FMO DATABASE

FMODB ID: 65LGZ

Calculation Name: 1XG2-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XG2

Chain ID: B

ChEMBL ID:

UniProt ID: P14280

Base Structure: X-ray

Registration Date: 2025-10-06

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	149
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1329758.078336
FMO2-HF: Nuclear repulsion	1272142.187074
FMO2-HF: Total energy	-57615.891263
FMO2-MP2: Total energy	-57782.785946

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(B:0:PHE)

Summations of interaction energy for fragment #1(B:0:PHE)

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.
-85.028	-82.478	0.288	-1.371	-1.466	-0.01

Interaction energy analysis for fragmet #1(B:0:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.811 / q_NPA : 0.893

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	B	2	ASN	0	-0.018	-0.022	3.111	-8.838	-6.288	0.288	-1.371	-1.466	-0.010
4	B	3	HIS	0	0.067	0.034	5.222	0.180	0.180	0.000	0.000	0.000	0.000
5	B	4	LEU	0	0.040	0.035	6.295	3.397	3.397	0.000	0.000	0.000	0.000
6	B	5	ILE	0	0.009	0.004	8.164	2.654	2.654	0.000	0.000	0.000	0.000
7	B	6	SER	0	-0.055	-0.038	8.051	2.666	2.666	0.000	0.000	0.000	0.000
8	B	7	GLU	-1	-0.945	-0.975	9.952	-20.110	-20.110	0.000	0.000	0.000	0.000
9	B	8	ILE	0	0.018	-0.003	12.555	1.786	1.786	0.000	0.000	0.000	0.000
10	B	9	CYS	0	0.045	0.035	13.401	0.364	0.364	0.000	0.000	0.000	0.000
11	B	10	PRO	0	-0.035	-0.020	13.117	1.211	1.211	0.000	0.000	0.000	0.000
12	B	11	LYS	1	0.870	0.944	15.602	18.613	18.613	0.000	0.000	0.000	0.000
13	B	12	THR	0	-0.039	-0.011	18.043	0.584	0.584	0.000	0.000	0.000	0.000
14	B	13	ARG	1	0.849	0.917	20.118	11.148	11.148	0.000	0.000	0.000	0.000
15	B	14	ASN	0	-0.043	-0.030	21.360	-0.332	-0.332	0.000	0.000	0.000	0.000
16	B	15	PRO	0	0.032	0.020	16.383	-0.589	-0.589	0.000	0.000	0.000	0.000
17	B	16	SER	0	0.007	0.002	16.240	-1.339	-1.339	0.000	0.000	0.000	0.000
18	B	17	LEU	0	-0.020	-0.006	17.618	-0.633	-0.633	0.000	0.000	0.000	0.000
19	B	19	LEU	0	0.016	0.011	10.613	-0.603	-0.603	0.000	0.000	0.000	0.000
20	B	20	GLN	0	-0.027	-0.015	14.029	-0.287	-0.287	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.002	0.006	16.423	-0.050	-0.050	0.000	0.000	0.000	0.000
22	B	22	LEU	0	0.018	0.009	12.502	-0.370	-0.370	0.000	0.000	0.000	0.000
23	B	23	GLU	-1	-0.933	-0.971	10.391	-29.117	-29.117	0.000	0.000	0.000	0.000
24	B	24	SER	0	-0.112	-0.062	12.502	0.380	0.380	0.000	0.000	0.000	0.000
25	B	25	ASP	-1	-0.762	-0.859	13.388	-21.897	-21.897	0.000	0.000	0.000	0.000
26	B	26	PRO	0	-0.007	-0.011	12.139	-2.344	-2.344	0.000	0.000	0.000	0.000
27	B	27	ARG	1	0.896	0.938	11.027	18.459	18.459	0.000	0.000	0.000	0.000
28	B	28	SER	0	0.067	0.068	9.468	-2.033	-2.033	0.000	0.000	0.000	0.000
29	B	29	ALA	0	-0.014	-0.019	5.016	-0.363	-0.363	0.000	0.000	0.000	0.000
30	B	30	SER	0	-0.126	-0.073	6.836	-0.224	-0.224	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.801	0.897	9.671	24.714	24.714	0.000	0.000	0.000	0.000
