FMO DATABASE

FMODB ID: 24Y3R

Calculation Name: 2A4H-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2A4H

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VVJ7

Base Structure: SolutionNMR

Registration Date: 2025-10-03

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	125
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-909782.665049
FMO2-HF: Nuclear repulsion	859766.285692
FMO2-HF: Total energy	-50016.379357
FMO2-MP2: Total energy	-50162.871928

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:53:MET)

Summations of interaction energy for fragment #1(A:53: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.
-73.018	-67.406	0.927	-3.044	-3.494	-0.02

Interaction energy analysis for fragmet #1(A:53:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.866 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	55	SER	0	-0.007	-0.005	3.338	10.310	12.662	-0.013	-1.088	-1.250	-0.002
4	A	56	HIS	0	0.011	0.013	4.209	0.371	0.613	-0.001	-0.038	-0.203	0.000
5	A	57	HIS	0	0.013	0.004	2.504	-8.847	-7.546	0.845	-0.962	-1.184	-0.009
6	A	58	HIS	0	-0.037	-0.005	3.084	-17.000	-15.283	0.096	-0.956	-0.857	-0.009
7	A	59	HIS	0	0.024	0.003	5.557	-3.766	-3.766	0.000	0.000	0.000	0.000
8	A	60	HIS	0	0.019	-0.003	6.144	-0.697	-0.697	0.000	0.000	0.000	0.000
9	A	61	HIS	0	0.016	0.011	7.874	-0.732	-0.732	0.000	0.000	0.000	0.000
10	A	62	LEU	0	-0.037	-0.018	4.850	-0.808	-0.808	0.000	0.000	0.000	0.000
11	A	63	ASP	-1	-0.870	-0.940	5.426	-38.256	-38.256	0.000	0.000	0.000	0.000
12	A	64	GLN	0	-0.054	-0.016	7.865	2.978	2.978	0.000	0.000	0.000	0.000
13	A	65	GLN	0	-0.001	0.000	10.853	1.335	1.335	0.000	0.000	0.000	0.000
14	A	66	PRO	0	-0.050	-0.018	13.322	0.838	0.838	0.000	0.000	0.000	0.000
15	A	67	ALA	0	0.037	0.010	16.816	0.314	0.314	0.000	0.000	0.000	0.000
16	A	68	ALA	0	0.031	0.008	19.333	0.663	0.663	0.000	0.000	0.000	0.000
17	A	69	GLN	0	-0.015	0.007	21.946	-0.585	-0.585	0.000	0.000	0.000	0.000
18	A	70	ARG	1	0.870	0.928	18.086	16.133	16.133	0.000	0.000	0.000	0.000
19	A	71	THR	0	0.011	0.020	20.458	-0.282	-0.282	0.000	0.000	0.000	0.000
20	A	72	TYR	0	-0.084	-0.071	20.094	-1.153	-1.153	0.000	0.000	0.000	0.000
21	A	73	ALA	0	0.061	0.034	20.086	0.486	0.486	0.000	0.000	0.000	0.000
22	A	74	LYS	1	0.927	0.972	22.060	12.969	12.969	0.000	0.000	0.000	0.000
23	A	75	ALA	0	0.035	0.020	24.722	-0.244	-0.244	0.000	0.000	0.000	0.000
24	A	76	ILE	0	-0.045	-0.030	27.508	0.310	0.310	0.000	0.000	0.000	0.000
