FMO DATABASE

FMODB ID: G84K1

Calculation Name: 1J8B-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1J8B

Chain ID: A

ChEMBL ID:

UniProt ID: P44711

Base Structure: X-ray

Registration Date: 2025-10-03

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	92
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-550396.616908
FMO2-HF: Nuclear repulsion	513099.624876
FMO2-HF: Total energy	-37296.992032
FMO2-MP2: Total energy	-37399.707231

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:7:LEU)

Summations of interaction energy for fragment #1(A:7:LEU)

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.
1.978	7.173	1.233	-2.438	-3.989	-0.02

Interaction energy analysis for fragmet #1(A:7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.911 / q_NPA : 0.941

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	9	GLY	0	0.083	0.047	3.828	5.647	8.202	-0.027	-1.249	-1.278	-0.005
4	A	10	LEU	0	0.041	0.023	4.659	-4.212	-4.053	-0.001	-0.008	-0.150	0.000
6	A	12	LYS	1	0.923	0.989	4.660	50.668	50.890	-0.001	-0.042	-0.179	0.000
7	A	13	GLN	0	-0.005	-0.019	2.552	-5.147	-2.979	1.263	-1.138	-2.293	-0.015
10	A	16	GLN	0	-0.003	-0.007	5.200	-3.521	-3.430	-0.001	-0.001	-0.089	0.000
5	A	11	MET	0	0.086	0.033	7.175	-0.139	-0.139	0.000	0.000	0.000	0.000
8	A	14	ALA	0	0.028	0.022	5.677	2.179	2.179	0.000	0.000	0.000	0.000
9	A	15	GLN	0	0.023	0.004	9.370	2.223	2.223	0.000	0.000	0.000	0.000
11	A	17	MET	0	0.006	0.005	8.444	1.193	1.193	0.000	0.000	0.000	0.000
12	A	18	GLN	0	0.035	0.026	10.247	1.527	1.527	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.918	-0.964	11.401	-23.704	-23.704	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.867	0.927	9.750	24.288	24.288	0.000	0.000	0.000	0.000
15	A	21	MET	0	0.032	0.024	12.613	0.666	0.666	0.000	0.000	0.000	0.000
16	A	22	GLN	0	-0.054	-0.026	15.203	0.558	0.558	0.000	0.000	0.000	0.000
17	A	23	LYS	1	0.886	0.932	14.240	18.001	18.001	0.000	0.000	0.000	0.000
18	A	24	MET	0	0.001	0.009	16.055	0.894	0.894	0.000	0.000	0.000	0.000
19	A	25	GLN	0	0.028	0.004	17.839	0.808	0.808	0.000	0.000	0.000	0.000
20	A	26	GLU	-1	-0.888	-0.943	20.319	-13.538	-13.538	0.000	0.000	0.000	0.000
21	A	27	GLU	-1	-0.929	-0.961	18.419	-14.781	-14.781	0.000	0.000	0.000	0.000
22	A	28	ILE	0	-0.007	-0.010	21.106	0.589	0.589	0.000	0.000	0.000	0.000
23	A	29	ALA	0	0.006	0.012	23.786	0.559	0.559	0.000	0.000	0.000	0.000
24	A	30	GLN	0	-0.064	-0.034	24.587	0.834	0.834	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.059	-0.018	25.342	0.429	0.429	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.797	-0.880	28.673	-8.571	-8.571	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.027	-0.005	32.483	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	34	THR	0	-0.022	-0.013	34.928	0.112	0.112	0.000	0.000	0.000	0.000
29	A	35	GLY	0	-0.009	0.007	38.746	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	36	GLU	-1	-0.918	-0.967	40.905	-6.521	-6.521	0.000	0.000	0.000	0.000
31	A	37	SER	0	-0.021	-0.031	44.652	0.005	0.005	0.000	0.000	0.000	0.000
32	A	38	GLY	0	0.058	0.023	48.013	0.054	0.054	0.000	0.000	0.000	0.000
33	A	39	ALA	0	-0.024	-0.013	48.849	0.088	0.088	0.000	0.000	0.000	0.000
34	A	40	GLY	0	-0.029	-0.021	47.359	0.019	0.019	0.000	0.000	0.000	0.000
35	A	41	LEU	0	-0.006	0.015	48.319	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	42	VAL	0	0.028	0.021	46.792	0.027	0.027	0.000	0.000	0.000	0.000
37	A	43	LYS	1	0.802	0.891	43.759	6.393	6.393	0.000	0.000	0.000	0.000
38	A	44	ILE	0	0.008	0.001	40.665	0.018	0.018	0.000	0.000	0.000	0.000
39	A	45	THR	0	-0.050	-0.031	36.524	-0.086	-0.086	0.000	0.000	0.000	0.000
40	A	46	ILE	0	0.005	0.005	34.790	0.048	0.048	0.000	0.000	0.000	0.000
41	A	47	ASN	0	0.032	0.024	30.508	0.053	0.053	0.000	0.000	0.000	0.000
42	A	48	GLY	0	0.066	0.036	28.767	0.175	0.175	0.000	0.000	0.000	0.000