32	B	32	ASP	-1	-0.788	-0.886	10.651	-21.267	-21.267	0.000	0.000	0.000	0.000
33	B	33	LEU	0	0.073	0.017	13.009	-0.021	-0.021	0.000	0.000	0.000	0.000
34	B	34	LYS	1	0.896	0.959	15.208	14.509	14.509	0.000	0.000	0.000	0.000
35	B	35	GLY	0	-0.029	-0.019	15.627	0.661	0.661	0.000	0.000	0.000	0.000
36	B	36	LEU	0	-0.005	-0.010	10.936	0.442	0.442	0.000	0.000	0.000	0.000
37	B	37	GLY	0	0.051	0.042	15.355	0.670	0.670	0.000	0.000	0.000	0.000
38	B	38	GLN	0	-0.028	-0.032	18.839	0.867	0.867	0.000	0.000	0.000	0.000
39	B	39	PHE	0	-0.011	0.004	17.346	0.582	0.582	0.000	0.000	0.000	0.000
40	B	40	SER	0	0.019	-0.011	17.826	0.323	0.323	0.000	0.000	0.000	0.000
41	B	41	ILE	0	-0.001	0.005	20.196	0.607	0.607	0.000	0.000	0.000	0.000
42	B	42	ASP	-1	-0.876	-0.915	22.307	-12.987	-12.987	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.029	-0.018	19.834	0.628	0.628	0.000	0.000	0.000	0.000
44	B	44	ALA	0	0.033	0.024	23.257	0.513	0.513	0.000	0.000	0.000	0.000
45	B	45	GLN	0	0.020	0.000	25.617	0.416	0.416	0.000	0.000	0.000	0.000
46	B	46	ALA	0	-0.033	-0.016	26.067	0.523	0.523	0.000	0.000	0.000	0.000
47	B	47	SER	0	0.011	0.003	26.647	0.333	0.333	0.000	0.000	0.000	0.000
48	B	48	ALA	0	0.048	0.044	28.598	0.406	0.406	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.892	0.936	30.659	10.764	10.764	0.000	0.000	0.000	0.000
50	B	50	GLN	0	-0.103	-0.048	29.793	0.227	0.227	0.000	0.000	0.000	0.000
51	B	51	THR	0	0.020	-0.009	31.915	0.313	0.313	0.000	0.000	0.000	0.000
52	B	52	SER	0	0.039	0.035	34.471	0.316	0.316	0.000	0.000	0.000	0.000
53	B	53	LYS	1	0.944	0.963	34.688	9.431	9.431	0.000	0.000	0.000	0.000
54	B	54	ILE	0	-0.026	-0.002	34.113	0.223	0.223	0.000	0.000	0.000	0.000
55	B	55	ILE	0	0.045	0.035	37.582	0.233	0.233	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.021	0.026	40.586	0.254	0.254	0.000	0.000	0.000	0.000
57	B	57	SER	0	-0.044	-0.027	41.366	0.295	0.295	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.006	-0.012	40.178	0.190	0.190	0.000	0.000	0.000	0.000
59	B	59	THR	0	-0.005	-0.024	43.999	0.225	0.225	0.000	0.000	0.000	0.000
60	B	60	ASN	0	-0.059	-0.029	46.208	0.259	0.259	0.000	0.000	0.000	0.000
61	B	61	GLN	0	-0.080	-0.020	45.223	0.019	0.019	0.000	0.000	0.000	0.000
62	B	62	ALA	0	0.013	0.012	48.364	0.063	0.063	0.000	0.000	0.000	0.000
63	B	63	THR	0	-0.035	-0.032	50.244	0.035	0.035	0.000	0.000	0.000	0.000
64	B	64	ASP	-1	-0.820	-0.918	52.149	-6.057	-6.057	0.000	0.000	0.000	0.000
65	B	65	PRO	0	0.014	-0.002	52.176	-0.120	-0.120	0.000	0.000	0.000	0.000
66	B	66	LYS	1	0.891	0.965	50.470	6.189	6.189	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.004	-0.010	46.198	-0.104	-0.104	0.000	0.000	0.000	0.000
68	B	68	LYS	1	0.905	0.961	47.353	6.165	6.165	0.000	0.000	0.000	0.000
69	B	69	GLY	0	0.024	0.021	47.901	-0.096	-0.096	0.000	0.000	0.000	0.000
70	B	70	ARG	1	0.804	0.901	44.834	6.843	6.843	0.000	0.000	0.000	0.000
71	B	71	TYR	0	0.038	-0.003	42.892	-0.128	-0.128	0.000	0.000	0.000	0.000
