FMO DATABASE

FMODB ID: 2G61R

Calculation Name: 1XNT-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XNT

Chain ID: A

ChEMBL ID:

UniProt ID: P18887

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	151
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1429046.026381
FMO2-HF: Nuclear repulsion	1369958.037109
FMO2-HF: Total energy	-59087.989272
FMO2-MP2: Total energy	-59258.841437

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.
-54.271	-47.262	4.334	-4.73	-6.611	-0.046

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 : 0.815 / q_NPA : 0.903

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	GLU	-1	-0.839	-0.918	2.272	-61.084	-54.792	4.333	-4.570	-6.055	-0.045
4	A	4	ILE	0	-0.021	0.013	3.815	-3.197	-2.836	0.003	-0.128	-0.236	-0.001
5	A	5	ARG	1	0.861	0.928	4.188	29.304	29.517	-0.001	-0.019	-0.192	0.000
51	A	51	LYS	1	0.863	0.927	4.179	48.574	48.717	-0.001	-0.013	-0.128	0.000
6	A	6	LEU	0	0.036	0.026	5.814	1.352	1.352	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.889	0.941	9.356	19.812	19.812	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.061	0.013	12.015	0.104	0.104	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.014	0.007	15.291	-0.505	-0.505	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.037	-0.013	17.746	0.486	0.486	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.015	-0.025	19.506	0.747	0.747	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.021	-0.008	21.462	-0.414	-0.414	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.013	0.008	23.763	0.505	0.505	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.034	-0.029	25.777	0.390	0.390	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.009	0.008	22.999	-0.222	-0.222	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.839	-0.899	25.017	-9.381	-9.381	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.033	-0.027	25.518	-0.315	-0.315	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.007	-0.001	25.394	-0.318	-0.318	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.030	0.018	23.053	-0.745	-0.745	0.000	0.000	0.000	0.000
20	A	20	CYS	0	0.018	0.039	21.288	-0.258	-0.258	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.078	0.008	19.152	-0.348	-0.348	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.916	-0.960	16.994	-14.720	-14.720	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.039	-0.038	15.898	-0.814	-0.814	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.001	0.013	14.203	-0.493	-0.493	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.046	-0.012	11.030	-1.311	-1.311	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.839	0.914	10.774	15.457	15.457	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.006	0.014	10.648	0.692	0.692	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.877	-0.916	10.347	-19.593	-19.593	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.071	-0.058	13.508	1.108	1.108	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.027	0.016	16.009	0.449	0.449	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.805	0.901	18.020	12.277	12.277	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.909	0.976	17.616	11.884	11.884	0.000	0.000	0.000	0.000
33	A	33	TRP	0	-0.035	-0.019	19.125	0.093	0.093	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.800	0.886	20.587	11.280	11.280	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.061	0.025	24.401	-0.082	-0.082	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.039	-0.015	26.903	0.134	0.134	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.943	0.964	28.911	8.989	8.989	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.038	0.045	31.221	-0.205	-0.205	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.039	-0.018	33.607	0.028	0.028	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.799	-0.873	27.477	-10.328	-10.328	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.885	0.919	31.168	8.667	8.667	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.011	-0.003	29.017	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.001	0.020	24.460	0.168	0.168	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.009	-0.023	23.702	-0.203	-0.203	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.014	-0.002	18.821	0.262	0.262	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.015	0.014	18.486	-0.430	-0.430	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.042	-0.019	14.066	0.141	0.141	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.024	-0.004	14.081	0.889	0.889	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.003	0.002	9.474	-0.646	-0.646	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.982	-1.000	7.448	-30.432	-30.432	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.858	-0.918	10.445	-18.712	-18.712	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.952	-1.003	8.209	-30.718	-30.718	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.059	0.044	10.772	2.034	2.034	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.021	0.019	10.541	-2.264	-2.264	0.000	0.000	0.000	0.000
56	A	56	HIS	0	0.039	0.018	11.110	2.337	2.337	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.073	-0.053	11.365	2.183	2.183	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.034	0.029	11.199	-1.237	-1.237	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.900	-0.963	11.164	-18.912	-18.912	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.011	0.004	12.706	-0.456	-0.456	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.027	0.021	15.469	0.675	0.675	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.028	-0.011	17.994	0.195	0.195	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.715	-0.850	21.461	-11.715	-11.715	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.084	0.048	23.507	0.209	0.209	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.038	-0.032	24.007	0.064	0.064	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.044	-0.013	25.853	-0.138	-0.138	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.020	-0.004	26.191	-0.085	-0.085	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.010	-0.002	19.839	0.021	0.021	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.871	-0.914	22.494	-11.505	-11.505	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.041	-0.027	16.584	-0.331	-0.331	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.031	0.027	20.041	0.064	0.064	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.032	-0.015	16.266	-0.726	-0.726	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.103	0.043	18.125	0.905	0.905	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.018	