FMO DATABASE

FMODB ID: G7121

Calculation Name: 1TH5-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1TH5

Chain ID: A

ChEMBL ID:

UniProt ID: Q84LK7

Base Structure: SolutionNMR

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	74
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-442564.705668
FMO2-HF: Nuclear repulsion	414594.475507
FMO2-HF: Total energy	-27970.230162
FMO2-MP2: Total energy	-28052.547976

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(A:153:MET)

Summations of interaction energy for fragment #1(A:153:MET)

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.
18.314	23.69	2.989	-2.944	-5.42	-0.031

Interaction energy analysis for fragmet #1(A:153:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.814 / q_NPA : 0.905

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

Sort

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	A	155	GLU	-1	-0.891	-0.954	2.445	-43.163	-40.102	1.375	-2.041	-2.395	-0.024
4	A	156	LEU	0	-0.082	-0.026	5.181	2.436	2.573	-0.001	-0.005	-0.130	0.000
64	A	216	ILE	0	-0.020	-0.012	3.930	-8.591	-8.207	0.002	-0.131	-0.255	-0.001
65	A	217	PRO	0	0.001	0.001	2.335	1.457	2.411	1.578	-0.546	-1.986	-0.005
66	A	218	SER	0	-0.010	0.001	3.426	1.036	1.786	0.035	-0.204	-0.582	-0.001
67	A	219	ILE	0	-0.051	-0.019	4.503	4.753	4.843	0.000	-0.017	-0.072	0.000
5	A	157	ASN	0	0.113	0.048	7.076	1.268	1.268	0.000	0.000	0.000	0.000
6	A	158	GLU	-1	-0.880	-0.954	10.457	-17.974	-17.974	0.000	0.000	0.000	0.000
7	A	159	GLU	-1	-0.896	-0.939	10.237	-29.462	-29.462	0.000	0.000	0.000	0.000
8	A	160	ASN	0	0.021	0.000	7.767	-1.819	-1.819	0.000	0.000	0.000	0.000
9	A	161	VAL	0	-0.040	-0.025	10.098	0.579	0.579	0.000	0.000	0.000	0.000
10	A	162	GLU	-1	-0.834	-0.908	11.628	-15.946	-15.946	0.000	0.000	0.000	0.000
11	A	163	LYS	1	0.885	0.949	11.375	24.438	24.438	0.000	0.000	0.000	0.000
12	A	164	VAL	0	0.010	0.010	8.928	0.944	0.944	0.000	0.000	0.000	0.000
13	A	165	LEU	0	0.010	-0.005	12.310	1.440	1.440	0.000	0.000	0.000	0.000
14	A	166	ASN	0	-0.051	-0.039	15.483	2.037	2.037	0.000	0.000	0.000	0.000
15	A	167	GLU	-1	-0.837	-0.896	13.719	-20.417	-20.417	0.000	0.000	0.000	0.000
16	A	168	ILE	0	-0.068	-0.040	15.555	0.537	0.537	0.000	0.000	0.000	0.000
17	A	169	ARG	1	0.866	0.931	18.327	16.342	16.342	0.000	0.000	0.000	0.000
18	A	170	PRO	0	0.035	0.019	19.978	0.661	0.661	0.000	0.000	0.000	0.000
19	A	171	TYR	0	0.007	0.009	20.351	0.336	0.336	0.000	0.000	0.000	0.000
20	A	172	LEU	0	-0.028	-0.027	21.439	0.499	0.499	0.000	0.000	0.000	0.000
21	A	173	ALA	0	0.003	-0.001	24.465	0.462	0.462	0.000	0.000	0.000	0.000
22	A	174	GLY	0	0.018	0.016	26.106	0.400	0.400	0.000	0.000	0.000	0.000
23	A	175	THR	0	-0.072	-0.038	26.328	0.222	0.222	0.000	0.000	0.000	0.000
24	A	176	GLY	0	0.005	0.013	28.553	0.237	0.237	0.000	0.000	0.000	0.000
25	A	177	GLY	0	0.009	0.008	29.041	0.282	0.282	0.000	0.000	0.000	0.000
26	A	178	GLY	0	-0.008	-0.018	26.254	-0.072	-0.072	0.000	0.000	0.000	0.000
27	A	179	GLY	0	0.021	0.010	25.285	0.122	0.122	0.000	0.000	0.000	0.000
28	A	180	LEU	0	-0.006	0.001	18.416	0.148	0.148	0.000	0.000	0.000	0.000
