FMO DATABASE

FMODB ID: 9QJ62

Calculation Name: 1XOU-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XOU

Chain ID: A

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	72
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-362522.941875
FMO2-HF: Nuclear repulsion	333483.281312
FMO2-HF: Total energy	-29039.660562
FMO2-MP2: Total energy	-29122.090667

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:31:ASP)

Summations of interaction energy for fragment #1(A:31:ASP)

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.
-56.192	-55.627	21.392	-10.276	-11.683	0.081

Interaction energy analysis for fragmet #1(A:31:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.017

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	A	33	ILE	0	0.046	0.040	2.195	-13.695	-8.585	3.270	-3.869	-4.511	0.024
4	A	34	ASP	-1	-0.807	-0.901	2.750	1.757	2.936	1.454	-0.888	-1.746	0.008
5	A	35	LEU	0	0.012	0.007	1.733	-16.739	-23.473	16.606	-5.302	-4.571	0.043
6	A	36	PHE	0	-0.001	0.003	3.249	-10.015	-9.060	0.063	-0.211	-0.807	0.006
7	A	37	ASN	0	-0.007	-0.017	4.912	-1.928	-1.873	-0.001	-0.006	-0.048	0.000
8	A	38	LYS	1	0.837	0.908	5.622	-15.125	-15.125	0.000	0.000	0.000	0.000
9	A	39	LEU	0	0.004	0.000	6.874	-1.273	-1.273	0.000	0.000	0.000	0.000
10	A	40	GLY	0	0.042	0.034	8.922	-1.057	-1.057	0.000	0.000	0.000	0.000
11	A	41	VAL	0	-0.007	-0.010	10.754	-0.544	-0.544	0.000	0.000	0.000	0.000
12	A	42	PHE	0	0.020	0.007	12.115	-0.321	-0.321	0.000	0.000	0.000	0.000
13	A	43	GLN	0	0.006	-0.002	12.761	-0.232	-0.232	0.000	0.000	0.000	0.000
14	A	44	ALA	0	0.009	0.002	14.851	-0.287	-0.287	0.000	0.000	0.000	0.000
15	A	45	ALA	0	-0.001	0.002	16.676	-0.180	-0.180	0.000	0.000	0.000	0.000
16	A	46	ILE	0	0.005	0.002	17.429	-0.152	-0.152	0.000	0.000	0.000	0.000
17	A	47	LEU	0	-0.011	-0.016	17.559	-0.147	-0.147	0.000	0.000	0.000	0.000
18	A	48	MET	0	-0.046	-0.007	20.799	-0.137	-0.137	0.000	0.000	0.000	0.000
19	A	49	PHE	0	0.017	-0.003	22.332	-0.063	-0.063	0.000	0.000	0.000	0.000
20	A	50	ALA	0	-0.002	0.003	23.301	-0.066	-0.066	0.000	0.000	0.000	0.000
21	A	51	TYR	0	-0.004	-0.004	24.346	-0.061	-0.061	0.000	0.000	0.000	0.000
22	A	52	MET	0	-0.011	0.004	26.561	-0.061	-0.061	0.000	0.000	0.000	0.000
23	A	53	TYR	0	0.001	-0.008	27.886	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	54	GLN	0	-0.068	-0.042	29.058	0.009	0.009	0.000	0.000	0.000	0.000
25	A	55	ALA	0	-0.007	-0.012	30.904	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	56	GLN	0	-0.081	-0.046	32.176	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	57	SER	0	-0.052	-0.021	33.182	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	58	ASP	-1	-0.937	-0.965	34.811	0.318	0.318	0.000	0.000	0.000	0.000
29	A	59	LEU	-1	-0.998	-0.971	37.216	0.284	0.284	0.000	0.000	0.000	0.000
30	A	148	ASN	0	0.036	0.000	53.430	0.005	0.005	0.000	0.000	0.000	0.000
31	A	149	LEU	0	0.043	0.034	52.720	0.009	0.009	0.000	0.000	0.000	0.000
32	A	150	THR	0	0.030	0.001	52.161	0.009	0.009	0.000	0.000	0.000	0.000
