3MBH

crystal structure of a putative phosphomethylpyrimidine kinase (bt_4458) from bacteroides thetaiotaomicron vpi-5482 at 2.00 a resolution (orthorhombic form with pyridoxal)

• Total interactions analyzed: 15
• Total true interactions: 13
• Strongest Interaction:
  • Chains: B-E
  • Int. Res.: 182
  • Norm. En. per Res.: -3.0299
• 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-C	-30.2261	-27.3334	-407.18	-464.7395	180	10	10	18403	2	39	46
A-D	-39.0979	-30.9134	-129.752	-199.7633	70	5	1	5075	1	14	13
A-E	0.0	-9.9637	-99.273	-109.2367	62	3	1	4083	1	14	13
A-F	-2.8379	5.4137	-53.8497	-51.2739	54	0	5	2571	0	7	4
B-C	-19.4129	-29.9987	-130.284	-179.6956	71	6	1	5146	1	14	13
B-D	0.0	0.0	-0.0421	-0.0421	4	0	0	24	0	0	3
B-E	-38.9097	-52.0001	-460.528	-551.4378	182	13	9	19891	4	40	51
B-F	-16.1205	-29.0494	-47.8193	-92.9892	48	4	0	1994	2	13	12
C-E	0.0	0.0	-69.681	-69.681	55	1	5	2814	0	6	4
C-F	-11.9634	-13.2511	-92.7457	-117.9602	61	2	1	3976	1	14	12
D-E	-16.0701	-23.4175	-59.1566	-98.6442	53	4	0	2543	2	13	11
D-F	-34.1231	-44.6559	-435.714	-514.493	175	9	9	19173	6	40	48
E-F	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	2	8

Interface residues

• A-C: ALA10A, ALA10C, ALA11A, ALA11C, ALA257A, ALA257C, ALA3A, ALA3C, ALA43A, ALA43C, ALA68A, ALA68C, ARG20A, ARG20C, ARG266A, ARG266C, ASN277A, ASN277C, ASN47A, ASN47C, ASN4A, ASN4C, ASP14A, ASP14C, ASP264A, ASP264C, ASP279A, ASP279C, ASP58A, ASP58C, ASP61A, ASP61C, CYS38A, CYS38C, GLN236A, GLN236C, GLN36A, GLN36C, GLN76A, GLN76C, GLU262A, GLU262C, GLU267A, GLU267C, GLU272A, GLU272C, GLU62A, GLU62C, GLU69A, GLU69C, GLU74A, GLU74C, GLY17A, GLY17C, GLY19A, GLY19C, GLY260A, GLY260C, GLY268A, GLY268C, GLY34A, GLY34C, GLY53A, GLY53C, HIS13A, HIS13C, HIS276A, HIS276C, HIS48A, HIS48C, ILE269A, ILE269C, ILE27A, ILE27C, ILE29A, ILE29C, ILE66A, ILE66C, ILE67A, ILE67C, ILE9A, ILE9C, LEU15A, LEU15C, LEU23A, LEU23C, LEU270A, LEU270C, LEU271A, LEU271C, LEU275A, LEU275C, LEU278A, LEU278C, LEU30A, LEU30C, LEU40A, LEU40C, LEU45A, LEU45C, LEU57A, LEU57C, LEU59A, LEU59C, LEU73A, LEU73C, LYS273A, LYS273C, LYS5A, LYS5C, LYS65A, LYS65C, LYS71A, LYS71C, LYS72A, LYS72C, LYS7A, LYS7C, LYS8A, LYS8C, PHE35A, PHE35C, PHE54A, PHE54C, PHE56A, PHE56C, PHE77A, PHE77C, PRO28A, PRO28C, PRO39A, PRO39C, PRO41A, PRO41C, PRO52A, PRO52C, PRO64A, PRO64C, SER16A, SER16C, SER31A, SER31C, SER32A, SER32C, SER46A, SER46C, SER55A, SER55C, THR24A, THR24C, THR258A, THR42A, THR42C, THR60A, TRP70A, TRP70C, TYR261A, TYR261C, TYR263A, TYR263C, TYR2A, TYR2C, TYR51A, TYR51C, VAL21A, VAL21C, VAL25A, VAL25C, VAL26A, VAL26C, VAL274A, VAL274C, VAL37A, VAL37C, VAL44A, VAL44C, VAL6A, VAL6C, VAL75A, VAL75C
