J, LEU126I, LEU32J, LEU58J, LEU80I, LEU81I, LEU8I, LYS16J, LYS17J, LYS31I, LYS31J, MET104I, MET110I, MET125I, MET215J, MET41J, MET88J, PHE147J, PHE19J, PHE29J, PHE33J, PHE87J, PHE97I, PRO132I, PRO141J, PRO3I, PRO59J, PRO77I, PRO86J, PRO93I, PRO93J, SER143J, SER253J, SER28J, SER56J, SER7I, THR102I, THR122J, THR127I, THR140J, THR208J, THR23J, THR4I, THR57J, THR5I, THR61J, THR92J, TRP118J, TYR150J, TYR1I, TYR256J, TYR25J, TYR27J, TYR90J, VAL103I, VAL111I, VAL123I, VAL131I, VAL133I, VAL144J, VAL251J, VAL255J, VAL43J, VAL51J, VAL60J, VAL62J, VAL72J