FMO DATABASE

FMODB ID: Y7KM2

Calculation Name: 2A2L-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2A2L

Chain ID: A

ChEMBL ID:

UniProt ID: Q48422

Base Structure: X-ray

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	145
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1203757.018878
FMO2-HF: Nuclear repulsion	1149041.044004
FMO2-HF: Total energy	-54715.974874
FMO2-MP2: Total energy	-54872.364422

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-24.695	-22.304	0.212	-1.182	-1.423	-0.007

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.864 / q_NPA : 0.919

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	4	MET	0	0.001	0.011	3.113	-5.500	-3.138	0.213	-1.181	-1.395	-0.007
4	A	5	ASN	0	0.017	0.001	5.355	3.196	3.225	-0.001	-0.001	-0.028	0.000
5	A	6	LYS	1	0.981	0.982	7.971	23.683	23.683	0.000	0.000	0.000	0.000
6	A	7	SER	0	-0.016	-0.003	11.207	1.571	1.571	0.000	0.000	0.000	0.000
7	A	8	GLN	0	-0.001	-0.003	12.299	-1.897	-1.897	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.003	0.008	14.295	0.875	0.875	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.027	-0.014	16.912	-0.351	-0.351	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.005	0.014	19.668	-0.075	-0.075	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.012	-0.026	23.133	-0.075	-0.075	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.014	0.025	26.429	0.098	0.098	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.037	0.004	30.073	0.027	0.027	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.031	0.006	32.603	0.135	0.135	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.023	0.016	35.879	0.185	0.185	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.064	0.031	34.304	0.203	0.203	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.024	0.001	35.974	0.179	0.179	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.002	-0.016	37.513	0.130	0.130	0.000	0.000	0.000	0.000
19	A	20	GLN	0	-0.021	0.007	39.500	0.330	0.330	0.000	0.000	0.000	0.000
20	A	21	MET	0	-0.022	-0.009	35.146	0.061	0.061	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.027	-0.003	40.351	0.114	0.114	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.059	0.033	42.942	0.149	0.149	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.023	-0.011	42.721	0.170	0.170	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.013	0.001	42.342	0.139	0.139	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.929	-0.976	45.237	-6.278	-6.278	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.942	0.979	48.235	6.424	6.424	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.844	0.896	46.634	6.493	6.493	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.001	-0.008	48.531	0.073	0.073	0.000	0.000	0.000	0.000
29	A	30	THR	0	0.028	0.015	50.177	0.159	0.159	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.912	-0.938	51.542	-6.041	-6.041	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.084	-0.041	49.606	0.058	0.058	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.077	-0.032	53.798	0.069	0.069	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.026	0.000	50.432	0.036	0.036	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.032	0.019	51.978	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.046	-0.052	46.686	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.026	-0.025	44.174	0.051	0.051	0.000	0.000	0.000	0.000
37	A	38	PHE	0	0.032	0.014	38.814	-0.093	-0.093	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.001	-0.021	39.065	0.066	0.066	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.030	-0.014	34.238	-0.108	-0.108	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.045	-0.011	31.569	0.068	0.068	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.724	-0.868	29.318	-10.734	-10.734	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.961	0.976	19.973	13.939	13.939	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.077	-0.038	25.258	-0.506	-0.506	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.030	-0.010	26.721	0.043	0.043	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.064	-0.046	28.519	0.469	0.469	0.000	0.000	0.000	0.000
46	A	47	THR	0	0.008	-0.007	32.112	-0.089	-0.089	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.043	0.001	32.002	0.018	0.018	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.033	-0.021	35.951	0.198	0.198	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.012	0.001	39.379	-0.107	-0.107	0.000	0.000	0.000	0.000
50	A	51	GLN	0	0.016	0.008	42.206	0.051	0.051	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.836	0.903	45.438	6.030	6.030	0.000	0.000	0.000	0.000
52	A	53	MET	0	0.046	0.073	47.709	0.107	0.107	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.893	-0.947	51.332	-5.869	-5.869	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.908	-0.952	54.561	-5.383	-5.383	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.027	0.012	50.705	0.012	0.012	0.000	0.000	0.000	0.000
56	A	57	PHE	0	0.004	-0.002	51.152	0.004	0.004	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.062	0.019	50.366	-0.142	-0.142	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.016	0.009	49.157	-0.124	-0.124	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.015	0.005	46.641	-0.161	-0.161	0.000	0.000	0.000	0.000
60	A	61	CYS	0	-0.042	-0.017	45.134	-0.129	-0.129	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.854	-0.928	41.882	-7.702	-7.702	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.020	0.009	41.305	-0.220	-0.220	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.016	0.004	40.989	-0.191	-0.191	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.029	0.011	36.851	-0.217	-0.217	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.009	0.006	36.961	-0.515	-0.515	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.789	0.903	36.379	7.122	7.122	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.032	0.024	35.328	-0.220	-0.220	0.000	0.000	0.000	0.000
68	A	69	TRP	0	-0.048	-0.030	30.312	-0.251	-0.251	0.000	0.000	0.000	0.000
69	A	70	SER	0	0.010	-0.018	31.473	-0.334	-0.334	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.016	0.022	31.410	-0.294	-0.294	0.000	0.000	0.000	0.000
