FMO DATABASE

FMODB ID: 2MNKR

Calculation Name: 1WHV-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1WHV

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VDG3

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	100
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-660221.569728
FMO2-HF: Nuclear repulsion	622357.21898
FMO2-HF: Total energy	-37864.350747
FMO2-MP2: Total energy	-37977.433204

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:423:GLY)

Summations of interaction energy for fragment #1(A:423: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.
23.834	24.687	-0.013	-0.336	-0.503	-0.001

Interaction energy analysis for fragmet #1(A:423:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.855 / q_NPA : 0.915

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	425	SER	0	0.007	0.009	3.841	2.097	2.950	-0.013	-0.336	-0.503	-0.001
4	A	426	GLY	0	0.047	0.027	7.243	0.972	0.972	0.000	0.000	0.000	0.000
5	A	427	SER	0	-0.043	-0.028	9.126	-2.353	-2.353	0.000	0.000	0.000	0.000
6	A	428	SER	0	-0.002	-0.001	11.519	0.907	0.907	0.000	0.000	0.000	0.000
7	A	429	GLY	0	0.018	0.011	13.461	-0.145	-0.145	0.000	0.000	0.000	0.000
8	A	430	GLY	0	0.026	-0.005	13.902	-1.637	-1.637	0.000	0.000	0.000	0.000
9	A	431	PRO	0	-0.035	0.005	13.681	0.858	0.858	0.000	0.000	0.000	0.000
10	A	432	ASP	-1	-0.872	-0.930	16.732	-14.559	-14.559	0.000	0.000	0.000	0.000
11	A	433	LEU	0	-0.062	-0.031	20.025	-0.282	-0.282	0.000	0.000	0.000	0.000
12	A	434	GLN	0	0.044	0.029	20.747	1.002	1.002	0.000	0.000	0.000	0.000
13	A	435	PRO	0	0.037	0.015	23.958	0.032	0.032	0.000	0.000	0.000	0.000
14	A	436	LYS	1	0.948	0.957	27.025	9.281	9.281	0.000	0.000	0.000	0.000
15	A	437	ARG	1	0.887	0.947	23.455	12.726	12.726	0.000	0.000	0.000	0.000
16	A	438	ASP	-1	-0.872	-0.931	29.686	-9.248	-9.248	0.000	0.000	0.000	0.000
17	A	439	HIS	0	0.005	-0.010	30.008	-0.099	-0.099	0.000	0.000	0.000	0.000
18	A	440	VAL	0	-0.050	-0.013	28.637	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	441	LEU	0	0.024	0.013	31.962	0.058	0.058	0.000	0.000	0.000	0.000
20	A	442	HIS	1	0.843	0.924	30.041	9.812	9.812	0.000	0.000	0.000	0.000
21	A	443	VAL	0	0.020	-0.001	32.817	0.274	0.274	0.000	0.000	0.000	0.000
22	A	444	THR	0	-0.041	-0.009	33.894	-0.290	-0.290	0.000	0.000	0.000	0.000
23	A	445	PHE	0	0.032	0.010	35.171	0.244	0.244	0.000	0.000	0.000	0.000
24	A	446	PRO	0	0.060	0.045	37.684	-0.266	-0.266	0.000	0.000	0.000	0.000
25	A	447	LYS	1	1.011	0.982	37.437	8.009	8.009	0.000	0.000	0.000	0.000
26	A	448	GLU	-1	-1.001	-0.991	38.752	-7.231	-7.231	0.000	0.000	0.000	0.000
27	A	449	TRP	0	-0.006	0.008	39.974	0.060	0.060	0.000	0.000	0.000	0.000
28	A	450	LYS	1	0.936	0.963	39.188	7.135	7.135	0.000	0.000	0.000	0.000