• A-D: ALA257D, ALA285A, ALA285D, ARG202A, ARG206A, ARG246A, ARG246D, ARG256D, ASN201A, ASN205A, ASN265D, ASN277D, ASP238A, ASP245A, ASP245D, ASP279A, ASP279D, GLN179A, GLN203A, GLN236A, GLN249A, GLN249D, GLN253D, GLN283A, GLN283D, GLU191D, GLU262D, GLU288A, GLY204A, GLY232A, GLY237A, GLY260D, HIS193D, HIS276D, ILE255D, ILE282A, ILE282D, ILE290A, LEU234A, LEU240A, LEU244A, LEU252D, LEU270D, LEU275D, LEU278D, LEU289A, LYS194D, LYS209A, LYS273D, PHE259D, PRO192D, PRO213D, PRO241A, PRO281A, PRO281D, SER233A, SER239A, SER286A, SER286D, THR258D, TRP208A, TYR207A, TYR214D, TYR219D, TYR261D, TYR263D, TYR287A, VAL180A, VAL210A, VAL274D
• A-E: ALA257A, ALA285E, ARG202E, ARG206E, ARG246E, ARG256A, ASN201E, ASN205E, ASN265A, ASN277A, ASP190A, ASP238E, ASP245E, ASP279A, ASP279E, GLN179E, GLN203E, GLN236E, GLN249A, GLN253A, GLN283A, GLN283E, GLU191A, GLU262A, GLU288E, GLY204E, GLY232E, GLY237E, GLY260A, HIS193A, HIS276A, ILE255A, ILE282A, ILE282E, ILE290E, LEU234E, LEU240E, LEU244E, LEU252A, LEU270A, LEU278A, LYS194A, LYS273A, PHE259A, PRO192A, PRO213A, PRO241E, PRO281A, PRO281E, SER233E, SER239E, SER286E, THR258A, TRP208E, TYR214A, TYR219A, TYR261A, TYR263A, TYR287E, VAL180E, VAL210E, VAL274A
• A-F: ALA3A, ALA3F, ALA79A, ALA79F, ASN4A, ASN4F, ASP105A, ASP105F, ASP140A, ASP140F, ASP238A, ASP238F, ASP279A, ASP279F, ASP78A, ASP78F, GLN103A, GLN103F, GLN179A, GLN179F, GLN236A, GLN236F, GLY232A, GLY232F, GLY237A, GLY237F, ILE108A, ILE108F, LEU107A, LEU107F, LEU234A, LEU234F, LYS5A, LYS5F, LYS7A, LYS7F, LYS8A, PHE35A, PHE35F, PRO104A, PRO104F, PRO281A, SER106A, SER106F, SER233A, SER233F, THR231A, THR231F, TYR2A, TYR2F, VAL141A, VAL141F, VAL6A, VAL6F
• B-C: ALA257B, ALA285B, ALA285C, ARG202C, ARG206C, ARG246B, ARG246C, ARG256B, ASN201C, ASN205C, ASN265B, ASN277B, ASP190B, ASP238C, ASP245B, ASP245C, ASP279B, ASP279C, GLN179C, GLN203C, GLN236C, GLN249B, GLN249C, GLN253B, GLN283B, GLN283C, GLU191B, GLU262B, GLU288C, GLY204C, GLY237C, GLY260B, HIS193B, HIS218B, HIS276B, ILE255B, ILE282B, ILE282C, ILE290C, LEU234C, LEU240C, LEU244C, LEU252B, LEU270B, LEU275B, LEU278B, LEU289C, LYS194B, LYS209C, LYS273B, PHE259B, PRO192B, PRO213B, PRO241C, PRO281B, PRO281C, SER233C, SER239C, SER286B, SER286C, THR258B, TRP208C, TYR207C, TYR214B, TYR219B, TYR261B, TYR263B, TYR287C, VAL180C, VAL210C, VAL274B
