FMO DATABASE

FMODB ID: 5G6ZZ

Calculation Name: 1IMU-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1IMU

Chain ID: A

ChEMBL ID:

UniProt ID: P71346

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	107
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-782661.679836
FMO2-HF: Nuclear repulsion	739910.898998
FMO2-HF: Total energy	-42750.780838
FMO2-MP2: Total energy	-42875.524911

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:MET)

Summations of interaction energy for fragment #1(A:1: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.
-48.758	-42.915	1.8	-2.775	-4.867	-0.025

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.829 / q_NPA : 0.906

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	3	LEU	0	-0.009	0.003	3.850	-0.555	0.848	-0.017	-0.564	-0.822	0.000
24	A	24	LEU	0	-0.033	-0.014	3.387	-1.195	-0.825	0.025	-0.081	-0.314	0.000
34	A	34	LEU	0	0.017	-0.004	3.379	-0.078	0.566	0.025	-0.139	-0.530	0.000
35	A	35	ILE	0	-0.005	-0.005	2.448	-16.979	-14.533	1.616	-1.794	-2.268	-0.024
36	A	36	SER	0	-0.025	-0.011	3.617	4.833	5.084	0.002	-0.031	-0.222	0.000
37	A	37	PRO	0	-0.005	0.005	2.849	4.984	5.713	0.149	-0.166	-0.711	-0.001
4	A	4	ASN	0	-0.055	-0.020	5.689	3.874	3.874	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.015	-0.012	8.467	0.941	0.941	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.055	-0.023	12.054	0.358	0.358	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.011	-0.010	15.163	0.391	0.391	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.963	1.002	17.886	12.978	12.978	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.055	-0.042	21.046	0.580	0.580	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.051	-0.001	20.751	0.110	0.110	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.839	-0.921	20.262	-14.405	-14.405	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.042	-0.023	14.447	-0.102	-0.102	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.016	0.007	17.871	0.187	0.187	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.007	-0.013	17.365	-0.723	-0.723	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.042	0.038	17.150	-0.777	-0.777	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.030	0.011	15.341	-0.616	-0.616	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.929	0.962	12.261	22.959	22.959	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.857	-0.920	12.536	-21.084	-21.084	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.007	0.012	13.318	-1.501	-1.501	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.021	-0.020	11.151	-0.432	-0.432	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.934	-0.978	8.527	-32.767	-32.767	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.919	-0.956	9.083	-23.626	-23.626	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.784	0.884	11.212	19.007	19.007	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.000	-0.003	7.077	-1.946	-1.946	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.930	0.969	8.268	19.518	19.518	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.004	-0.016	8.731	1.396	1.396	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.011	-0.003	6.999	0.023	0.023	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.912	0.973	7.560	19.738	19.738	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.068	-0.024	10.455	2.274	2.274	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.033	0.031	10.729	-2.016	-2.016	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.042	-0.053	7.849	1.445	1.445	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.039	0.040	4.836	-1.370	-1.370	0.000	0.000	0.000	0.000
38	A	38	HIS	0	0.063	0.019	5.627	-0.668	-0.668	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.039	0.015	9.069	1.151	1.151	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.014	0.014	12.246	0.230	0.230	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.024	0.011	15.808	0.898	0.898	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.012	-0.028	17.738	0.208	0.208	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.986	1.006	21.552	10.900	10.900	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.043	-0.017	25.052	0.139	0.139	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.002	-0.019	28.476	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.012	0.007	31.217	0.294	0.294	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.077	0.061	28.482	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.031	-0.043	22.929	-0.218	-0.218	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.006	-0.004	23.164	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.030	-0.011	16.922	-0.355	-0.355	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.889	-0.962	16.055	-15.424	-15.424	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.011	0.012	12.049	-0.882	-0.882	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.041	-0.041	11.224	1.661	1.661	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.000	0.007	6.027	-2.686	-2.686	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.061	0.045	7.326	2.956	2.956	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.012	-0.035	6.864	-3.138	-3.138	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.011	-0.017	7.615	1.451	1.451	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.006	0.016	10.557	1.586	1.586	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.005	0.004	12.271	1.581	1.581	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.039	-0.012	11.412	-2.145	-2.145	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.004	0.022	9.412	1.384	1.384	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.008	0.000	12.394	-0.991	-0.991	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.007	0.008	15.029	0.975	0.975	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.034	0.019	16.917	-0.366	-0.366	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.019	0.005	19.669	0.528	0.528	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.020	-0.038	22.352	-0.055	-0.055	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.008	-0.004	24.987	0.386	0.386	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.861	-0.927	26.222	-10.458	-10.458	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.896	-0.923	26.372	-10.964	-10.964	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.028	-0.006	19.668	-0.590	-0.590	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.069	-0.003	19.393	-0.541	-0.541	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.874	0.930	21.365	11.606	11.606	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.020	0.021	21.812	-0.291	-0.291	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.000	-0.010	15.802	-0.439	-0.439	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.080	-0.029	17.542	-0.679	-0.679	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.768	-0.874	19.480	-12.695	-12.695	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.065	-0.026	15.008	-0.218	-0.218	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.841	-0.923	13.608	-20.397	-20.397	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.911	-0.945	15.852	-13.970	-13.970	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.940	0.957	18.185	13.274	13.274	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.006	-0.010	10.974	-0.077	-0.077	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.900	-0.944	14.723	-16.648	-16.648	0.000	0.000	0.000	0.000
83	A	83	ARG	1	1.028	1.012	15.659	13.281	13.281	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.089	-0.067	15.684	0.014	0.014	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.020	0.006	10.341	0.114	0.114	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.018	0.013	14.383	0.144	0.144	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.930	0.965	17.722	14.650	14.650	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.076	-0.044	12.576	0.751	0.751	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.021	-0.020	12.878	1.138	1.138	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.018	0.013	17.183	0.910	0.910	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.913	0.962	19.585	13.617	13.617	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.050	-0.029	21.382	0.416	0.416	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.902	-0.950	24.773	-11.543	-11.543	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.049	0.007	26.776	0.517	0.517	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.947	0.996	20.511	13.029	13.029	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.940	0.964	27.502	8.871	8.871	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.029	-0.031	29.912	0.343	0.343	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.901	-0.940	27.295	-10.779	-10.779	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.935	-0.961	21.579	-12.772	-12.772	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.867	0.924	25.675	9.568	9.568	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.012	0.008	24.084	-0.301	-0.301	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.893	0.946	25.834	10.740	10.740	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.875	-0.918	23.101	-12.320	-12.320	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.022	-0.040	25.081	0.462	0.462	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.055	-0.030	25.828	-0.084	-0.084	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-1.000	-0.989	23.708	-11.968	-11.968	0.000	0.000	0.000	0.000
107	A	107	ASN	-1	-0.942	-0.954	27.604	-9.234	-9.234	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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