25	A	77	LEU	0	0.029	0.035	30.626	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	78	GLU	-1	-0.842	-0.897	32.126	-9.775	-9.775	0.000	0.000	0.000	0.000
27	A	79	VAL	0	0.027	0.001	35.267	0.131	0.131	0.000	0.000	0.000	0.000
28	A	80	CYS	0	0.077	0.060	39.055	0.197	0.197	0.000	0.000	0.000	0.000
29	A	81	THR	0	-0.056	-0.028	42.242	0.210	0.210	0.000	0.000	0.000	0.000
30	A	83	LYS	1	0.875	0.947	43.062	7.351	7.351	0.000	0.000	0.000	0.000
31	A	84	PHE	0	-0.062	-0.030	46.465	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	85	ARG	1	0.986	0.988	48.604	5.857	5.857	0.000	0.000	0.000	0.000
33	A	86	ALA	0	0.006	0.017	47.208	0.079	0.079	0.000	0.000	0.000	0.000
34	A	87	TYR	0	0.067	0.015	43.061	-0.083	-0.083	0.000	0.000	0.000	0.000
35	A	88	PRO	0	0.041	0.032	45.782	-0.159	-0.159	0.000	0.000	0.000	0.000
36	A	89	GLN	0	0.043	0.004	44.222	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	90	ILE	0	0.008	0.010	40.156	-0.065	-0.065	0.000	0.000	0.000	0.000
38	A	91	GLN	0	0.019	-0.009	42.186	-0.107	-0.107	0.000	0.000	0.000	0.000
39	A	92	ALA	0	0.038	0.039	44.041	0.004	0.004	0.000	0.000	0.000	0.000
40	A	93	PHE	0	0.041	0.019	37.897	0.021	0.021	0.000	0.000	0.000	0.000
41	A	94	ILE	0	-0.020	-0.015	39.387	-0.056	-0.056	0.000	0.000	0.000	0.000
42	A	95	GLN	0	-0.030	-0.025	41.722	0.010	0.010	0.000	0.000	0.000	0.000
43	A	96	SER	0	-0.008	0.014	43.982	0.089	0.089	0.000	0.000	0.000	0.000
44	A	97	GLY	0	0.034	0.025	41.851	0.035	0.035	0.000	0.000	0.000	0.000
45	A	98	ARG	1	0.872	0.930	39.428	7.123	7.123	0.000	0.000	0.000	0.000
46	A	99	PRO	0	0.022	-0.003	35.966	-0.169	-0.169	0.000	0.000	0.000	0.000
47	A	100	ALA	0	0.005	0.017	35.468	-0.244	-0.244	0.000	0.000	0.000	0.000
48	A	101	LYS	1	0.899	0.968	36.405	8.362	8.362	0.000	0.000	0.000	0.000
49	A	102	PHE	0	-0.003	-0.002	31.696	-0.159	-0.159	0.000	0.000	0.000	0.000
50	A	103	PRO	0	0.054	0.042	29.284	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	104	ASN	0	-0.014	-0.005	25.393	-0.464	-0.464	0.000	0.000	0.000	0.000
52	A	105	LEU	0	-0.039	-0.023	28.028	-0.251	-0.251	0.000	0.000	0.000	0.000
53	A	106	GLN	0	-0.030	-0.011	30.799	0.369	0.369	0.000	0.000	0.000	0.000
54	A	107	ILE	0	-0.021	-0.011	32.655	0.267	0.267	0.000	0.000	0.000	0.000
55	A	108	LYS	1	0.896	0.943	33.079	9.556	9.556	0.000	0.000	0.000	0.000
56	A	109	TYR	0	0.039	0.008	36.324	0.039	0.039	0.000	0.000	0.000	0.000
57	A	110	VAL	0	-0.056	-0.020	36.121	0.030	0.030	0.000	0.000	0.000	0.000
58	A	111	ARG	1	0.958	0.961	38.609	8.124	8.124	0.000	0.000	0.000	0.000
59	A	112	GLY	0	0.061	0.017	40.767	0.216	0.216	0.000	0.000	0.000	0.000
