FMO DATABASE

FMODB ID: JK929

Calculation Name: 1FFG-B-Xray549

Preferred Name: Chemotaxis protein CheA

Target Type: SINGLE PROTEIN

Ligand Name: manganese (ii) ion

Ligand 3-letter code: MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FFG

Chain ID: B

ChEMBL ID: CHEMBL4295999

UniProt ID: P07363

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	68
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-383965.284577
FMO2-HF: Nuclear repulsion	358437.980159
FMO2-HF: Total energy	-25527.304418
FMO2-MP2: Total energy	-25602.611576

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:159:PRO)

Summations of interaction energy for fragment #1(B:159:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-256.79	-249.621	3.364	-4.071	-6.461	-0.051

Interaction energy analysis for fragmet #1(B:159:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.824 / q_NPA : 0.900

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	161	ARG	1	0.906	0.957	3.865	34.147	35.782	-0.014	-0.749	-0.872	-0.003
40	B	198	ILE	0	-0.035	-0.012	2.802	-3.837	-3.242	0.199	-0.194	-0.599	-0.002
42	B	200	PRO	0	-0.044	-0.022	4.031	-9.855	-9.561	0.001	-0.063	-0.232	0.000
43	B	201	GLY	0	-0.030	-0.012	5.073	-4.068	-4.001	-0.001	-0.003	-0.063	0.000
67	B	225	THR	0	-0.068	-0.043	3.402	-4.875	-4.604	0.001	-0.085	-0.187	0.000
68	B	226	VAL	-1	-0.894	-0.932	2.275	-73.891	-69.584	3.178	-2.977	-4.508	-0.046
4	B	162	ILE	0	0.015	0.018	6.072	1.500	1.500	0.000	0.000	0.000	0.000
5	B	163	ILE	0	-0.015	-0.027	9.595	0.516	0.516	0.000	0.000	0.000	0.000
6	B	164	LEU	0	0.005	0.017	12.685	0.626	0.626	0.000	0.000	0.000	0.000
7	B	165	SER	0	0.023	-0.004	16.163	0.294	0.294	0.000	0.000	0.000	0.000
8	B	166	ARG	1	0.808	0.879	19.291	14.263	14.263	0.000	0.000	0.000	0.000
9	B	167	LEU	0	-0.019	0.014	18.537	0.430	0.430	0.000	0.000	0.000	0.000
10	B	168	LYS	1	0.861	0.907	23.085	11.726	11.726	0.000	0.000	0.000	0.000
11	B	169	ALA	0	0.007	-0.009	25.499	-0.282	-0.282	0.000	0.000	0.000	0.000
12	B	170	GLY	0	0.009	0.007	25.957	0.233	0.233	0.000	0.000	0.000	0.000
13	B	171	GLU	-1	-0.778	-0.885	23.191	-12.214	-12.214	0.000	0.000	0.000	0.000
14	B	172	VAL	0	0.002	0.005	19.082	-0.520	-0.520	0.000	0.000	0.000	0.000
15	B	173	ASP	-1	-0.857	-0.919	19.550	-13.767	-13.767	0.000	0.000	0.000	0.000
16	B	174	LEU	0	-0.003	0.006	21.016	-0.292	-0.292	0.000	0.000	0.000	0.000
17	B	175	LEU	0	0.021	0.001	18.027	-0.305	-0.305	0.000	0.000	0.000	0.000
18	B	176	GLU	-1	-0.846	-0.911	16.099	-17.052	-17.052	0.000	0.000	0.000	0.000
19	B	177	GLU	-1	-0.985	-0.988	17.151	-13.079	-13.079	0.000	0.000	0.000	0.000
20	B	178	GLU	-1	-0.886	-0.956	19.394	-13.673	-13.673	0.000	0.000	0.000	0.000
21	B	179	LEU	0	0.001	-0.005	12.908	-0.560	-0.560	0.000	0.000	0.000	0.000
22	B	180	GLY	0	0.011	0.014	14.984	-0.801	-0.801	0.000	0.000	0.000	0.000
23	B	181	HIS	1	0.749	0.876	16.448	14.391	14.391	0.000	0.000	0.000	0.000
24	B	182	LEU	0	-0.052	-0.010	15.129	0.357	0.357	0.000	0.000	0.000	0.000
