FMO DATABASE

FMODB ID: LR829

Calculation Name: 1XOU-B-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XOU

Chain ID: B

ChEMBL ID:

UniProt ID: Q47184

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	84
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-467799.36607
FMO2-HF: Nuclear repulsion	434952.740772
FMO2-HF: Total energy	-32846.625297
FMO2-MP2: Total energy	-32944.896355

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:2:GLY)

Summations of interaction energy for fragment #1(B:2:GLY)

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.
54.846	58.676	0.689	-1.935	-2.584	-0.019

Interaction energy analysis for fragmet #1(B:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.900 / q_NPA : 0.939

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	B	4	VAL	0	0.069	0.045	3.868	4.725	5.586	-0.001	-0.358	-0.502	-0.001
4	B	5	SER	0	0.009	-0.003	2.495	-7.704	-5.319	0.689	-1.416	-1.658	-0.018
5	B	6	GLN	0	0.023	0.009	3.508	7.795	8.379	0.001	-0.161	-0.424	0.000
6	B	7	THR	0	-0.017	-0.008	5.541	8.289	8.289	0.000	0.000	0.000	0.000
7	B	8	ARG	1	1.018	1.009	7.568	30.931	30.931	0.000	0.000	0.000	0.000
8	B	9	ASN	0	0.015	-0.006	7.329	4.363	4.363	0.000	0.000	0.000	0.000
9	B	10	LYS	1	0.970	0.986	9.291	32.270	32.270	0.000	0.000	0.000	0.000
10	B	11	GLU	-1	-0.863	-0.929	11.549	-21.746	-21.746	0.000	0.000	0.000	0.000
11	B	12	LEU	0	-0.062	-0.033	12.289	1.931	1.931	0.000	0.000	0.000	0.000
12	B	13	LEU	0	0.003	0.001	12.131	1.455	1.455	0.000	0.000	0.000	0.000
13	B	14	ASP	-1	-0.839	-0.895	15.374	-15.534	-15.534	0.000	0.000	0.000	0.000
14	B	15	LYS	1	0.922	0.953	15.153	21.031	21.031	0.000	0.000	0.000	0.000
15	B	16	LYS	1	0.926	0.974	16.528	19.014	19.014	0.000	0.000	0.000	0.000
16	B	17	ILE	0	0.055	0.034	18.244	0.756	0.756	0.000	0.000	0.000	0.000
17	B	18	ARG	1	0.890	0.926	20.861	15.885	15.885	0.000	0.000	0.000	0.000
18	B	19	SER	0	-0.058	-0.037	22.420	0.720	0.720	0.000	0.000	0.000	0.000
19	B	20	GLU	-1	-0.876	-0.940	23.906	-12.213	-12.213	0.000	0.000	0.000	0.000
20	B	21	ILE	0	-0.051	-0.022	24.876	0.547	0.547	0.000	0.000	0.000	0.000
21	B	22	GLU	-1	-0.848	-0.926	27.359	-10.369	-10.369	0.000	0.000	0.000	0.000
22	B	23	ALA	0	-0.037	-0.007	28.481	0.440	0.440	0.000	0.000	0.000	0.000
23	B	24	ILE	0	0.033	0.013	28.418	0.429	0.429	0.000	0.000	0.000	0.000
24	B	25	LYS	1	0.838	0.894	30.732	10.791	10.791	0.000	0.000	0.000	0.000
25	B	26	LYS	1	0.922	0.976	31.003	10.504	10.504	0.000	0.000	0.000	0.000
26	B	27	ILE	0	0.040	0.028	33.453	0.258	0.258	0.000	0.000	0.000	0.000
27	B	28	ILE	0	-0.017	-0.018	34.775	0.280	0.280	0.000	0.000	0.000	0.000
28	B	29	ALA	0	-0.025	-0.006	37.822	0.244	0.244	0.000	0.000	0.000	0.000
29	B	30	GLU	-1	-0.921	-0.966	37.524	-8.482	-8.482	0.000	0.000	0.000	0.000
30	B	31	PHE	0	-0.019	-0.024	39.017	0.206	0.206	0.000	0.000	0.000	0.000
31	B	32	ASP	-1	-0.903	-0.928	42.261	-6.834	-6.834	0.000	0.000	0.000	0.000
32	B	33	VAL	0	0.076	0.042	44.286	0.163	0.163	0.000	0.000	0.000	0.000
33	B	34	VAL	0	-0.038	-0.002	43.078	0.169	0.169	0.000	0.000	0.000	0.000
34	B	35	LYS	1	0.842	0.917	45.518	7.182	7.182	0.000	0.000	0.000	0.000
35	B	36	GLU	-1	-0.881	-0.946	48.424	-6.428	-6.428	0.000	0.000	0.000	0.000
36	B	37	SER	0	0.004	-0.009	48.565	0.149	0.149	0.000	0.000	0.000	0.000
37	B	38	VAL	0	-0.020	-0.010	49.952	0.137	0.137	0.000	0.000	0.000	0.000
38	B	39	ASN	0	-0.049	-0.014	51.882	0.077	0.077	0.000	0.000	0.000	0.000