• B-D: ASN4B, LYS5B, LYS5D, LYS7D
• B-E: ALA10B, ALA10E, ALA11B, ALA11E, ALA257B, ALA257E, ALA3E, ALA43B, ALA43E, ALA68B, ALA68E, ARG20B, ARG20E, ARG256E, ARG266B, ARG266E, ASN265E, ASN277B, ASN277E, ASN47B, ASN47E, ASN4B, ASN4E, ASP14B, ASP14E, ASP264B, ASP264E, ASP279B, ASP279E, ASP58B, ASP58E, ASP61B, ASP61E, CYS38B, CYS38E, GLN236B, GLN236E, GLN36B, GLN36E, GLN76B, GLN76E, GLU262B, GLU262E, GLU267B, GLU267E, GLU272B, GLU272E, GLU62B, GLU62E, GLU69B, GLU69E, GLU74B, GLY17B, GLY17E, GLY19B, GLY19E, GLY254E, GLY260B, GLY260E, GLY268B, GLY268E, GLY34B, GLY34E, GLY53B, GLY53E, HIS13B, HIS13E, HIS276B, HIS276E, HIS48B, HIS48E, ILE255E, ILE269B, ILE269E, ILE27B, ILE27E, ILE29B, ILE29E, ILE66B, ILE66E, ILE67B, ILE67E, ILE9B, ILE9E, LEU15B, LEU15E, LEU23B, LEU23E, LEU270B, LEU270E, LEU271B, LEU271E, LEU275B, LEU275E, LEU278B, LEU278E, LEU30B, LEU30E, LEU40B, LEU40E, LEU45B, LEU45E, LEU57B, LEU57E, LEU59B, LEU59E, LEU73B, LEU73E, LYS273B, LYS273E, LYS5B, LYS5E, LYS65B, LYS65E, LYS71B, LYS71E, LYS72B, LYS72E, LYS7B, LYS7E, LYS8B, LYS8E, PHE259E, PHE35B, PHE35E, PHE54B, PHE54E, PHE56B, PHE56E, PHE77B, PHE77E, PRO28B, PRO28E, PRO39B, PRO39E, PRO41B, PRO41E, PRO52B, PRO52E, PRO64B, PRO64E, SER16B, SER16E, SER31B, SER31E, SER32B, SER32E, SER46B, SER46E, SER55B, SER55E, THR24B, THR24E, THR258B, THR258E, THR42B, THR42E, TRP70B, TRP70E, TYR261B, TYR261E, TYR263B, TYR263E, TYR2E, TYR51B, TYR51E, VAL21B, VAL21E, VAL25B, VAL25E, VAL26B, VAL26E, VAL274B, VAL274E, VAL37B, VAL37E, VAL44B, VAL44E, VAL6B, VAL6E, VAL75B, VAL75E
• B-F: ALA243B, ALA257F, ALA285B, ALA285F, ARG206B, ARG246B, ARG256F, ASP105B, ASP190F, ASP238B, ASP279B, ASP78B, CYS212F, GLN236B, GLN249F, GLN253F, GLN283B, GLN283F, GLU191F, GLU262F, GLY232B, GLY237B, GLY260F, HIS193F, ILE282B, LEU107B, LEU234B, LEU252F, LEU278B, LEU289B, LYS194F, LYS5B, LYS7B, PHE259F, PHE35B, PRO192F, PRO213F, PRO241B, PRO281B, SER233B, SER239B, SER286F, THR211F, TRP208B, TYR261F, TYR287B, TYR287F, VAL210F
• C-E: ALA3C, ALA3E, ALA79C, ALA79E, ASN4C, ASN4E, ASP105C, ASP105E, ASP140C, ASP140E, ASP238C, ASP238E, ASP279C, ASP279E, ASP78C, ASP78E, GLN103C, GLN103E, GLN179C, GLN179E, GLN236C, GLN236E, GLY232E, GLY237C, GLY237E, ILE108C, ILE108E, ILE9E, LEU107C, LEU107E, LEU234C, LEU234E, LYS5C, LYS5E, LYS7C, LYS7E, LYS8E, PHE35C, PHE35E, PRO104C, PRO104E, PRO281C, SER106C, SER106E, SER233C, SER233E, THR231C, THR231E, TYR2C, TYR2E, VAL109C, VAL141C, VAL141E, VAL6C, VAL6E