60	A	113	LEU	0	-0.011	0.011	36.372	0.021	0.021	0.000	0.000	0.000	0.000
61	A	114	ASP	-1	-0.836	-0.921	37.615	-8.432	-8.432	0.000	0.000	0.000	0.000
62	A	115	PRO	0	-0.042	-0.038	37.971	-0.152	-0.152	0.000	0.000	0.000	0.000
63	A	116	VAL	0	0.012	0.024	31.956	-0.055	-0.055	0.000	0.000	0.000	0.000
64	A	117	VAL	0	-0.008	0.005	30.530	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	118	LYS	1	0.892	0.947	28.012	10.307	10.307	0.000	0.000	0.000	0.000
66	A	119	LEU	0	0.035	0.023	24.293	0.157	0.157	0.000	0.000	0.000	0.000
67	A	120	LEU	0	-0.075	-0.050	22.765	-0.249	-0.249	0.000	0.000	0.000	0.000
68	A	121	ASP	-1	-0.882	-0.933	17.005	-18.621	-18.621	0.000	0.000	0.000	0.000
69	A	122	ALA	0	0.049	0.025	19.503	0.410	0.410	0.000	0.000	0.000	0.000
70	A	123	SER	0	-0.020	-0.027	19.662	0.516	0.516	0.000	0.000	0.000	0.000
71	A	124	GLY	0	0.012	0.006	21.724	0.395	0.395	0.000	0.000	0.000	0.000
72	A	125	LYS	1	0.889	0.948	16.265	18.834	18.834	0.000	0.000	0.000	0.000
73	A	126	VAL	0	0.000	-0.002	22.068	0.371	0.371	0.000	0.000	0.000	0.000
74	A	127	GLN	0	-0.006	-0.009	17.803	0.419	0.419	0.000	0.000	0.000	0.000
75	A	128	GLU	-1	-0.828	-0.894	21.864	-12.572	-12.572	0.000	0.000	0.000	0.000
76	A	129	THR	0	-0.004	-0.014	25.153	0.318	0.318	0.000	0.000	0.000	0.000
77	A	130	LEU	0	0.002	0.009	28.450	0.121	0.121	0.000	0.000	0.000	0.000
78	A	131	SER	0	-0.010	-0.008	31.514	0.205	0.205	0.000	0.000	0.000	0.000
79	A	132	ILE	0	-0.011	-0.027	34.834	0.070	0.070	0.000	0.000	0.000	0.000
80	A	133	THR	0	-0.058	-0.034	37.407	0.227	0.227	0.000	0.000	0.000	0.000
81	A	134	LYS	1	0.954	0.958	39.949	7.943	7.943	0.000	0.000	0.000	0.000
82	A	135	TRP	0	-0.050	-0.008	30.896	0.097	0.097	0.000	0.000	0.000	0.000
83	A	136	ASN	0	0.038	0.026	36.622	-0.156	-0.156	0.000	0.000	0.000	0.000
84	A	137	THR	0	-0.008	-0.012	38.573	0.162	0.162	0.000	0.000	0.000	0.000
85	A	138	ASP	-1	-0.863	-0.940	38.995	-7.866	-7.866	0.000	0.000	0.000	0.000
86	A	139	THR	0	0.090	0.061	35.405	-0.101	-0.101	0.000	0.000	0.000	0.000
87	A	140	VAL	0	-0.063	-0.025	34.480	-0.311	-0.311	0.000	0.000	0.000	0.000
88	A	141	GLU	-1	-0.896	-0.971	34.372	-8.407	-8.407	0.000	0.000	0.000	0.000
89	A	142	GLU	-1	-0.867	-0.951	33.746	-9.216	-9.216	0.000	0.000	0.000	0.000
90	A	143	PHE	0	-0.017	0.012	27.704	-0.352	-0.352	0.000	0.000	0.000	0.000
91	A	144	PHE	0	0.002	-0.025	29.584	-0.385	-0.385	0.000	0.000	0.000	0.000
92	A	145	GLU	-1	-0.918	-0.943	29.626	-9.878	-9.878	0.000	0.000	0.000	0.000