39	B	40	GLU	-1	-0.905	-0.957	53.550	-5.956	-5.956	0.000	0.000	0.000	0.000
40	B	41	LEU	0	-0.054	-0.029	52.793	0.131	0.131	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.012	-0.026	55.711	0.112	0.112	0.000	0.000	0.000	0.000
42	B	43	GLU	-1	-0.875	-0.917	58.021	-5.224	-5.224	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.852	0.919	57.535	5.723	5.723	0.000	0.000	0.000	0.000
44	B	45	ALA	0	-0.009	-0.012	59.374	0.095	0.095	0.000	0.000	0.000	0.000
45	B	46	LYS	1	0.790	0.891	61.350	5.306	5.306	0.000	0.000	0.000	0.000
46	B	47	THR	0	-0.020	-0.015	64.520	0.085	0.085	0.000	0.000	0.000	0.000
47	B	48	ASP	-1	-0.857	-0.929	61.716	-5.211	-5.211	0.000	0.000	0.000	0.000
48	B	49	PRO	0	0.025	0.002	62.655	-0.076	-0.076	0.000	0.000	0.000	0.000
49	B	50	GLN	0	0.001	-0.005	59.452	-0.105	-0.105	0.000	0.000	0.000	0.000
50	B	51	ALA	0	-0.036	-0.017	58.220	-0.121	-0.121	0.000	0.000	0.000	0.000
51	B	52	ALA	0	0.041	0.014	57.920	-0.097	-0.097	0.000	0.000	0.000	0.000
52	B	53	GLU	-1	-0.894	-0.944	57.902	-5.611	-5.611	0.000	0.000	0.000	0.000
53	B	54	LYS	0	0.008	0.018	54.383	-0.083	-0.083	0.000	0.000	0.000	0.000
54	B	55	LEU	0	-0.001	0.006	53.741	-0.133	-0.133	0.000	0.000	0.000	0.000
55	B	56	ASN	0	-0.012	-0.006	54.212	-0.104	-0.104	0.000	0.000	0.000	0.000
56	B	57	LYS	1	0.845	0.909	52.563	5.747	5.747	0.000	0.000	0.000	0.000
57	B	58	LEU	0	0.025	0.019	48.394	-0.149	-0.149	0.000	0.000	0.000	0.000
58	B	59	ILE	0	0.001	0.005	49.865	-0.136	-0.136	0.000	0.000	0.000	0.000
59	B	60	GLU	-1	-0.850	-0.889	51.107	-5.973	-5.973	0.000	0.000	0.000	0.000
60	B	61	GLY	0	0.047	0.022	48.151	-0.103	-0.103	0.000	0.000	0.000	0.000
61	B	62	TYR	0	-0.001	-0.016	43.478	-0.234	-0.234	0.000	0.000	0.000	0.000
62	B	63	THR	0	-0.091	-0.060	46.775	-0.054	-0.054	0.000	0.000	0.000	0.000
63	B	64	TYR	0	-0.054	-0.040	47.536	-0.052	-0.052	0.000	0.000	0.000	0.000
64	B	65	GLY	0	0.012	0.023	47.291	-0.024	-0.024	0.000	0.000	0.000	0.000
65	B	66	GLU	-1	-0.838	-0.943	42.924	-7.346	-7.346	0.000	0.000	0.000	0.000
66	B	67	GLU	-1	-0.885	-0.942	41.983	-7.368	-7.368	0.000	0.000	0.000	0.000
67	B	68	ARG	1	0.825	0.917	41.748	7.019	7.019	0.000	0.000	0.000	0.000
68	B	69	LYS	1	0.865	0.941	40.593	7.001	7.001	0.000	0.000	0.000	0.000
69	B	70	LEU	0	-0.017	-0.013	37.244	-0.303	-0.303	0.000	0.000	0.000	0.000
70	B	71	TYR	0	-0.003	0.008	36.991	-0.292	-0.292	0.000	0.000	0.000	0.000
71	B	72	ASP	-1	-0.802	-0.890	37.458	-7.964	-7.964	0.000	0.000	0.000	0.000
72	B	73	SER	0	-0.050	-0.011	34.422	-0.377	-0.377	0.000	0.000	0.000	0.000
73	B	74	ALA	0	-0.037	-0.025	32.929	-0.374	-0.374	0.000	0.000	0.000	0.000
74	B	75	LEU	0	0.019	0.018	32.733	-0.356	-0.356	0.000	0.000	0.000	0.000
75	B	76	SER	0	0.017	-0.017	33.630	-0.320	-0.320	0.000	0.000	0.000	0.000
76	B	77	LYS	1	0.833	0.922	28.957	9.875	9.875	0.000	0.000	0.000	0.000
77	B	78	ILE	0	-0.004	0.001	28.867	-0.448	-0.448	0.000	0.000	0.000	0.000
78	B	79	GLU	-1	-0.884	-0.953	29.983	-9.137	-9.137	0.000	0.000	0.000	0.000
79	B	80	LYS	1	0.938	0.973	27.498	10.628	10.628	0.000	0.000	0.000	0.000
80	B	81	LEU	0	-0.022	-0.017	24.375	-0.407	-0.407	0.000	0.000	0.000	0.000
81	B	82	ILE	0	-0.027	-0.011	26.257	-0.297	-0.297	0.000	0.000	0.000	0.000
82	B	83	GLU	-1	-0.980	-0.980	28.148	-11.113	-11.113	0.000	0.000	0.000	0.000
83	B	84	THR	0	-0.118	-0.060	23.511	-0.267	-0.267	0.000	0.000	0.000	0.000
84	B	85	LEU	-1	-0.996	-0.979	22.756	-12.492	-12.492	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:GLY)