72	B	72	GLU	-1	-0.914	-0.963	43.309	-7.201	-7.201	0.000	0.000	0.000	0.000
73	B	73	THR	0	0.041	0.017	42.991	-0.067	-0.067	0.000	0.000	0.000	0.000
74	B	74	CYS	0	-0.112	-0.022	37.282	0.195	0.195	0.000	0.000	0.000	0.000
75	B	75	SER	0	-0.084	-0.037	39.555	-0.314	-0.314	0.000	0.000	0.000	0.000
76	B	76	GLU	-1	-0.927	-0.967	40.499	-7.213	-7.213	0.000	0.000	0.000	0.000
77	B	77	ASN	0	0.031	0.003	38.029	-0.247	-0.247	0.000	0.000	0.000	0.000
78	B	78	TYR	0	-0.057	-0.078	32.963	-0.483	-0.483	0.000	0.000	0.000	0.000
79	B	79	ALA	0	-0.055	-0.015	35.910	-0.275	-0.275	0.000	0.000	0.000	0.000
80	B	80	ASP	-1	-0.830	-0.908	36.902	-8.239	-8.239	0.000	0.000	0.000	0.000
81	B	81	ALA	0	0.008	0.018	32.641	-0.247	-0.247	0.000	0.000	0.000	0.000
82	B	82	ILE	0	-0.077	-0.047	32.251	-0.479	-0.479	0.000	0.000	0.000	0.000
83	B	83	ASP	-1	-0.885	-0.933	32.539	-9.009	-9.009	0.000	0.000	0.000	0.000
84	B	84	SER	0	-0.051	-0.038	32.648	-0.135	-0.135	0.000	0.000	0.000	0.000
85	B	85	LEU	0	0.000	-0.018	26.749	-0.340	-0.340	0.000	0.000	0.000	0.000
86	B	86	GLY	0	-0.011	-0.013	28.676	-0.366	-0.366	0.000	0.000	0.000	0.000
87	B	87	GLN	0	-0.028	-0.015	30.317	-0.015	-0.015	0.000	0.000	0.000	0.000
88	B	88	ALA	0	0.029	0.029	26.801	-0.154	-0.154	0.000	0.000	0.000	0.000
89	B	89	LYS	1	0.854	0.923	23.575	12.880	12.880	0.000	0.000	0.000	0.000
90	B	90	GLN	0	0.016	0.016	26.519	-0.185	-0.185	0.000	0.000	0.000	0.000
91	B	91	PHE	0	0.029	0.025	28.403	-0.082	-0.082	0.000	0.000	0.000	0.000
92	B	92	LEU	0	0.038	0.037	20.629	-0.152	-0.152	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.067	-0.053	23.960	-0.545	-0.545	0.000	0.000	0.000	0.000
94	B	94	SER	0	-0.072	-0.055	25.439	-0.061	-0.061	0.000	0.000	0.000	0.000
95	B	95	GLY	0	-0.055	-0.020	24.848	0.081	0.081	0.000	0.000	0.000	0.000
96	B	96	ASP	-1	-0.839	-0.878	25.879	-10.064	-10.064	0.000	0.000	0.000	0.000
97	B	97	TYR	0	0.044	-0.007	22.546	-0.233	-0.233	0.000	0.000	0.000	0.000
98	B	98	ASN	0	0.013	0.018	26.131	-0.087	-0.087	0.000	0.000	0.000	0.000
99	B	99	SER	0	-0.015	-0.038	29.460	0.176	0.176	0.000	0.000	0.000	0.000
100	B	100	LEU	0	-0.055	-0.019	23.021	0.029	0.029	0.000	0.000	0.000	0.000
101	B	101	ASN	0	-0.004	0.007	25.850	0.325	0.325	0.000	0.000	0.000	0.000
102	B	102	ILE	0	0.028	0.020	27.912	0.125	0.125	0.000	0.000	0.000	0.000
103	B	103	TYR	0	-0.019	-0.012	30.512	0.213	0.213	0.000	0.000	0.000	0.000
104	B	104	ALA	0	-0.016	-0.012	26.440	0.042	0.042	0.000	0.000	0.000	0.000
105	B	105	SER	0	-0.013	-0.015	28.495	-0.060	-0.060	0.000	0.000	0.000	0.000
106	B	106	ALA	0	0.021	0.014	30.700	0.136	0.136	0.000	0.000	0.000	0.000
107	B	107	ALA	0	-0.031	-0.025	29.691	0.152	0.152	0.000	0.000	0.000	0.000
108	B	108	PHE	0	-0.037	-0.019	27.194	-0.063	-0.063	0.000	0.000	0.000	0.000
109	B	109	ASP	-1	-0.861	-0.944	30.623	-9.201	-9.201	0.000	0.000	0.000	0.000
110	B	110	GLY	0	-0.018	0.022	34.155	0.306	0.306	0.000	0.000	0.000	0.000