93	A	146	THR	0	0.054	0.009	29.606	-0.306	-0.306	0.000	0.000	0.000	0.000
94	A	147	HIS	1	0.846	0.929	25.401	11.213	11.213	0.000	0.000	0.000	0.000
95	A	148	LEU	0	-0.023	-0.005	24.767	-0.612	-0.612	0.000	0.000	0.000	0.000
96	A	149	ALA	0	0.036	0.029	24.176	0.181	0.181	0.000	0.000	0.000	0.000
97	A	150	LYS	1	0.802	0.888	26.274	10.114	10.114	0.000	0.000	0.000	0.000
98	A	151	ASP	-1	-0.843	-0.939	25.782	-11.866	-11.866	0.000	0.000	0.000	0.000
99	A	152	GLY	0	-0.008	-0.001	28.752	0.082	0.082	0.000	0.000	0.000	0.000
100	A	153	ALA	0	-0.069	-0.044	32.378	0.146	0.146	0.000	0.000	0.000	0.000
101	A	154	GLY	0	0.059	0.051	29.447	0.082	0.082	0.000	0.000	0.000	0.000
102	A	155	LYS	1	0.874	0.924	26.312	11.070	11.070	0.000	0.000	0.000	0.000
103	A	156	ASN	0	-0.006	-0.002	22.992	-0.065	-0.065	0.000	0.000	0.000	0.000
104	A	157	SER	0	-0.019	-0.005	25.244	-0.199	-0.199	0.000	0.000	0.000	0.000
105	A	158	TYR	0	0.075	0.042	28.307	-0.153	-0.153	0.000	0.000	0.000	0.000
106	A	159	SER	0	-0.080	-0.048	29.106	0.225	0.225	0.000	0.000	0.000	0.000
107	A	160	VAL	0	-0.044	-0.021	28.754	0.330	0.330	0.000	0.000	0.000	0.000
108	A	161	VAL	0	0.051	0.031	29.980	-0.156	-0.156	0.000	0.000	0.000	0.000
109	A	162	GLU	-1	-0.990	-0.988	27.129	-11.616	-11.616	0.000	0.000	0.000	0.000
110	A	163	ASP	-1	-1.011	-1.010	24.067	-12.886	-12.886	0.000	0.000	0.000	0.000
111	A	164	ALA	0	0.010	0.009	26.157	0.148	0.148	0.000	0.000	0.000	0.000
112	A	165	ASP	-1	-0.959	-0.991	29.369	-10.050	-10.050	0.000	0.000	0.000	0.000
113	A	166	GLY	0	-0.068	-0.025	31.478	0.198	0.198	0.000	0.000	0.000	0.000
114	A	167	ASP	-1	-0.993	-1.000	35.276	-7.998	-7.998	0.000	0.000	0.000	0.000
115	A	168	ASP	-1	-0.938	-0.977	33.108	-9.721	-9.721	0.000	0.000	0.000	0.000
116	A	169	ASP	-1	-0.960	-0.978	35.604	-8.426	-8.426	0.000	0.000	0.000	0.000
117	A	170	GLU	-1	-0.936	-0.948	37.996	-7.193	-7.193	0.000	0.000	0.000	0.000
118	A	171	ASP	-1	-0.938	-0.978	41.851	-7.349	-7.349	0.000	0.000	0.000	0.000
119	A	172	TYR	0	-0.101	-0.049	44.218	0.231	0.231	0.000	0.000	0.000	0.000
120	A	173	LEU	0	0.040	0.012	47.224	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	174	ARG	1	0.927	0.962	46.169	6.972	6.972	0.000	0.000	0.000	0.000
122	A	175	THR	0	-0.031	-0.026	49.172	-0.035	-0.035	0.000	0.000	0.000	0.000
123	A	176	ASN	0	-0.029	-0.008	48.899	0.112	0.112	0.000	0.000	0.000	0.000
124	A	177	ARG	1	0.931	0.951	52.064	5.629	5.629	0.000	0.000	0.000	0.000
125	A	178	ILE	-1	-0.899	-0.920	52.407	-5.650	-5.650	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:53:MET)