71	A	72	CYS	0	-0.086	-0.021	28.200	-0.447	-0.447	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.034	-0.014	27.145	-0.623	-0.623	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.027	-0.034	26.575	-0.441	-0.441	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.882	0.952	21.256	13.384	13.384	0.000	0.000	0.000	0.000
75	A	76	GLN	0	0.002	0.015	27.562	0.118	0.118	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.026	-0.006	30.640	0.095	0.095	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.073	-0.063	34.420	-0.056	-0.056	0.000	0.000	0.000	0.000
78	A	79	HIS	0	0.010	0.003	36.116	0.240	0.240	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.919	-0.945	32.417	-9.356	-9.356	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.006	0.002	32.966	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.013	-0.026	35.470	0.082	0.082	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.001	0.001	37.662	0.137	0.137	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.049	0.019	35.014	0.121	0.121	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.002	0.003	36.479	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.012	-0.006	38.842	0.326	0.326	0.000	0.000	0.000	0.000
86	A	87	PRO	0	0.025	-0.011	41.773	-0.131	-0.131	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.021	-0.007	42.946	0.060	0.060	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.049	0.001	38.848	-0.195	-0.195	0.000	0.000	0.000	0.000
89	A	90	SER	0	0.023	-0.003	34.204	0.011	0.011	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.030	-0.008	31.543	-0.193	-0.193	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.038	-0.006	35.644	0.103	0.103	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.039	0.016	38.663	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.008	0.010	32.146	-0.068	-0.068	0.000	0.000	0.000	0.000
94	A	95	GLN	0	0.054	0.025	35.971	-0.289	-0.289	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.007	-0.004	38.645	0.152	0.152	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.052	-0.021	33.912	-0.118	-0.118	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.016	-0.027	31.127	-0.067	-0.067	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.015	-0.002	34.555	-0.114	-0.114	0.000	0.000	0.000	0.000
99	A	100	GLN	0	-0.039	-0.016	38.076	0.254	0.254	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.879	0.947	33.510	8.985	8.985	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.011	-0.001	32.494	-0.100	-0.100	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.024	-0.005	36.230	0.231	0.231	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.000	-0.005	37.588	-0.149	-0.149	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.053	0.034	39.339	0.102	0.102	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.081	0.060	39.845	-0.100	-0.100	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.051	0.029	39.981	0.188	0.188	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.002	0.018	36.927	0.027	0.027	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.006	-0.008	34.405	-0.056	-0.056	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.010	0.010	29.057	0.017	0.017	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.029	0.010	30.102	0.171	0.171	0.000	0.000	0.000	0.000
111	A	112	ILE	0	-0.034	-0.016	26.060	-0.459	-0.459	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.043	0.009	26.121	0.205	0.205	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.021	-0.018	22.353	-0.177	-0.177	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.939	-0.964	21.284	-13.989	-13.989	0.000	0.000	0.000	0.000
115	A	116	GLN	0	0.013	0.012	20.363	-0.862	-0.862	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.003	0.006	22.572	0.480	0.480	0.000	0.000	0.000	0.000
117	A	118	ILE	0	-0.038	-0.018	24.170	-0.479	-0.479	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.040	0.007	26.264	0.147	0.147	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.041	-0.009	29.231	-0.120	-0.120	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.024	0.021	32.355	0.139	0.139	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.037	0.003	36.150	-0.122	-0.122	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.050	0.009	38.899	0.124	0.124	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.018	-0.026	42.600	-0.087	-0.087	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.006	0.000	45.258	0.053	0.053	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.027	0.030	48.358	0.152	0.152	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.068	-0.048	49.776	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.014	0.011	43.906	-0.111	-0.111	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.826	-0.917	44.743	-6.602	-6.602	0.000	0.000	0.000	0.000
129	A	130	GLN	0	0.024	0.021	45.897	-0.092	-0.092	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.756	-0.894	43.729	-6.976	-6.976	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.024	-0.025	39.580	-0.079	-0.079	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.011	0.004	41.572	-0.139	-0.139	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.005	-0.008	43.359	-0.063	-0.063	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.018	0.009	38.715	-0.099	-0.099	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.041	-0.031	36.336	-0.277	-0.277	0.000	0.000	0.000	0.000
136	A	137	CYS	0	-0.024	0.000	39.251	-0.046	-0.046	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.034	0.010	38.709	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.030	-0.019	33.692	-0.169	-0.169	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.857	-0.918	36.043	-8.098	-8.098	0.000	0.000	0.000	0.000
140	A	141	CYS	0	-0.084	-0.023	38.544	0.031	0.031	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.017	-0.025	29.938	-0.077	-0.077	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.059	-0.043	33.655	-0.073	-0.073	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.032	-0.008	34.658	-0.067	-0.067	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.112	-0.055	35.382	0.201	0.201	0.000	0.000	0.000	0.000
145	A	146	GLU	-2	-1.911	-1.934	32.252	-18.240	-18.240	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)