29	A	451	THR	0	0.007	-0.004	36.340	0.050	0.050	0.000	0.000	0.000	0.000
30	A	452	SER	0	0.035	0.009	38.620	0.054	0.054	0.000	0.000	0.000	0.000
31	A	453	ASP	-1	-0.825	-0.901	41.973	-7.254	-7.254	0.000	0.000	0.000	0.000
32	A	454	LEU	0	-0.011	-0.003	36.929	0.070	0.070	0.000	0.000	0.000	0.000
33	A	455	TYR	0	-0.007	-0.015	36.105	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	456	GLN	0	-0.019	-0.015	41.147	0.045	0.045	0.000	0.000	0.000	0.000
35	A	457	LEU	0	-0.035	-0.005	41.414	0.112	0.112	0.000	0.000	0.000	0.000
36	A	458	PHE	0	0.001	-0.026	38.745	0.029	0.029	0.000	0.000	0.000	0.000
37	A	459	SER	0	0.016	0.023	42.152	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	460	ALA	0	-0.025	-0.009	44.540	0.078	0.078	0.000	0.000	0.000	0.000
39	A	461	PHE	0	-0.071	-0.041	40.900	0.033	0.033	0.000	0.000	0.000	0.000
40	A	462	GLY	0	0.025	0.030	43.312	0.013	0.013	0.000	0.000	0.000	0.000
41	A	463	ASN	0	-0.049	-0.029	38.836	-0.056	-0.056	0.000	0.000	0.000	0.000
42	A	464	ILE	0	0.001	0.007	36.294	-0.089	-0.089	0.000	0.000	0.000	0.000
43	A	465	GLN	0	0.008	0.001	30.056	0.109	0.109	0.000	0.000	0.000	0.000
44	A	466	ILE	0	0.003	0.004	33.008	-0.055	-0.055	0.000	0.000	0.000	0.000
45	A	467	SER	0	-0.048	-0.030	26.703	-0.251	-0.251	0.000	0.000	0.000	0.000
46	A	468	TRP	0	0.049	0.008	29.501	0.179	0.179	0.000	0.000	0.000	0.000
47	A	469	ILE	0	-0.101	-0.043	25.546	-0.422	-0.422	0.000	0.000	0.000	0.000
48	A	470	ASP	-1	-0.855	-0.930	27.041	-11.342	-11.342	0.000	0.000	0.000	0.000
49	A	471	ASP	-1	-0.879	-0.939	29.615	-9.047	-9.047	0.000	0.000	0.000	0.000
50	A	472	THR	0	-0.058	-0.031	33.170	0.283	0.283	0.000	0.000	0.000	0.000
51	A	473	SER	0	-0.073	-0.032	30.235	0.088	0.088	0.000	0.000	0.000	0.000
52	A	474	ALA	0	0.041	0.017	30.903	-0.279	-0.279	0.000	0.000	0.000	0.000
53	A	475	PHE	0	-0.070	-0.054	25.821	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	476	VAL	0	0.045	0.034	31.089	0.011	0.011	0.000	0.000	0.000	0.000
55	A	477	SER	0	-0.038	-0.015	31.578	-0.146	-0.146	0.000	0.000	0.000	0.000
56	A	478	LEU	0	0.021	0.012	33.299	0.238	0.238	0.000	0.000	0.000	0.000
57	A	479	SER	0	0.011	-0.001	35.136	-0.224	-0.224	0.000	0.000	0.000	0.000
58	A	480	GLN	0	0.019	0.006	37.349	0.070	0.070	0.000	0.000	0.000	0.000
59	A	481	PRO	0	0.034	0.011	37.827	0.012	0.012	0.000	0.000	0.000	0.000
60	A	482	GLU	-1	-0.892	-0.940	39.089	-7.081	-7.081	0.000	0.000	0.000	0.000
61	A	483	GLN	0	0.021	0.001	40.720	0.144	0.144	0.000	0.000	0.000	0.000
62	A	484	VAL	0	-0.016	-0.001	37.209	0.007	0.007	0.000	0.000	0.000	0.000
63	A	485	GLN	0	0.006	0.004	40.009	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	486	ILE	0	0.024	0.023	43.250	0.095	0.095	0.000	0.000	0.000	0.000
