FMO DATABASE

FMODB ID: 878NY

Calculation Name: 2MRC-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2MRC

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IB14

Base Structure: SolutionNMR

Registration Date: 2025-10-04

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	92
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-593044.618902
FMO2-HF: Nuclear repulsion	555334.346912
FMO2-HF: Total energy	-37710.27199
FMO2-MP2: Total energy	-37820.65665

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.
86.348	88.708	-0.025	-1.077	-1.257	-0.005

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 : 0.840 / q_NPA : 0.899

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	A	3	HIS	0	0.077	0.044	3.827	-1.222	1.138	-0.025	-1.077	-1.257	-0.005
4	A	4	HIS	0	0.055	0.017	6.087	-0.190	-0.190	0.000	0.000	0.000	0.000
5	A	5	HIS	0	0.006	0.012	8.359	1.644	1.644	0.000	0.000	0.000	0.000
6	A	6	HIS	0	-0.064	-0.025	4.999	2.534	2.534	0.000	0.000	0.000	0.000
7	A	7	HIS	0	0.059	0.036	5.910	-6.754	-6.754	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.005	0.001	6.818	-2.547	-2.547	0.000	0.000	0.000	0.000
9	A	9	MET	0	0.018	0.010	7.993	3.290	3.290	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.950	0.980	10.567	16.061	16.061	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.984	0.991	9.043	26.500	26.500	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.872	0.915	13.354	18.121	18.121	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.849	-0.919	14.254	-16.805	-16.805	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.046	-0.030	11.240	0.750	0.750	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.040	0.024	13.026	-0.051	-0.051	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.018	0.004	16.141	0.697	0.697	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.051	0.036	19.167	-0.225	-0.225	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.942	0.966	21.761	10.860	10.860	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.925	0.980	21.359	13.348	13.348	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.015	0.010	23.764	-0.380	-0.380	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.033	-0.025	23.684	-0.255	-0.255	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.096	0.053	27.218	0.316	0.316	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.001	-0.012	30.658	-0.105	-0.105	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.035	0.020	30.759	-0.067	-0.067	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.001	-0.014	24.712	-0.174	-0.174	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.022	-0.003	28.495	-0.262	-0.262	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.102	0.051	30.571	-0.052	-0.052	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.005	0.004	28.982	0.015	0.015	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.801	0.892	25.566	10.631	10.631	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.824	-0.903	28.289	-9.959	-9.959	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.931	0.976	30.812	8.303	8.303	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.962	0.984	24.359	11.581	11.581	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.029	-0.022	24.734	-0.172	-0.172	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.828	-0.888	28.814	-9.150	-9.150	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.061	0.028	32.223	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.061	-0.038	25.897	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.801	0.883	29.396	9.155	9.155	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.933	-0.954	30.547	-8.347	-8.347	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.835	0.908	33.228	8.581	8.581	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.039	0.021	29.039	-0.131	-0.131	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.930	-0.958	29.654	-8.785	-8.785	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.027	0.014	31.829	-0.078	-0.078	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.026	-0.010	27.129	-0.070	-0.070	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.912	0.953	26.706	10.658	10.658	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.846	-0.910	28.843	-9.236	-9.236	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.024	-0.025	27.892	0.167	0.167	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.001	-0.007	30.672	0.118	0.118	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.039	0.029	34.206	0.307	0.307	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.028	0.003	29.920	0.122	0.122	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.008	0.002	33.127	0.082	0.082	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.961	0.977	33.972	8.024	8.024	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.062	0.034	35.883	0.169	0.169	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.090	-0.043	32.891	0.101	0.101	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.006	-0.002	36.383	0.152	0.152	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.886	-0.947	38.890	-7.011	-7.011	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.017	-0.013	39.180	0.156	0.156	0.000	0.000	0.000	0.000
57	A	57	TRP	0	-0.054	-0.025	39.069	0.098	0.098	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.009	0.007	41.036	0.133	0.133	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.006	0.000	44.142	0.129	0.129	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.044	-0.005	40.521	0.090	0.090	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.050	0.023	44.783	0.139	0.139	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.035	0.005	45.997	-0.167	-0.167	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.014	0.007	46.891	-0.088	-0.088	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.023	0.009	42.210	-0.073	-0.073	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.862	0.931	41.918	6.993	6.993	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.045	0.034	42.788	-0.123	-0.123	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.002	-0.006	40.990	-0.111	-0.111	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.005	0.002	35.256	-0.298	-0.298	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.807	-0.925	38.105	-7.961	-7.961	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.939	0.980	39.306	7.014	7.014	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.949	0.966	35.495	8.193	8.193	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.010	0.001	34.502	-0.277	-0.277	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.007	-0.005	34.703	-0.193	-0.193	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.013	-0.015	36.051	-0.124	-0.124	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.918	-0.954	30.249	-10.009	-10.009	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.990	0.994	31.290	9.033	9.033	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.020	-0.013	31.995	-0.193	-0.193	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.965	0.989	32.111	8.832	8.832	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.032	0.006	23.368	-0.324	-0.324	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.058	-0.045	28.175	-0.365	-0.365	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.946	0.971	29.599	8.572	8.572	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.898	-0.947	27.268	-10.137	-10.137	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.052	-0.032	21.962	-0.332	-0.332	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.892	-0.935	25.789	-9.915	-9.915	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.927	-0.961	28.083	-9.633	-9.633	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.035	-0.031	23.037	-0.266	-0.266	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.913	0.947	21.184	13.250	13.250	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.905	0.957	24.105	10.068	10.068	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.945	0.981	25.828	10.222	10.222	0.000	0.000	0.000	0.000
90	A	90	ASN	0	0.010	0.011	20.277	0.188	0.188	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.147	-0.079	17.051	-0.837	-0.837	0.000	0.000	0.000	0.000
92	A	92	GLU	-2	-1.834	-1.893	19.527	-25.548	-25.548	0.000	0.000	0.000	0.000

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