• C-F: ALA257C, ALA285F, ARG202F, ARG206F, ARG246F, ARG256C, ASN201F, ASN205F, ASN265C, ASN277C, ASP238F, ASP245F, ASP279C, ASP279F, GLN179F, GLN203F, GLN236F, GLN249C, GLN253C, GLN283C, GLN283F, GLU191C, GLU262C, GLU288F, GLY204F, GLY232F, GLY237F, GLY254C, GLY260C, HIS193C, HIS276C, ILE255C, ILE282C, ILE282F, ILE290F, LEU234F, LEU240F, LEU244F, LEU252C, LEU270C, LEU278C, LYS194C, LYS273C, PHE259C, PRO192C, PRO213C, PRO241F, PRO281C, PRO281F, SER233F, SER239F, SER286F, THR258C, TRP208F, TYR214C, TYR219C, TYR261C, TYR263C, TYR287F, VAL180F, VAL274C
• D-E: ALA257E, ALA285D, ALA285E, ARG206D, ARG246D, ARG256E, ASP105D, ASP190E, ASP238D, ASP279D, ASP78D, CYS212E, GLN236D, GLN249E, GLN253E, GLN283D, GLN283E, GLU191E, GLU262E, GLU288D, GLY232D, GLY237D, GLY260E, HIS193E, ILE255E, ILE282D, ILE282E, LEU107D, LEU234D, LEU252E, LEU278D, LEU289D, LYS194E, LYS5D, LYS7D, LYS8D, PHE259E, PHE35D, PRO192E, PRO213E, PRO241D, PRO281D, SER233D, SER239D, SER286E, THR211E, TRP208D, TYR261E, TYR287D, TYR287E, VAL188E, VAL210E, VAL6D
• D-F: ALA10D, ALA10F, ALA11D, ALA11F, ALA257D, ALA257F, ALA3F, ALA43D, ALA43F, ALA68D, ALA68F, ARG20D, ARG20F, ARG266D, ARG266F, ASN277D, ASN277F, ASN47D, ASN47F, ASN4F, ASP14D, ASP14F, ASP264D, ASP264F, ASP279D, ASP279F, ASP58D, ASP58F, ASP61D, ASP61F, CYS38D, CYS38F, GLN236D, GLN236F, GLN36D, GLN36F, GLN50F, GLN76D, GLN76F, GLU262D, GLU262F, GLU267D, GLU267F, GLU272D, GLU272F, GLU62D, GLU62F, GLU69D, GLU69F, GLY17D, GLY17F, GLY19D, GLY19F, GLY260D, GLY268D, GLY268F, GLY34D, GLY34F, GLY53D, GLY53F, HIS13D, HIS13F, HIS276D, HIS276F, HIS48D, HIS48F, ILE269D, ILE269F, ILE27D, ILE27F, ILE29D, ILE29F, ILE66D, ILE66F, ILE67D, ILE67F, ILE9D, ILE9F, LEU15D, LEU15F, LEU23D, LEU23F, LEU270D, LEU270F, LEU271D, LEU271F, LEU275D, LEU275F, LEU278D, LEU278F, LEU30D, LEU30F, LEU40D, LEU40F, LEU45D, LEU45F, LEU57D, LEU57F, LEU59D, LEU59F, LEU73D, LEU73F, LYS273D, LYS273F, LYS5D, LYS5F, LYS65D, LYS65F, LYS71D, LYS71F, LYS72D, LYS72F, LYS7D, LYS7F, LYS8D, LYS8F, PHE35D, PHE35F, PHE54D, PHE54F, PHE56D, PHE56F, PHE77D, PHE77F, PRO28D, PRO28F, PRO39D, PRO39F, PRO41D, PRO41F, PRO52D, PRO52F, PRO64D, PRO64F, SER16D, SER16F, SER31D, SER31F, SER32D, SER32F, SER46D, SER46F, SER55D, SER55F, THR24D, THR24F, THR258D, THR258F, THR42D, THR42F, TRP70D, TRP70F, TYR261D, TYR261F, TYR263D, TYR263F, TYR2F, TYR51D, TYR51F, VAL21D, VAL21F, VAL25D, VAL25F, VAL26D, VAL26F, VAL274D, VAL274F, VAL37D, VAL37F, VAL44D, VAL44F, VAL6D, VAL6F, VAL75D, VAL75F
• E-F: LYS273E, LYS273F