FMO DATABASE

FMODB ID: YR6G2

Calculation Name: 1IMT-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1IMT

Chain ID: A

ChEMBL ID:

UniProt ID: P25687

Base Structure: SolutionNMR

Registration Date: 2025-10-05

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	75
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-470613.716262
FMO2-HF: Nuclear repulsion	438322.106392
FMO2-HF: Total energy	-32291.60987
FMO2-MP2: Total energy	-32376.96094

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:1:ALA)

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

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.
72.86	74.146	-0.007	-0.472	-0.806	0

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.877 / q_NPA : 0.926

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].
3	A	3	ILE	0	0.013	0.026	3.871	-0.133	1.063	-0.006	-0.465	-0.724
4	A	4	THR	0	0.062	0.004	5.241	5.878	5.968	-0.001	-0.007	-0.082
5	A	5	GLY	0	0.051	0.034	8.525	0.094	0.094	0.000	0.000	0.000
6	A	6	ALA	0	0.011	0.002	10.355	2.543	2.543	0.000	0.000	0.000
7	A	7	CYS	0	-0.066	-0.030	10.482	-2.981	-2.981	0.000	0.000	0.000
8	A	8	GLU	-1	-0.817	-0.903	12.278	-18.151	-18.151	0.000	0.000	0.000
9	A	9	ARG	1	0.929	0.962	10.977	25.870	25.870	0.000	0.000	0.000
10	A	10	ASP	-1	-0.650	-0.792	13.159	-18.563	-18.563	0.000	0.000	0.000
11	A	11	LEU	0	-0.018	-0.013	10.751	-0.319	-0.319	0.000	0.000	0.000
12	A	12	GLN	0	0.004	0.012	8.379	1.707	1.707	0.000	0.000	0.000
13	A	13	CYS	0	-0.107	-0.023	9.753	-2.185	-2.185	0.000	0.000	0.000
14	A	14	GLY	0	0.066	0.051	12.333	0.541	0.541	0.000	0.000	0.000
15	A	15	LYS	1	0.873	0.912	14.701	15.880	15.880	0.000	0.000	0.000
16	A	16	GLY	0	0.053	0.038	18.362	-0.083	-0.083	0.000	0.000	0.000
17	A	17	THR	0	-0.035	-0.018	16.163	0.001	0.001	0.000	0.000	0.000
18	A	18	CYS	0	-0.080	-0.036	18.319	-0.443	-0.443	0.000	0.000	0.000
19	A	20	ALA	0	0.080	0.046	17.408	0.489	0.489	0.000	0.000	0.000
20	A	21	VAL	0	-0.051	-0.026	18.856	-0.931	-0.931	0.000	0.000	0.000
21	A	22	SER	0	0.038	0.020	19.760	0.513	0.513	0.000	0.000	0.000
22	A	23	LEU	0	-0.005	-0.016	21.558	0.387	0.387	0.000	0.000	0.000
23	A	24	TRP	0	-0.016	0.002	22.016	0.624	0.624	0.000	0.000	0.000
24	A	25	ILE	0	0.056	0.017	20.680	0.324	0.324	0.000	0.000	0.000
25	A	26	LYS	1	0.951	0.984	21.764	13.753	13.753	0.000	0.000	0.000
26	A	27	SER	0	-0.019	-0.017	20.270	-0.277	-0.277	0.000	0.000	0.000
27	A	28	VAL	0	-0.003	0.019	16.346	-0.981	-0.981	0.000	0.000	0.000
28	A	29	ARG	1	0.782	0.879	16.157	19.418	19.418	0.000	0.000	0.000
29	A	30	VAL	0	0.024	0.004	14.785	-1.596	-1.596	0.000	0.000	0.000
30	A	32	THR	0	-0.020	-0.008	16.009	0.862	0.862	0.000	0.000	0.000
31	A	33	PRO	0	0.064	0.027	19.682	-0.531	-0.531	0.000	0.000	0.000
32	A	34	VAL	0	-0.031	-0.024	21.281	0.267	0.267	0.000	0.000	0.000
33	A	35	GLY	0	-0.006	0.005	23.720	0.198	0.198	0.000	0.000	0.000