33	A	151	THR	0	-0.006	0.006	49.398	0.013	0.013	0.000	0.000	0.000	0.000
34	A	152	THR	0	0.059	0.030	48.376	0.013	0.013	0.000	0.000	0.000	0.000
35	A	153	VAL	0	-0.013	0.004	47.314	0.016	0.016	0.000	0.000	0.000	0.000
36	A	154	ASN	0	-0.006	-0.016	47.012	0.024	0.024	0.000	0.000	0.000	0.000
37	A	155	ASN	0	-0.045	-0.018	44.323	0.005	0.005	0.000	0.000	0.000	0.000
38	A	156	SER	0	0.112	0.051	42.892	0.021	0.021	0.000	0.000	0.000	0.000
39	A	157	GLN	0	-0.031	-0.016	42.230	0.014	0.014	0.000	0.000	0.000	0.000
40	A	158	LEU	0	-0.038	-0.026	41.270	0.029	0.029	0.000	0.000	0.000	0.000
41	A	159	GLU	-1	-0.867	-0.928	38.419	0.424	0.424	0.000	0.000	0.000	0.000
42	A	160	ILE	0	-0.023	-0.008	37.324	0.045	0.045	0.000	0.000	0.000	0.000
43	A	161	GLN	0	-0.010	-0.010	37.317	0.065	0.065	0.000	0.000	0.000	0.000
44	A	162	GLN	0	-0.020	-0.005	32.326	0.016	0.016	0.000	0.000	0.000	0.000
45	A	163	MET	0	0.033	0.034	33.074	0.068	0.068	0.000	0.000	0.000	0.000
46	A	164	SER	0	-0.008	0.002	32.459	0.077	0.077	0.000	0.000	0.000	0.000
47	A	165	ASN	0	0.003	-0.015	32.222	0.085	0.085	0.000	0.000	0.000	0.000
48	A	166	THR	0	-0.029	-0.027	28.335	0.072	0.072	0.000	0.000	0.000	0.000
49	A	167	LEU	0	0.014	0.013	27.814	0.100	0.100	0.000	0.000	0.000	0.000
50	A	168	ASN	0	-0.004	0.004	27.844	0.120	0.120	0.000	0.000	0.000	0.000
51	A	169	LEU	0	0.006	0.004	25.049	0.104	0.104	0.000	0.000	0.000	0.000
52	A	170	LEU	0	0.004	0.005	22.389	0.161	0.161	0.000	0.000	0.000	0.000
53	A	171	THR	0	-0.041	-0.039	22.934	0.166	0.166	0.000	0.000	0.000	0.000
54	A	172	SER	0	-0.012	0.016	22.948	0.078	0.078	0.000	0.000	0.000	0.000
55	A	173	ALA	0	0.054	0.033	19.385	0.179	0.179	0.000	0.000	0.000	0.000
56	A	174	ARG	1	0.878	0.936	18.493	-1.423	-1.423	0.000	0.000	0.000	0.000
57	A	175	SER	0	-0.014	-0.031	19.178	0.164	0.164	0.000	0.000	0.000	0.000
58	A	176	ASP	-1	-0.872	-0.927	17.754	2.460	2.460	0.000	0.000	0.000	0.000
59	A	177	MET	0	-0.022	-0.017	11.644	0.552	0.552	0.000	0.000	0.000	0.000
60	A	178	GLN	0	0.011	0.017	14.621	0.371	0.371	0.000	0.000	0.000	0.000
61	A	179	SER	0	-0.002	-0.005	16.709	0.088	0.088	0.000	0.000	0.000	0.000
62	A	180	LEU	0	-0.028	-0.012	10.032	0.215	0.215	0.000	0.000	0.000	0.000
63	A	181	GLN	0	-0.009	0.004	12.129	0.385	0.385	0.000	0.000	0.000	0.000
64	A	182	TYR	0	0.003	0.011	13.207	0.244	0.244	0.000	0.000	0.000	0.000
65	A	183	ARG	1	0.955	0.962	14.494	-3.465	-3.465	0.000	0.000	0.000	0.000
66	A	184	THR	0	-0.045	-0.028	8.184	0.492	0.492	0.000	0.000	0.000	0.000
67	A	185	ILE	0	-0.014	-0.020	11.310	0.143	0.143	0.000	0.000	0.000	0.000
68	A	186	SER	0	-0.020	0.005	12.692	-0.337	-0.337	0.000	0.000	0.000	0.000
69	A	187	GLY	0	0.074	0.042	13.553	-0.262	-0.262	0.000	0.000	0.000	0.000
70	A	188	ILE	0	-0.100	-0.044	7.961	0.328	0.328	0.000	0.000	0.000	0.000
71	A	189	SER	0	-0.128	-0.078	12.129	-0.499	-0.499	0.000	0.000	0.000	0.000
72	A	190	LEU	-1	-0.940	-0.949	15.832	2.249	2.249	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:ASP)