FMO DATABASE

FMODB ID: G8381

Calculation Name: 1WI7-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1WI7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8R550

Base Structure: SolutionNMR

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	68
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-355573.20041
FMO2-HF: Nuclear repulsion	329831.952398
FMO2-HF: Total energy	-25741.248012
FMO2-MP2: Total energy	-25815.743534

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.
-58.414	-57.4	-0.014	-0.398	-0.602	-0.001

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 : 0.851 / q_NPA : 0.913

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	0.017	-0.007	3.841	3.877	4.891	-0.014	-0.398	-0.602	-0.001
4	A	4	GLY	0	0.031	0.030	7.223	0.358	0.358	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.017	-0.001	10.874	0.720	0.720	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.011	-0.026	13.101	0.703	0.703	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.064	0.059	16.804	-0.050	-0.050	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.949	0.968	17.830	15.098	15.098	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.861	0.932	21.228	13.176	13.176	0.000	0.000	0.000	0.000
10	A	10	CYS	0	-0.019	-0.001	24.420	-0.347	-0.347	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.044	-0.014	27.143	0.087	0.087	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.032	0.018	30.605	-0.058	-0.058	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.038	-0.019	33.827	0.137	0.137	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.026	-0.020	35.599	0.297	0.297	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.004	-0.009	37.955	-0.200	-0.200	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.085	-0.054	38.443	0.147	0.147	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.009	-0.002	40.430	-0.060	-0.060	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.012	0.028	40.172	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.012	-0.010	41.937	0.240	0.240	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.046	-0.032	41.799	0.100	0.100	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.964	-0.989	42.210	-7.558	-7.558	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.934	-0.960	38.029	-8.634	-8.634	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.839	-0.897	37.128	-8.520	-8.520	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.085	-0.030	32.228	0.083	0.083	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.896	-0.950	36.793	-7.479	-7.479	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.012	-0.007	34.256	-0.203	-0.203	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.894	0.931	37.408	7.940	7.940	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.036	-0.013	37.125	-0.223	-0.223	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.016	0.002	35.374	0.169	0.169	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.822	-0.909	34.284	-8.886	-8.886	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.071	-0.052	28.035	-0.235	-0.235	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.012	0.022	28.279	0.053	0.053	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.895	-0.948	23.297	-13.592	-13.592	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.007	0.004	23.518	0.182	0.182	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.051	-0.040	22.799	-0.746	-0.746	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.018	-0.009	22.518	-0.681	-0.681	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-1.012	-1.003	24.157	-11.930	-11.930	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.034	-0.005	26.362	-0.056	-0.056	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.906	-0.961	29.825	-9.159	-9.159	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.976	-0.984	30.048	-10.003	-10.003	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.028	0.015	30.454	0.324	0.324	0.000	0.000	0.000	0.000
42	A	42	TRP	0	-0.020	0.003	31.079	0.233	0.233	0.000	0.000	0.000	0.000
43	A	43	TRP	0	-0.020	-0.018	25.512	-0.489	-0.489	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.869	-0.933	27.536	-10.541	-10.541	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.012	-0.023	26.874	-0.617	-0.617	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.045	-0.009	28.026	0.405	0.405	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.035	0.020	29.803	-0.177	-0.177	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.042	-0.033	32.457	0.174	0.174	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.004	-0.002	31.697	0.230	0.230	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.954	0.991	32.712	8.223	8.223	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.012	-0.029	30.418	-0.353	-0.353	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.081	0.044	32.395	0.333	0.333	0.000	0.000	0.000	0.000
53	A	53	MET	0	0.022	0.024	32.458	-0.279	-0.279	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.006	-0.020	28.545	0.234	0.234	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.050	0.040	32.466	-0.302	-0.302	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.010	-0.023	28.993	0.170	0.170	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.005	-0.005	30.978	-0.361	-0.361	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.028	-0.012	33.455	0.281	0.281	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.017	-0.004	28.424	0.121	0.121	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.930	0.969	29.586	10.171	10.171	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.890	-0.961	23.943	-12.209	-12.209	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.045	-0.009	24.409	0.282	0.282	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.022	-0.023	19.567	-0.897	-0.897	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.014	0.012	19.826	0.502	0.502	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.027	-0.013	20.816	0.100	0.100	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.012	-0.001	23.492	0.655	0.655	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.078	-0.056	26.185	-0.149	-0.149	0.000	0.000	0.000	0.000
68	A	68	GLY	-1	-0.924	-0.939	29.230	-9.239	-9.239	0.000	0.000	0.000	0.000

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