34	A	36	THR	0	-0.007	-0.052	26.461	0.399	0.399	0.000	0.000	0.000
35	A	37	SER	0	0.018	-0.014	29.087	0.126	0.126	0.000	0.000	0.000
36	A	38	GLY	0	-0.005	0.006	32.900	0.131	0.131	0.000	0.000	0.000
37	A	39	GLU	-1	-0.848	-0.883	27.509	-11.765	-11.765	0.000	0.000	0.000
38	A	40	ASP	-1	-0.858	-0.921	30.965	-9.454	-9.454	0.000	0.000	0.000
39	A	41	CYS	0	-0.054	-0.031	29.395	-0.276	-0.276	0.000	0.000	0.000
40	A	42	HIS	0	0.066	0.044	29.400	0.368	0.368	0.000	0.000	0.000
41	A	43	PRO	0	0.038	0.024	30.220	-0.346	-0.346	0.000	0.000	0.000
42	A	44	ALA	0	-0.016	-0.004	29.777	-0.045	-0.045	0.000	0.000	0.000
43	A	45	SER	0	-0.028	-0.025	26.098	-0.560	-0.560	0.000	0.000	0.000
44	A	46	HIS	0	0.017	0.012	23.219	0.271	0.271	0.000	0.000	0.000
45	A	47	LYS	1	1.029	1.012	24.288	10.796	10.796	0.000	0.000	0.000
46	A	48	ILE	0	0.045	0.054	18.489	-0.305	-0.305	0.000	0.000	0.000
47	A	49	PRO	0	-0.062	-0.032	16.474	0.549	0.549	0.000	0.000	0.000
48	A	50	PHE	0	0.033	-0.002	18.477	0.318	0.318	0.000	0.000	0.000
49	A	51	SER	0	0.009	-0.010	16.301	-0.860	-0.860	0.000	0.000	0.000
50	A	52	GLY	0	0.033	0.026	17.162	-0.547	-0.547	0.000	0.000	0.000
51	A	53	GLN	0	-0.036	-0.051	17.788	-0.068	-0.068	0.000	0.000	0.000
52	A	54	ARG	1	0.763	0.831	19.729	15.873	15.873	0.000	0.000	0.000
53	A	55	MET	0	-0.072	-0.012	22.540	0.616	0.616	0.000	0.000	0.000
54	A	56	HIS	0	0.047	0.014	24.995	0.156	0.156	0.000	0.000	0.000
55	A	57	HIS	0	-0.001	0.004	23.632	-0.355	-0.355	0.000	0.000	0.000
56	A	58	THR	0	-0.001	0.007	24.516	-0.043	-0.043	0.000	0.000	0.000
57	A	60	PRO	0	-0.047	-0.023	23.311	0.545	0.545	0.000	0.000	0.000
58	A	61	CYS	0	-0.030	0.008	25.633	-0.208	-0.208	0.000	0.000	0.000
59	A	62	ALA	0	0.012	0.005	26.418	-0.294	-0.294	0.000	0.000	0.000
60	A	63	PRO	0	-0.049	-0.045	26.001	0.310	0.310	0.000	0.000	0.000
61	A	64	ASN	0	0.002	0.021	28.881	0.072	0.072	0.000	0.000	0.000
62	A	65	LEU	0	0.025	0.019	30.106	0.269	0.269	0.000	0.000	0.000
63	A	66	ALA	0	-0.008	0.006	32.018	-0.235	-0.235	0.000	0.000	0.000
64	A	68	VAL	0	-0.018	-0.013	33.629	0.218	0.218	0.000	0.000	0.000
65	A	69	GLN	0	-0.004	-0.001	37.291	-0.161	-0.161	0.000	0.000	0.000
66	A	70	THR	0	-0.015	-0.018	38.327	0.114	0.114	0.000	0.000	0.000
67	A	71	SER	0	0.036	0.007	40.329	0.255	0.255	0.000	0.000	0.000
68	A	72	PRO	0	0.032	0.017	40.295	-0.223	-0.223	0.000	0.000	0.000
69	A	73	LYS	1	0.911	0.951	36.907	8.293	8.293	0.000	0.000	0.000
70	A	74	LYS	1	0.972	0.995	35.826	8.011	8.011	0.000	0.000	0.000
71	A	75	PHE	0	0.013	0.003	34.185	0.312	0.312	0.000	0.000	0.000
72	A	76	LYS	1	0.912	0.941	33.541	8.966	8.966	0.000	0.000	0.000
73	A	78	LEU	0	0.012	0.007	32.804	0.090	0.090	0.000	0.000	0.000
74	A	79	SER	0	0.021	-0.003	35.612	-0.208	-0.208	0.000	0.000	0.000
75	A	80	LYS	0	0.012	0.031	36.021	-0.420	-0.420	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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