FMO DATABASE

FMODB ID: RQ7M8

Calculation Name: 1WID-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1WID

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ZWM9

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	117
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-940551.069262
FMO2-HF: Nuclear repulsion	895010.225348
FMO2-HF: Total energy	-45540.843914
FMO2-MP2: Total energy	-45677.574816

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:182:ARG)

Summations of interaction energy for fragment #1(A:182:ARG)

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.
30.769	35.095	0.245	-2.112	-2.46	-0.012

Interaction energy analysis for fragmet #1(A:182:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.810 / q_NPA : 1.897

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	184	ALA	0	-0.006	0.018	3.037	-12.226	-9.917	0.141	-1.171	-1.279	-0.007
97	A	278	ASN	0	-0.014	0.004	2.839	13.561	14.316	0.097	-0.215	-0.638	0.000
98	A	279	GLY	0	-0.025	-0.020	3.484	-17.143	-15.956	0.008	-0.725	-0.470	-0.005
99	A	280	GLN	0	0.006	-0.006	5.218	6.484	6.559	-0.001	-0.001	-0.073	0.000
4	A	185	GLU	-1	-0.926	-0.960	5.592	-73.364	-73.364	0.000	0.000	0.000	0.000
5	A	186	ALA	0	0.012	-0.001	8.001	2.503	2.503	0.000	0.000	0.000	0.000
6	A	187	LEU	0	-0.046	-0.012	11.474	0.368	0.368	0.000	0.000	0.000	0.000
7	A	188	PHE	0	0.018	-0.009	14.128	2.366	2.366	0.000	0.000	0.000	0.000
8	A	189	GLU	-1	-0.928	-0.967	17.316	-34.049	-34.049	0.000	0.000	0.000	0.000
9	A	190	LYS	1	0.857	0.936	19.576	25.823	25.823	0.000	0.000	0.000	0.000
10	A	191	ALA	0	0.064	0.037	23.204	-0.376	-0.376	0.000	0.000	0.000	0.000
11	A	192	VAL	0	-0.052	-0.013	25.821	-0.073	-0.073	0.000	0.000	0.000	0.000
12	A	193	THR	0	0.045	-0.003	27.337	0.560	0.560	0.000	0.000	0.000	0.000
13	A	194	PRO	0	0.031	-0.007	30.892	-0.200	-0.200	0.000	0.000	0.000	0.000
14	A	195	SER	0	-0.012	-0.007	31.845	0.479	0.479	0.000	0.000	0.000	0.000
15	A	196	ASP	-1	-0.813	-0.895	27.819	-21.884	-21.884	0.000	0.000	0.000	0.000
16	A	197	VAL	0	-0.020	-0.011	28.919	-0.366	-0.366	0.000	0.000	0.000	0.000
17	A	198	GLY	0	0.047	0.043	31.529	0.520	0.520	0.000	0.000	0.000	0.000
18	A	199	LYS	1	0.916	0.945	35.281	16.347	16.347	0.000	0.000	0.000	0.000
19	A	200	LEU	0	0.035	0.019	33.915	-0.133	-0.133	0.000	0.000	0.000	0.000
20	A	201	ASN	0	-0.065	-0.028	31.059	-0.604	-0.604	0.000	0.000	0.000	0.000
21	A	202	ARG	1	0.883	0.927	28.786	19.292	19.292	0.000	0.000	0.000	0.000
22	A	203	LEU	0	0.031	0.049	22.068	0.428	0.428	0.000	0.000	0.000	0.000
23	A	204	VAL	0	0.006	-0.003	26.715	0.024	0.024	0.000	0.000	0.000	0.000
24	A	205	ILE	0	-0.002	-0.001	20.341	-0.676	-0.676	0.000	0.000	0.000	0.000
25	A	206	PRO	0	-0.003	0.009	23.402	0.756	0.756	0.000	0.000	0.000	0.000
26	A	207	LYS	1	1.023	0.995	23.617	20.814	20.814	0.000	0.000	0.000	0.000
27	A	208	HIS	0	-0.031	-0.023	22.715	0.090	0.090	0.000	0.000	0.000	0.000
28	A	209	HIS	0	0.035	0.023	19.394	-0.737	-0.737	0.000	0.000	0.000	0.000
29	A	210	ALA	0	-0.016	-0.018	18.782	-1.611	-1.611	0.000	0.000	0.000	0.000
30	A	211	GLU	-1	-0.851	-0.911	20.571	-24.928	-24.928	0.000	0.000	0.000	0.000
