FMO DATABASE

FMODB ID: 4GJQN

Calculation Name: 4V6W-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4V6W

Chain ID: A

ChEMBL ID:

UniProt ID: P13060

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	113
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-781028.79931
FMO2-HF: Nuclear repulsion	735056.472333
FMO2-HF: Total energy	-45972.326977
FMO2-MP2: Total energy	-46107.757117

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:MET)

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

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.
209.145	212.019	0.012	-1.273	-1.614	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.888 / q_NPA : 0.925

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	VAL	0	0.057	0.033	3.838	4.529	6.721	-0.010	-0.989	-1.193	-0.004
5	A	5	TYR	0	-0.059	-0.031	3.345	-3.403	-2.721	0.022	-0.284	-0.421	-0.002
4	A	4	ARG	1	0.958	0.999	5.992	30.201	30.201	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.852	-0.943	6.786	-23.010	-23.010	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.027	0.025	6.858	1.048	1.048	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.058	0.052	9.311	2.282	2.282	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.019	-0.043	11.355	0.486	0.486	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.046	0.020	9.047	0.986	0.986	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.017	0.022	10.062	-0.591	-0.591	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.110	-0.066	9.540	3.691	3.691	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.911	0.963	12.875	17.809	17.809	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.010	-0.003	14.189	1.557	1.557	0.000	0.000	0.000	0.000
15	A	15	HIS	0	0.035	0.024	14.894	-0.883	-0.883	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.936	0.957	17.172	15.411	15.411	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.052	0.033	14.608	0.573	0.573	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.002	0.012	16.597	-0.308	-0.308	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.999	0.994	18.881	16.019	16.019	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.038	0.036	22.005	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.951	0.948	23.818	11.187	11.187	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.044	-0.011	25.127	0.745	0.745	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.059	0.037	26.843	-0.101	-0.101	0.000	0.000	0.000	0.000
24	A	24	LYS	0	-0.032	-0.019	29.072	0.349	0.349	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.023	0.015	24.741	0.316	0.316	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.018	0.011	28.500	-0.107	-0.107	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.007	-0.015	31.109	0.262	0.262	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.823	-0.896	32.456	-9.124	-9.124	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.889	0.958	35.529	7.846	7.846	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.869	0.914	36.673	7.217	7.217	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.080	0.057	33.644	0.169	0.169	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.907	0.947	36.750	7.816	7.816	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.004	-0.011	37.428	-0.179	-0.179	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.082	0.034	33.217	0.196	0.196	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.911	0.952	37.740	7.658	7.658	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.008	0.019	36.106	-0.154	-0.154	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.002	-0.008	36.761	0.188	0.188	0.000	0.000	0.000	0.000
38	A	38	ARG	1	1.011	0.986	28.842	9.962	9.962	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.004	0.019	35.344	0.056	0.056	0.000	0.000	0.000	0.000
40	A	40	LYS	1	1.002	0.989	38.471	7.248	7.248	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.004	0.001	34.968	0.195	0.195	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.040	-0.009	38.594	0.040	0.040	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.094	0.071	40.383	0.158	0.158	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.019	0.003	42.904	0.104	0.104	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.982	0.982	44.600	6.123	6.123	0.000	0.000	0.000	0.000
46	A	46	HIS	0	0.084	0.041	47.940	0.016	0.016	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.016	-0.014	46.391	0.050	0.050	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.883	0.953	43.901	6.818	6.818	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.128	0.065	48.199	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	MET	0	0.038	0.017	51.631	0.097	0.097	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.821	0.902	45.856	6.535	6.535	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.919	-0.961	49.629	-6.187	-6.187	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.053	0.034	52.226	0.054	0.054	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.003	-0.001	54.302	0.085	0.085	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.773	0.860	48.250	6.177	6.177	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.957	-0.976	54.680	-5.329	-5.329	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.012	0.012	57.347	0.070	0.070	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.087	-0.023	56.068	0.051	0.051	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.063	0.045	57.965	0.065	0.065	0.000	0.000	0.000	0.000
60	A	60	HIS	0	-0.094	-0.063	53.660	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.104	0.050	54.428	0.082	0.082	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.047	0.004	55.508	-0.079	-0.079	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.060	-0.036	49.040	-0.092	-0.092	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.749	-0.876	50.963	-5.931	-5.931	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.981	0.994	52.397	5.146	5.146	0.000	0.000	0.000	0.000
66	A	66	ARG	1	1.018	1.003	53.916	5.461	5.461	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.073	-0.028	47.568	-0.081	-0.081	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.026	0.013	49.567	-0.108	-0.108	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.886	-0.935	51.274	-5.488	-5.488	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.033	-0.034	49.037	-0.066	-0.066	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.083	-0.038	45.328	-0.088	-0.088	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.953	0.969	48.260	5.542	5.542	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.027	0.032	50.910	0.016	0.016	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.028	-0.024	48.272	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.991	1.014	42.740	6.707	6.707	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.787	-0.914	41.814	-7.033	-7.033	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.942	0.974	40.021	7.143	7.143	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.984	0.991	42.600	6.057	6.057	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.067	0.042	45.176	0.038	0.038	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.012	-0.020	39.135	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.937	0.979	42.787	6.907	6.907	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.058	0.027	44.682	0.019	0.019	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.008	-0.002	44.462	0.029	0.029	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.867	0.950	40.561	7.266	7.266	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.955	0.972	43.604	6.000	6.000	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.905	0.957	46.934	5.952	5.952	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.002	0.023	44.253	0.026	0.026	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.056	0.020	43.356	0.045	0.045	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.004	-0.001	38.068	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.099	0.022	36.410	0.124	0.124	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.049	0.019	33.131	0.078	0.078	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.919	0.976	36.795	7.289	7.289	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.025	0.018	40.415	0.100	0.100	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.960	0.960	33.456	8.713	8.713	0.000	0.000	0.000	0.000
95	A	95	ARG	1	1.013	1.012	35.120	8.205	8.205	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.838	0.915	40.260	6.745	6.745	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.910	0.946	37.206	7.748	7.748	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.912	-0.938	37.768	-7.759	-7.759	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.765	-0.852	42.620	-6.573	-6.573	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.001	0.001	45.711	0.115	0.115	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.035	-0.023	44.105	0.082	0.082	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.011	0.003	43.621	0.058	0.058	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.057	0.034	47.287	0.092	0.092	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.014	-0.013	48.671	0.104	0.104	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.090	-0.057	47.144	0.065	0.065	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.021	-0.010	50.387	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.028	0.013	53.013	0.076	0.076	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.941	0.964	48.447	6.130	6.130	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.946	0.975	48.786	6.164	6.164	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.001	0.001	55.302	0.061	0.061	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.059	-0.028	57.983	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.073	-0.033	56.433	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	HIS	-1	-0.905	-0.920	56.837	-4.884	-4.884	0.000	0.000	0.000	0.000

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