29	A	181	GLN	0	-0.028	-0.021	21.062	-0.986	-0.986	0.000	0.000	0.000	0.000
30	A	182	PHE	0	0.055	0.022	14.022	0.048	0.048	0.000	0.000	0.000	0.000
31	A	183	LEU	0	-0.013	0.013	19.018	0.453	0.453	0.000	0.000	0.000	0.000
32	A	184	MET	0	0.050	0.023	17.380	0.622	0.622	0.000	0.000	0.000	0.000
33	A	185	ILE	0	0.016	0.010	11.191	-0.107	-0.107	0.000	0.000	0.000	0.000
34	A	186	LYS	1	0.912	0.950	14.290	15.648	15.648	0.000	0.000	0.000	0.000
35	A	187	GLY	0	0.070	0.045	11.112	0.550	0.550	0.000	0.000	0.000	0.000
36	A	188	PRO	0	0.058	0.025	9.016	-0.993	-0.993	0.000	0.000	0.000	0.000
37	A	189	ILE	0	-0.011	0.001	10.058	0.071	0.071	0.000	0.000	0.000	0.000
38	A	190	VAL	0	0.023	0.010	12.162	0.112	0.112	0.000	0.000	0.000	0.000
39	A	191	LYS	1	0.888	0.952	14.280	14.767	14.767	0.000	0.000	0.000	0.000
40	A	192	VAL	0	-0.004	-0.007	16.014	-0.350	-0.350	0.000	0.000	0.000	0.000
41	A	193	ARG	1	0.900	0.955	19.094	11.586	11.586	0.000	0.000	0.000	0.000
42	A	194	LEU	0	-0.011	-0.011	20.823	-0.529	-0.529	0.000	0.000	0.000	0.000
43	A	195	THR	0	-0.033	0.005	24.122	0.553	0.553	0.000	0.000	0.000	0.000
44	A	196	GLY	0	0.046	0.016	27.205	-0.220	-0.220	0.000	0.000	0.000	0.000
45	A	197	PRO	0	0.021	0.005	29.840	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	198	ALA	0	0.004	0.008	25.404	-0.046	-0.046	0.000	0.000	0.000	0.000
47	A	199	ALA	0	0.049	0.014	25.531	-0.420	-0.420	0.000	0.000	0.000	0.000
48	A	200	VAL	0	-0.043	-0.032	25.403	-0.470	-0.470	0.000	0.000	0.000	0.000
49	A	201	VAL	0	0.008	0.017	27.270	0.179	0.179	0.000	0.000	0.000	0.000
50	A	202	ARG	1	0.975	0.977	26.359	10.350	10.350	0.000	0.000	0.000	0.000
51	A	203	THR	0	0.025	0.019	22.819	-0.075	-0.075	0.000	0.000	0.000	0.000
52	A	204	VAL	0	0.049	0.035	21.581	-0.744	-0.744	0.000	0.000	0.000	0.000
53	A	205	ARG	1	1.008	0.989	20.450	12.257	12.257	0.000	0.000	0.000	0.000
54	A	206	ILE	0	-0.043	-0.017	18.238	-0.681	-0.681	0.000	0.000	0.000	0.000
55	A	207	ALA	0	-0.003	-0.009	16.877	-1.028	-1.028	0.000	0.000	0.000	0.000
56	A	208	VAL	0	0.043	0.023	16.205	-0.913	-0.913	0.000	0.000	0.000	0.000
57	A	209	SER	0	0.012	-0.004	13.762	-1.673	-1.673	0.000	0.000	0.000	0.000
58	A	210	LYS	1	0.915	0.955	12.218	15.265	15.265	0.000	0.000	0.000	0.000
59	A	211	LYS	1	0.965	1.002	11.382	17.496	17.496	0.000	0.000	0.000	0.000
60	A	212	LEU	0	0.007	-0.002	9.941	-1.848	-1.848	0.000	0.000	0.000	0.000
61	A	213	ARG	1	0.955	0.966	7.843	20.762	20.762	0.000	0.000	0.000	0.000
62	A	214	GLU	-1	-0.954	-0.961	6.508	-26.987	-26.987	0.000	0.000	0.000	0.000
63	A	215	LYS	1	0.880	0.931	5.669	21.335	21.335	0.000	0.000	0.000	0.000
68	A	220	GLN	0	-0.011	0.000	8.073	-0.066	-0.066	0.000	0.000	0.000	0.000
69	A	221	ILE	0	-0.032	-0.024	10.520	1.353	1.353	0.000	0.000	0.000	0.000
70	A	222	VAL	0	-0.002	-0.007	12.885	-0.419	-0.419	0.000	0.000	0.000	0.000
71	A	223	GLN	0	-0.023	-0.013	14.967	1.207	1.207	0.000	0.000	0.000	0.000
72	A	224	LEU	0	-0.037	-0.017	17.970	-0.173	-0.173	0.000	0.000	0.000	0.000
73	A	225	LEU	0	-0.012	-0.017	20.605	0.464	0.464	0.000	0.000	0.000	0.000
74	A	226	SER	-1	-0.795	-0.888	23.664	-11.186	-11.186	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:153:MET)