31	A	212	LYS	1	0.865	0.935	16.910	28.672	28.672	0.000	0.000	0.000	0.000
32	A	213	HIS	0	0.035	0.026	14.243	-2.726	-2.726	0.000	0.000	0.000	0.000
33	A	214	PHE	0	-0.042	-0.021	14.302	-2.316	-2.316	0.000	0.000	0.000	0.000
34	A	215	PRO	0	0.011	0.025	14.805	1.422	1.422	0.000	0.000	0.000	0.000
35	A	216	LEU	0	0.050	0.022	17.566	0.412	0.412	0.000	0.000	0.000	0.000
36	A	217	PRO	0	-0.020	-0.016	20.014	-0.787	-0.787	0.000	0.000	0.000	0.000
37	A	218	SER	0	0.024	0.009	20.692	1.379	1.379	0.000	0.000	0.000	0.000
38	A	219	SER	0	-0.020	-0.019	22.563	0.462	0.462	0.000	0.000	0.000	0.000
39	A	220	ASN	0	0.006	0.012	24.243	1.784	1.784	0.000	0.000	0.000	0.000
40	A	221	VAL	0	0.030	0.023	25.573	-0.319	-0.319	0.000	0.000	0.000	0.000
41	A	222	SER	0	0.002	-0.017	28.097	0.595	0.595	0.000	0.000	0.000	0.000
42	A	223	VAL	0	0.047	0.028	31.821	0.146	0.146	0.000	0.000	0.000	0.000
43	A	224	LYS	1	0.837	0.926	29.062	20.903	20.903	0.000	0.000	0.000	0.000
44	A	225	GLY	0	0.050	0.038	27.641	-0.136	-0.136	0.000	0.000	0.000	0.000
45	A	226	VAL	0	-0.004	-0.008	21.195	-0.168	-0.168	0.000	0.000	0.000	0.000
46	A	227	LEU	0	-0.053	-0.036	20.815	0.795	0.795	0.000	0.000	0.000	0.000
47	A	228	LEU	0	0.033	0.022	17.728	-0.886	-0.886	0.000	0.000	0.000	0.000
48	A	229	ASN	0	-0.006	-0.013	14.462	3.417	3.417	0.000	0.000	0.000	0.000
49	A	230	PHE	0	0.034	0.007	13.854	-1.902	-1.902	0.000	0.000	0.000	0.000
50	A	231	GLU	-1	-0.826	-0.915	8.920	-55.184	-55.184	0.000	0.000	0.000	0.000
51	A	232	ASP	-1	-0.841	-0.934	12.571	-33.077	-33.077	0.000	0.000	0.000	0.000
52	A	233	VAL	0	0.067	0.028	11.610	-1.310	-1.310	0.000	0.000	0.000	0.000
53	A	234	ASN	0	-0.053	-0.022	12.889	0.377	0.377	0.000	0.000	0.000	0.000
54	A	235	GLY	0	0.028	0.030	13.379	1.916	1.916	0.000	0.000	0.000	0.000
55	A	236	LYS	1	0.893	0.934	14.413	31.581	31.581	0.000	0.000	0.000	0.000
56	A	237	VAL	0	0.019	0.008	13.913	-2.182	-2.182	0.000	0.000	0.000	0.000
57	A	238	TRP	0	-0.069	-0.032	16.103	3.323	3.323	0.000	0.000	0.000	0.000
58	A	239	ARG	1	0.961	0.979	17.569	28.333	28.333	0.000	0.000	0.000	0.000
59	A	240	PHE	0	-0.032	-0.007	19.210	1.959	1.959	0.000	0.000	0.000	0.000
60	A	241	ARG	1	0.924	0.958	21.875	21.210	21.210	0.000	0.000	0.000	0.000
61	A	242	TYR	0	0.071	0.043	21.506	0.540	0.540	0.000	0.000	0.000	0.000
62	A	243	SER	0	-0.018	-0.020	24.564	0.722	0.722	0.000	0.000	0.000	0.000
63	A	244	TYR	0	0.054	0.034	27.282	-0.352	-0.352	0.000	0.000	0.000	0.000
64	A	245	TRP	0	0.030	-0.001	30.006	0.737	0.737	0.000	0.000	0.000	0.000
65	A	246	ASN	0	0.002	-0.009	31.883	0.024	0.024	0.000	0.000	0.000	0.000
66	A	247	SER	0	0.013	0.023	33.266	-0.220	-0.220	0.000	0.000	0.000	0.000
67	A	248	SER	0	0.012	-0.010	32.164	0.301	0.301	0.000	0.000	0.000	0.000
68	A	249	GLN	0	-0.014	0.002	28.264	-0.328	-0.328	0.000	0.000	0.000	0.000
69	A	250	SER	0	-0.019	-0.001	27.609	-0.810	-0.810	0.000	0.000	0.000	0.000
70	A	251	TYR	0	-0.015	-0.011	24.235	0.541	0.541	0.000	0.000	0.000	0.000
71	A	252	VAL	0	-0.025	-0.011	25.798	-0.429	-0.429	0.000	0.000	0.000	0.000
72	A	253	LEU	0	0.020	0.007	20.246	-0.400	-0.400	0.000	0.000	0.000	0.000
73	A	254	THR	0	-0.035	-0.021	24.879	0.939	0.939	0.000	0.000	0.000	0.000