25	B	183	THR	0	-0.026	-0.054	10.303	-1.052	-1.052	0.000	0.000	0.000	0.000
26	B	184	THR	0	-0.031	-0.011	10.628	1.519	1.519	0.000	0.000	0.000	0.000
27	B	185	LEU	0	0.000	0.002	9.246	-2.639	-2.639	0.000	0.000	0.000	0.000
28	B	186	THR	0	-0.046	-0.027	6.542	0.136	0.136	0.000	0.000	0.000	0.000
29	B	187	ASP	-1	-0.877	-0.939	7.487	-30.329	-30.329	0.000	0.000	0.000	0.000
30	B	188	VAL	0	0.014	0.018	9.479	-0.642	-0.642	0.000	0.000	0.000	0.000
31	B	189	VAL	0	-0.044	-0.016	12.100	1.318	1.318	0.000	0.000	0.000	0.000
32	B	190	LYS	1	0.793	0.874	14.400	14.587	14.587	0.000	0.000	0.000	0.000
33	B	191	GLY	0	0.002	0.006	17.595	0.407	0.407	0.000	0.000	0.000	0.000
34	B	192	ALA	0	-0.047	-0.040	19.911	0.336	0.336	0.000	0.000	0.000	0.000
35	B	193	ASP	-1	-0.897	-0.944	22.200	-12.988	-12.988	0.000	0.000	0.000	0.000
36	B	194	SER	0	-0.014	-0.011	17.469	-0.366	-0.366	0.000	0.000	0.000	0.000
37	B	195	LEU	0	0.007	0.014	13.239	0.325	0.325	0.000	0.000	0.000	0.000
38	B	196	SER	0	-0.042	-0.008	10.870	-1.039	-1.039	0.000	0.000	0.000	0.000
39	B	197	ALA	0	0.043	0.021	9.234	1.349	1.349	0.000	0.000	0.000	0.000
41	B	199	LEU	0	0.024	0.006	5.001	4.479	4.479	0.000	0.000	0.000	0.000
44	B	202	ASP	-1	-0.887	-0.917	6.319	-24.624	-24.624	0.000	0.000	0.000	0.000
45	B	203	ILE	0	-0.003	0.001	9.848	2.441	2.441	0.000	0.000	0.000	0.000
46	B	204	ALA	0	-0.010	0.009	10.244	-2.300	-2.300	0.000	0.000	0.000	0.000
47	B	205	GLU	-1	-0.785	-0.899	8.207	-32.968	-32.968	0.000	0.000	0.000	0.000
48	B	206	ASP	-1	-0.896	-0.929	12.220	-17.672	-17.672	0.000	0.000	0.000	0.000
49	B	207	ASP	-1	-0.903	-0.951	15.295	-16.434	-16.434	0.000	0.000	0.000	0.000
50	B	208	ILE	0	-0.050	-0.026	11.721	0.758	0.758	0.000	0.000	0.000	0.000
51	B	209	THR	0	-0.008	-0.029	15.118	0.735	0.735	0.000	0.000	0.000	0.000
52	B	210	ALA	0	-0.008	-0.005	17.198	0.875	0.875	0.000	0.000	0.000	0.000
53	B	211	VAL	0	-0.011	-0.001	18.699	0.746	0.746	0.000	0.000	0.000	0.000
54	B	212	LEU	0	0.014	0.001	16.051	0.545	0.545	0.000	0.000	0.000	0.000
55	B	213	CYS	0	-0.051	-0.021	20.025	0.513	0.513	0.000	0.000	0.000	0.000
56	B	214	PHE	0	-0.070	-0.028	22.787	0.686	0.686	0.000	0.000	0.000	0.000
57	B	215	VAL	0	-0.075	-0.034	22.932	0.517	0.517	0.000	0.000	0.000	0.000
58	B	216	ILE	0	-0.054	-0.023	18.984	0.279	0.279	0.000	0.000	0.000	0.000
59	B	217	GLU	-1	-0.875	-0.936	23.525	-11.840	-11.840	0.000	0.000	0.000	0.000
60	B	218	ALA	0	0.050	0.008	20.747	-0.620	-0.620	0.000	0.000	0.000	0.000
61	B	219	ASP	-1	-0.884	-0.925	19.748	-14.020	-14.020	0.000	0.000	0.000	0.000
62	B	220	GLN	0	-0.066	-0.030	20.194	0.128	0.128	0.000	0.000	0.000	0.000
63	B	221	ILE	0	0.018	0.018	15.031	-0.702	-0.702	0.000	0.000	0.000	0.000
64	B	222	THR	0	-0.044	-0.024	12.674	0.496	0.496	0.000	0.000	0.000	0.000
65	B	223	PHE	0	0.033	0.014	9.354	-1.077	-1.077	0.000	0.000	0.000	0.000
66	B	224	GLU	-1	-0.922	-0.965	7.983	-28.065	-28.065	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:159:PRO)