-0.024	17.827	-0.807	-0.807	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.075	-0.059	18.100	0.879	0.879	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.001	0.000	20.118	0.697	0.697	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.006	0.015	23.097	0.232	0.232	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.027	0.010	24.137	0.428	0.428	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.055	-0.026	23.943	-0.435	-0.435	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.029	0.016	25.462	0.342	0.342	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.800	-0.892	23.709	-11.950	-11.950	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.052	-0.023	25.531	0.230	0.230	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.954	-0.966	25.040	-11.869	-11.869	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.029	-0.015	19.199	-0.517	-0.517	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.883	-0.947	22.086	-13.051	-13.051	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.000	-0.011	22.190	-0.528	-0.528	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.022	0.027	16.161	0.036	0.036	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.025	-0.011	17.807	-0.139	-0.139	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.054	0.021	21.800	0.124	0.124	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.037	-0.032	23.686	-0.309	-0.309	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.013	-0.006	22.298	0.117	0.117	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.033	-0.013	24.523	0.046	0.046	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.024	-0.022	20.345	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.044	0.015	25.868	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.001	-0.009	28.759	0.120	0.120	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.075	0.031	32.042	-0.080	-0.080	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.020	-0.014	34.368	0.227	0.227	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.885	-0.953	29.838	-9.415	-9.415	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.006	-0.012	32.707	0.186	0.186	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.887	0.956	34.169	7.651	7.651	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.022	-0.023	36.232	0.258	0.258	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.047	0.043	33.013	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.028	-0.016	32.617	-0.134	-0.134	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.066	-0.047	27.677	-0.439	-0.439	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.096	0.046	28.061	-0.227	-0.227	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.075	-0.058	22.966	-0.525	-0.525	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.877	0.939	22.706	11.288	11.288	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.042	0.024	17.382	-0.210	-0.210	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.879	0.940	18.125	13.459	13.459	0.000	0.000	0.000	0.000
110	A	110	MET	0	0.057	0.049	13.740	-0.650	-0.650	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.024	-0.023	15.527	1.279	1.279	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.053	0.034	15.356	-1.117	-1.117	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.049	0.006	15.548	0.643	0.643	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.972	-0.988	17.883	-12.778	-12.778	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.819	0.904	19.700	15.455	15.455	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.022	0.013	15.776	0.077	0.077	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.025	0.023	20.233	0.158	0.158	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.995	0.972	19.862	13.592	13.592	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.023	-0.010	20.273	-0.562	-0.562	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.037	0.029	20.247	0.144	0.144	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.032	0.024	16.173	-0.622	-0.622	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.940	-0.959	15.277	-17.676	-17.676	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.814	0.909	16.966	14.763	14.763	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.865	0.937	13.456	20.083	20.083	0.000	0.000	0.000	0.000
125	A	125	TRP	0	0.039	0.004	14.194	1.711	1.711	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.724	-0.837	13.344	-19.433	-19.433	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.804	0.900	14.405	14.960	14.960	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.027	0.022	13.277	0.223	0.223	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.852	0.921	16.358	12.159	12.159	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.003	0.012	15.753	0.046	0.046	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.018	0.003	19.651	0.480	0.480	0.000	0.000	0.000	0.000
132	A	132	CYS	0	-0.032	-0.001	23.276	-0.063	-0.063	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.017	-0.005	24.745	0.378	0.378	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.035	0.002	28.415	-0.079	-0.079	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.071	-0.020	30.997	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	136	TYR	0	0.031	-0.001	27.338	0.175	0.175	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.009	0.012	32.266	0.232	0.232	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.876	0.918	34.286	7.364	7.364	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.840	-0.912	36.571	-7.922	-7.922	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.027	0.005	32.272	-0.089	-0.089	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.050	-0.008	28.381	0.013	0.013	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.034	-0.025	25.698	0.043	0.043	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.070	0.039	23.571	-0.031	-0.031	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.024	0.002	17.895	-0.045	-0.045	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.057	-0.050	18.251	0.132	0.132	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.025	0.001	13.092	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.030	0.004	12.116	0.481	0.481	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.941	0.973	7.639	23.210	23.210	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.030	0.019	8.056	1.598	1.598	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.005	-0.031	6.736	-3.380	-3.380	0.000	0.000	0.000	0.000
151	A	151	SER	-1	-0.861	-0.919	6.767	-34.477	-34.477	0.000	0.000	0.000	0.000

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