74	A	255	LYS	1	0.948	0.964	23.925	24.154	24.154	0.000	0.000	0.000	0.000
75	A	256	GLY	0	0.018	0.005	24.086	-0.838	-0.838	0.000	0.000	0.000	0.000
76	A	257	TRP	0	0.048	0.026	22.121	-0.615	-0.615	0.000	0.000	0.000	0.000
77	A	258	SER	0	0.030	0.009	25.365	-0.246	-0.246	0.000	0.000	0.000	0.000
78	A	259	ARG	1	0.861	0.938	24.687	22.807	22.807	0.000	0.000	0.000	0.000
79	A	260	PHE	0	0.044	0.024	19.166	0.266	0.266	0.000	0.000	0.000	0.000
80	A	261	VAL	0	0.020	0.002	23.594	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	262	LYS	1	0.913	0.961	26.396	19.454	19.454	0.000	0.000	0.000	0.000
82	A	263	GLU	-1	-0.820	-0.927	23.323	-23.288	-23.288	0.000	0.000	0.000	0.000
83	A	264	LYS	1	0.846	0.932	19.879	27.167	27.167	0.000	0.000	0.000	0.000
84	A	265	ASN	0	-0.039	-0.005	24.453	0.771	0.771	0.000	0.000	0.000	0.000
85	A	266	LEU	0	-0.002	0.021	23.646	0.354	0.354	0.000	0.000	0.000	0.000
86	A	267	ARG	1	0.934	0.959	27.033	20.060	20.060	0.000	0.000	0.000	0.000
87	A	268	ALA	0	-0.008	-0.014	29.087	-0.547	-0.547	0.000	0.000	0.000	0.000
88	A	269	GLY	0	0.009	0.014	30.063	0.457	0.457	0.000	0.000	0.000	0.000
89	A	270	ASP	-1	-0.789	-0.864	25.112	-23.669	-23.669	0.000	0.000	0.000	0.000
90	A	271	VAL	0	-0.052	-0.039	21.421	0.188	0.188	0.000	0.000	0.000	0.000
91	A	272	VAL	0	-0.014	-0.009	20.220	-0.792	-0.792	0.000	0.000	0.000	0.000
92	A	273	SER	0	-0.028	-0.017	15.959	-0.355	-0.355	0.000	0.000	0.000	0.000
93	A	274	PHE	0	0.010	0.004	15.164	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	275	SER	0	0.036	0.021	9.705	-0.315	-0.315	0.000	0.000	0.000	0.000
95	A	276	ARG	1	0.964	0.969	8.022	56.990	56.990	0.000	0.000	0.000	0.000
96	A	277	SER	0	0.040	0.024	4.988	-7.410	-7.410	0.000	0.000	0.000	0.000
100	A	281	ASP	-1	-0.865	-0.922	8.513	-39.198	-39.198	0.000	0.000	0.000	0.000
101	A	282	GLN	0	-0.073	-0.032	9.372	-3.806	-3.806	0.000	0.000	0.000	0.000
102	A	283	GLN	0	-0.027	-0.016	8.561	6.495	6.495	0.000	0.000	0.000	0.000
103	A	284	LEU	0	-0.024	-0.018	9.632	-3.636	-3.636	0.000	0.000	0.000	0.000
104	A	285	TYR	0	-0.024	-0.009	6.792	-2.985	-2.985	0.000	0.000	0.000	0.000
105	A	286	ILE	0	-0.057	-0.022	12.103	1.350	1.350	0.000	0.000	0.000	0.000
106	A	287	GLY	0	0.027	0.022	15.144	-0.722	-0.722	0.000	0.000	0.000	0.000
107	A	288	TRP	0	-0.034	-0.023	16.363	0.638	0.638	0.000	0.000	0.000	0.000
108	A	289	LYS	1	0.920	0.960	18.169	30.598	30.598	0.000	0.000	0.000	0.000
109	A	290	SER	0	0.040	-0.005	21.552	1.005	1.005	0.000	0.000	0.000	0.000
110	A	291	ARG	1	0.912	0.961	24.985	22.339	22.339	0.000	0.000	0.000	0.000
111	A	292	SER	0	0.034	0.016	26.921	0.515	0.515	0.000	0.000	0.000	0.000
112	A	293	GLY	0	-0.070	-0.038	28.478	0.685	0.685	0.000	0.000	0.000	0.000
113	A	294	SER	0	-0.038	-0.040	30.010	0.233	0.233	0.000	0.000	0.000	0.000
114	A	295	ASP	-1	-0.959	-0.979	26.669	-21.446	-21.446	0.000	0.000	0.000	0.000
115	A	296	LEU	0	-0.023	-0.012	26.098	-0.617	-0.617	0.000	0.000	0.000	0.000
116	A	297	ASP	-1	-0.874	-0.920	27.241	-20.366	-20.366	0.000	0.000	0.000	0.000
117	A	298	ALA	-1	-0.986	-0.971	23.089	-25.873	-25.873	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:182:ARG)