65	A	487	ALA	0	0.029	0.011	40.467	0.064	0.064	0.000	0.000	0.000	0.000
66	A	488	VAL	0	-0.008	-0.008	39.651	0.023	0.023	0.000	0.000	0.000	0.000
67	A	489	ASN	0	-0.022	-0.014	42.191	0.085	0.085	0.000	0.000	0.000	0.000
68	A	490	THR	0	-0.018	-0.010	44.249	0.095	0.095	0.000	0.000	0.000	0.000
69	A	491	SER	0	-0.060	-0.041	42.309	0.009	0.009	0.000	0.000	0.000	0.000
70	A	492	LYS	1	0.895	0.964	44.275	6.888	6.888	0.000	0.000	0.000	0.000
71	A	493	TYR	0	0.028	0.011	46.716	0.039	0.039	0.000	0.000	0.000	0.000
72	A	494	ALA	0	-0.027	-0.003	45.779	0.078	0.078	0.000	0.000	0.000	0.000
73	A	495	GLU	-1	-0.914	-0.954	45.480	-6.542	-6.542	0.000	0.000	0.000	0.000
74	A	496	SER	0	-0.038	-0.020	44.965	-0.097	-0.097	0.000	0.000	0.000	0.000
75	A	497	TYR	0	-0.024	-0.016	40.753	-0.136	-0.136	0.000	0.000	0.000	0.000
76	A	498	ARG	1	0.975	0.993	38.426	7.806	7.806	0.000	0.000	0.000	0.000
77	A	499	ILE	0	0.017	0.014	37.759	-0.280	-0.280	0.000	0.000	0.000	0.000
78	A	500	GLN	0	-0.023	-0.004	34.221	0.078	0.078	0.000	0.000	0.000	0.000
79	A	501	THR	0	0.100	0.037	34.091	-0.236	-0.236	0.000	0.000	0.000	0.000
80	A	502	TYR	0	0.025	0.007	23.894	-0.139	-0.139	0.000	0.000	0.000	0.000
81	A	503	ALA	0	-0.002	-0.011	29.866	-0.242	-0.242	0.000	0.000	0.000	0.000
82	A	504	GLU	-1	-0.876	-0.937	31.002	-8.710	-8.710	0.000	0.000	0.000	0.000
83	A	505	TYR	0	-0.024	-0.007	27.107	0.001	0.001	0.000	0.000	0.000	0.000
84	A	506	VAL	0	-0.039	-0.024	25.758	-0.149	-0.149	0.000	0.000	0.000	0.000
85	A	507	GLY	0	0.051	0.033	27.923	-0.198	-0.198	0.000	0.000	0.000	0.000
86	A	508	LYS	1	0.858	0.921	30.124	9.567	9.567	0.000	0.000	0.000	0.000
87	A	509	LYS	1	0.925	0.980	25.203	11.973	11.973	0.000	0.000	0.000	0.000
88	A	510	GLN	0	-0.006	-0.001	21.698	-0.400	-0.400	0.000	0.000	0.000	0.000
89	A	511	LYS	1	0.974	0.990	26.101	9.963	9.963	0.000	0.000	0.000	0.000
90	A	512	GLY	0	0.042	0.022	26.618	-0.251	-0.251	0.000	0.000	0.000	0.000
91	A	513	LYS	1	0.944	0.964	27.478	10.757	10.757	0.000	0.000	0.000	0.000
92	A	514	GLN	0	0.000	-0.019	30.073	0.238	0.238	0.000	0.000	0.000	0.000
93	A	515	VAL	0	0.015	0.031	32.636	-0.062	-0.062	0.000	0.000	0.000	0.000
94	A	516	LYS	1	0.949	0.982	35.196	8.029	8.029	0.000	0.000	0.000	0.000
95	A	517	SER	0	0.015	-0.012	36.716	0.233	0.233	0.000	0.000	0.000	0.000
96	A	518	GLY	0	0.034	0.023	39.034	-0.220	-0.220	0.000	0.000	0.000	0.000
97	A	519	PRO	0	-0.011	0.004	40.237	0.174	0.174	0.000	0.000	0.000	0.000
98	A	520	SER	0	-0.050	-0.022	40.526	0.156	0.156	0.000	0.000	0.000	0.000
99	A	521	SER	0	-0.020	-0.022	43.431	0.083	0.083	0.000	0.000	0.000	0.000
100	A	522	GLY	-1	-0.919	-0.945	41.591	-7.608	-7.608	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:423:GLY)