FMO DATABASE

FMODB ID: 64YLZ

Calculation Name: 1WG4-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1WG4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9D0B0

Base Structure: SolutionNMR

Registration Date: 2025-10-05

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	98
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-682658.881069
FMO2-HF: Nuclear repulsion	643654.804451
FMO2-HF: Total energy	-39004.076617
FMO2-MP2: Total energy	-39114.951393

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:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-21.909	-20.226	-0.018	-0.832	-0.834	-0.005

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / q_NPA : 0.910

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	SER	0	0.038	0.019	3.839	6.736	8.419	-0.018	-0.832	-0.834	-0.005
4	A	4	GLY	0	0.090	0.038	6.310	-0.024	-0.024	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.052	-0.036	9.560	0.856	0.856	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.004	-0.001	12.821	-0.287	-0.287	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.014	0.011	16.270	0.593	0.593	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.029	0.020	14.490	0.335	0.335	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.027	0.019	15.396	0.611	0.611	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.042	0.032	16.201	-1.030	-1.030	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.076	-0.054	13.297	0.737	0.737	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.968	0.984	15.504	14.541	14.541	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.907	0.948	7.105	29.518	29.518	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.036	-0.030	13.087	-1.050	-1.050	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.887	-0.935	15.612	-13.332	-13.332	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.008	-0.017	17.758	0.451	0.451	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.820	0.871	17.604	14.086	14.086	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.029	-0.015	18.731	0.843	0.843	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.034	-0.011	19.787	-0.707	-0.707	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.024	0.010	20.063	0.338	0.338	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.023	-0.010	22.937	-0.057	-0.057	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.022	-0.005	26.236	0.255	0.255	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.053	-0.024	21.744	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.017	0.018	24.240	0.345	0.345	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.004	0.000	25.743	-0.427	-0.427	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.002	-0.021	25.040	-0.273	-0.273	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.027	-0.007	22.217	-0.579	-0.579	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.004	-0.004	17.517	-0.651	-0.651	0.000	0.000	0.000	0.000
29	A	29	TRP	0	0.066	0.012	9.920	-0.604	-0.604	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.058	-0.022	12.126	-2.366	-2.366	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.816	-0.916	13.722	-17.767	-17.767	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.033	0.003	16.326	0.260	0.260	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.898	0.948	7.702	34.684	34.684	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.934	-0.972	11.874	-25.442	-25.442	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.016	-0.005	14.167	0.355	0.355	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.022	-0.013	16.087	0.818	0.818	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.860	0.930	7.542	31.650	31.650	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.931	-0.950	14.692	-15.675	-15.675	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.082	-0.014	17.712	0.614	0.614	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.044	0.019	15.209	0.480	0.480	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.910	-0.940	8.470	-36.486	-36.486	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.015	-0.017	9.970	1.429	1.429	0.000	0.000	0.000	0.000
43	A	43	CYS	0	-0.079	-0.035	8.150	-3.352	-3.352	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.034	-0.024	8.729	-2.229	-2.229	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.007	-0.023	11.163	0.846	0.846	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.940	-0.955	12.702	-19.090	-19.090	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.006	-0.015	15.552	0.498	0.498	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.041	-0.007	18.875	0.446	0.446	0.000	0.000	0.000	0.000
49	A	49	LYS	1	1.008	0.991	22.172	11.347	11.347	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.950	-0.972	25.631	-10.531	-10.531	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.062	0.028	26.260	0.258	0.258	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.016	-0.001	23.352	0.092	0.092	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.032	0.007	20.052	-0.474	-0.474	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.071	-0.011	16.321	0.914	0.914	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.024	0.009	13.937	-1.428	-1.428	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.824	-0.916	13.753	-16.645	-16.645	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.021	-0.017	12.917	-1.733	-1.733	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.005	0.009	9.762	0.450	0.450	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.871	0.948	14.086	19.643	19.643	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.914	0.951	17.797	11.769	11.769	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.899	-0.953	21.118	-12.491	-12.491	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.830	-0.932	15.919	-18.446	-18.446	0.000	0.000	0.000	0.000
63	A	63	MET	0	-0.002	0.022	19.145	0.198	0.198	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.878	-0.938	20.446	-11.226	-11.226	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.005	-0.007	21.447	0.852	0.852	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.043	0.014	19.629	0.428	0.428	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.061	-0.027	21.779	0.484	0.484	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.911	0.964	24.567	11.313	11.313	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.895	0.956	23.994	12.567	12.567	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.002	-0.005	20.085	0.100	0.100	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.976	-0.977	24.789	-10.582	-10.582	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.842	-0.911	27.707	-10.063	-10.063	0.000	0.000	0.000	0.000
73	A	73	THR	0	0.010	0.010	24.624	-0.144	-0.144	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.912	0.954	26.611	10.654	10.654	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.015	0.028	19.289	-0.100	-0.100	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.834	0.891	22.641	12.808	12.808	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.001	0.007	21.635	-0.529	-0.529	0.000	0.000	0.000	0.000
78	A	78	HIS	0	0.050	0.009	19.834	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.890	-0.930	21.766	-11.819	-11.819	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.044	-0.014	24.613	0.565	0.565	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.863	-0.908	26.272	-10.826	-10.826	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.041	-0.030	26.195	-0.437	-0.437	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.056	-0.030	26.960	0.450	0.450	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.015	0.002	27.362	-0.363	-0.363	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.022	0.022	22.539	0.195	0.195	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.857	0.910	26.606	10.398	10.398	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.036	0.018	22.120	-0.410	-0.410	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.001	0.004	24.632	0.373	0.373	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.037	0.019	24.210	-0.471	-0.471	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.851	-0.918	23.221	-12.653	-12.653	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.902	0.943	25.701	10.296	10.296	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.018	-0.001	28.908	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.023	-0.007	30.876	-0.046	-0.046	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.015	0.024	31.670	-0.115	-0.115	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.029	0.008	31.452	0.244	0.244	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.042	-0.015	34.309	0.236	0.236	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.051	-0.040	36.230	0.024	0.024	0.000	0.000	0.000	0.000
98	A	98	GLY	-1	-0.923	-0.939	37.287	-7.867	-7.867	0.000	0.000	0.000	0.000

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