111	B	111	ALA	0	-0.047	-0.023	32.180	0.180	0.180	0.000	0.000	0.000	0.000
112	B	112	GLY	0	0.044	0.023	33.958	0.194	0.194	0.000	0.000	0.000	0.000
113	B	113	THR	0	0.036	0.008	35.439	0.293	0.293	0.000	0.000	0.000	0.000
114	B	115	GLU	-1	-0.754	-0.881	35.142	-8.654	-8.654	0.000	0.000	0.000	0.000
115	B	116	ASP	-1	-0.869	-0.929	38.523	-7.941	-7.941	0.000	0.000	0.000	0.000
116	B	117	SER	0	-0.074	-0.054	41.041	0.308	0.308	0.000	0.000	0.000	0.000
117	B	118	PHE	0	-0.122	-0.084	41.378	0.272	0.272	0.000	0.000	0.000	0.000
118	B	119	GLU	-1	-0.897	-0.921	43.010	-7.226	-7.226	0.000	0.000	0.000	0.000
119	B	120	GLY	0	-0.031	-0.002	44.800	0.206	0.206	0.000	0.000	0.000	0.000
120	B	121	PRO	0	-0.016	0.022	47.079	-0.068	-0.068	0.000	0.000	0.000	0.000
121	B	122	PRO	0	-0.028	-0.025	48.604	0.108	0.108	0.000	0.000	0.000	0.000
122	B	123	ASN	0	0.059	0.004	44.082	-0.005	-0.005	0.000	0.000	0.000	0.000
123	B	124	ILE	0	0.073	0.059	38.176	0.095	0.095	0.000	0.000	0.000	0.000
124	B	125	PRO	0	-0.039	-0.015	40.437	-0.036	-0.036	0.000	0.000	0.000	0.000
125	B	126	THR	0	0.025	-0.003	35.779	-0.126	-0.126	0.000	0.000	0.000	0.000
126	B	127	GLN	0	-0.017	-0.010	35.311	-0.068	-0.068	0.000	0.000	0.000	0.000
127	B	128	LEU	0	0.012	0.015	34.729	-0.243	-0.243	0.000	0.000	0.000	0.000
128	B	129	HIS	1	0.865	0.915	34.003	8.916	8.916	0.000	0.000	0.000	0.000
129	B	130	GLN	0	-0.032	-0.032	30.245	-0.027	-0.027	0.000	0.000	0.000	0.000
130	B	131	ALA	0	-0.051	-0.020	30.427	-0.413	-0.413	0.000	0.000	0.000	0.000
131	B	132	ASP	-1	-0.719	-0.849	30.884	-9.337	-9.337	0.000	0.000	0.000	0.000
132	B	133	LEU	0	0.013	0.013	29.265	-0.253	-0.253	0.000	0.000	0.000	0.000
133	B	134	LYS	1	0.919	0.971	25.289	11.759	11.759	0.000	0.000	0.000	0.000
134	B	135	LEU	0	-0.014	-0.008	26.298	-0.580	-0.580	0.000	0.000	0.000	0.000
135	B	136	GLU	-1	-0.798	-0.893	27.451	-10.454	-10.454	0.000	0.000	0.000	0.000
136	B	137	ASP	-1	-0.852	-0.939	23.486	-12.730	-12.730	0.000	0.000	0.000	0.000
137	B	138	LEU	0	-0.067	-0.041	21.699	-0.727	-0.727	0.000	0.000	0.000	0.000
138	B	139	CYS	0	-0.042	-0.018	22.992	-0.390	-0.390	0.000	0.000	0.000	0.000
139	B	140	ASP	-1	-0.813	-0.905	22.784	-13.305	-13.305	0.000	0.000	0.000	0.000
140	B	141	ILE	0	-0.021	-0.007	17.541	-0.506	-0.506	0.000	0.000	0.000	0.000
141	B	142	VAL	0	-0.036	-0.016	19.782	-0.506	-0.506	0.000	0.000	0.000	0.000
142	B	143	LEU	0	0.016	0.025	22.155	-0.119	-0.119	0.000	0.000	0.000	0.000
143	B	144	VAL	0	0.000	0.014	17.689	-0.073	-0.073	0.000	0.000	0.000	0.000
144	B	145	ILE	0	-0.014	-0.018	16.607	-0.328	-0.328	0.000	0.000	0.000	0.000
145	B	146	SER	0	-0.102	-0.070	19.101	0.153	0.153	0.000	0.000	0.000	0.000
146	B	147	ASN	0	0.017	0.002	21.670	0.656	0.656	0.000	0.000	0.000	0.000
147	B	148	LEU	0	-0.060	-0.024	15.174	-0.109	-0.109	0.000	0.000	0.000	0.000
148	B	149	LEU	0	-0.094	-0.042	18.351	-0.569	-0.569	0.000	0.000	0.000	0.000
149	B	150	PRO	-1	-0.921	-0.949	19.433	-12.289	-12.289	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:0:PHE)