43	A	49	ALA	0	-0.055	-0.027	28.913	0.095	0.095	0.000	0.000	0.000	0.000
44	A	50	HIS	1	0.789	0.886	30.462	9.222	9.222	0.000	0.000	0.000	0.000
45	A	51	ASN	0	-0.010	0.006	33.435	0.267	0.267	0.000	0.000	0.000	0.000
46	A	52	CYS	0	0.000	0.002	35.192	-0.047	-0.047	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.862	0.921	34.025	8.618	8.618	0.000	0.000	0.000	0.000
48	A	54	ARG	1	0.823	0.883	36.311	8.183	8.183	0.000	0.000	0.000	0.000
49	A	55	ILE	0	0.022	0.005	41.464	-0.104	-0.104	0.000	0.000	0.000	0.000
50	A	56	ASP	-1	-0.898	-0.931	44.495	-6.414	-6.414	0.000	0.000	0.000	0.000
51	A	57	ILE	0	0.013	0.002	47.124	-0.049	-0.049	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.829	-0.888	50.566	-5.611	-5.611	0.000	0.000	0.000	0.000
53	A	59	PRO	0	-0.022	-0.029	53.329	0.048	0.048	0.000	0.000	0.000	0.000
54	A	60	SER	0	0.009	-0.003	56.440	0.060	0.060	0.000	0.000	0.000	0.000
55	A	61	LEU	0	-0.028	-0.025	52.912	0.051	0.051	0.000	0.000	0.000	0.000
56	A	62	MET	0	-0.093	-0.047	55.355	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	63	GLU	-1	-0.983	-0.986	58.251	-4.974	-4.974	0.000	0.000	0.000	0.000
58	A	64	ASP	-1	-0.936	-0.963	60.781	-4.872	-4.872	0.000	0.000	0.000	0.000
59	A	65	ASP	-1	-0.918	-0.964	61.041	-5.127	-5.127	0.000	0.000	0.000	0.000
60	A	66	LYS	1	0.820	0.887	57.146	5.368	5.368	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.958	-0.962	56.431	-5.352	-5.352	0.000	0.000	0.000	0.000
62	A	68	MET	0	0.039	0.013	55.799	-0.097	-0.097	0.000	0.000	0.000	0.000
63	A	69	LEU	0	0.004	0.005	52.191	-0.131	-0.131	0.000	0.000	0.000	0.000
64	A	70	GLU	-1	-0.852	-0.919	52.097	-5.771	-5.771	0.000	0.000	0.000	0.000
65	A	71	ASP	-1	-0.874	-0.932	50.925	-5.896	-5.896	0.000	0.000	0.000	0.000
66	A	72	LEU	0	-0.017	-0.011	50.275	-0.161	-0.161	0.000	0.000	0.000	0.000
67	A	73	ILE	0	0.005	0.017	46.970	-0.205	-0.205	0.000	0.000	0.000	0.000
68	A	74	ALA	0	-0.005	0.000	46.279	-0.201	-0.201	0.000	0.000	0.000	0.000
69	A	75	ALA	0	-0.040	-0.023	45.606	-0.177	-0.177	0.000	0.000	0.000	0.000
70	A	76	ALA	0	0.024	0.013	44.608	-0.164	-0.164	0.000	0.000	0.000	0.000
71	A	77	PHE	0	0.004	0.003	39.153	-0.245	-0.245	0.000	0.000	0.000	0.000
72	A	78	ASN	0	-0.010	-0.018	40.602	-0.336	-0.336	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.819	-0.899	40.685	-7.486	-7.486	0.000	0.000	0.000	0.000
74	A	80	ALA	0	0.011	0.001	38.323	-0.203	-0.203	0.000	0.000	0.000	0.000
75	A	81	VAL	0	-0.031	-0.017	36.327	-0.287	-0.287	0.000	0.000	0.000	0.000
76	A	82	ARG	1	0.955	0.988	35.326	7.068	7.068	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.868	0.925	35.115	7.358	7.358	0.000	0.000	0.000	0.000
78	A	84	ALA	0	0.001	0.015	32.301	-0.279	-0.279	0.000	0.000	0.000	0.000
79	A	85	GLU	-1	-0.864	-0.935	30.768	-9.068	-9.068	0.000	0.000	0.000	0.000
80	A	86	GLU	-1	-0.905	-0.955	30.333	-9.511	-9.511	0.000	0.000	0.000	0.000
81	A	87	LEU	0	-0.015	-0.003	27.802	-0.286	-0.286	0.000	0.000	0.000	0.000
82	A	88	GLN	0	-0.020	-0.032	26.483	-0.670	-0.670	0.000	0.000	0.000	0.000
83	A	89	LYS	1	0.919	0.968	25.440	9.230	9.230	0.000	0.000	0.000	0.000
84	A	90	GLU	-1	-0.823	-0.896	25.875	-11.006	-11.006	0.000	0.000	0.000	0.000
85	A	91	LYS	1	0.857	0.901	23.901	10.286	10.286	0.000	0.000	0.000	0.000
86	A	92	MET	0	0.020	0.020	19.739	-0.801	-0.801	0.000	0.000	0.000	0.000
87	A	93	ALA	0	-0.008	0.010	20.930	-0.603	-0.603	0.000	0.000	0.000	0.000
88	A	94	SER	0	-0.047	-0.010	22.146	-0.357	-0.357	0.000	0.000	0.000	0.000
89	A	95	VAL	0	-0.029	-0.022	17.128	-0.368	-0.368	0.000	0.000	0.000	0.000
90	A	96	THR	0	-0.139	-0.089	16.707	-0.818	-0.818	0.000	0.000	0.000	0.000
91	A	97	ALA	0	-0.009	-0.007	18.327	0.319	0.319	0.000	0.000	0.000	0.000
92	A	98	GLY	-1	-0.973	-0.967	17.972	-14.221	-14.221	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LEU)