FMO DATABASE

FMODB ID: N6NQQ

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	129
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1134909.103474
FMO2-HF: Nuclear repulsion	1083193.591729
FMO2-HF: Total energy	-51715.511744
FMO2-MP2: Total energy	-51864.305839

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:2:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

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.
119.867	118.494	10.23	-4.623	-4.233	-0.063

Interaction energy analysis for fragmet #1(A:2:VAL)

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 : 0.899

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	4	MET	0	0.089	0.057	2.412	-14.200	-15.767	10.231	-4.605	-4.058	-0.063
4	A	5	ASN	0	0.037	0.012	4.796	9.331	9.525	-0.001	-0.018	-0.175	0.000
5	A	6	VAL	0	0.033	0.011	6.131	0.739	0.739	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.006	-0.002	8.201	1.706	1.706	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.053	0.031	10.758	1.673	1.673	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.882	-0.948	6.678	-37.146	-37.146	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.010	0.009	10.197	1.738	1.738	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.069	0.029	12.513	1.217	1.217	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.947	0.982	10.899	26.945	26.945	0.000	0.000	0.000	0.000
12	A	13	CYS	0	-0.076	-0.043	12.248	0.887	0.887	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.046	0.025	15.275	0.843	0.843	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.032	0.016	18.323	1.298	1.298	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.010	-0.017	15.940	1.240	1.240	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.067	-0.017	19.496	0.417	0.417	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.788	-0.913	21.147	-12.029	-12.029	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.909	0.954	20.040	15.469	15.469	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.885	0.946	19.528	14.288	14.288	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.061	0.048	25.436	0.412	0.412	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.877	0.946	22.345	12.752	12.752	0.000	0.000	0.000	0.000
22	A	23	ARG	1	1.037	0.999	23.896	9.256	9.256	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.008	0.011	22.097	-0.126	-0.126	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.034	-0.019	16.057	-0.320	-0.320	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.023	0.019	14.662	0.132	0.132	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.046	-0.011	12.769	-1.445	-1.445	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.964	0.965	8.708	21.381	21.381	0.000	0.000	0.000	0.000
28	A	29	PRO	0	-0.075	-0.032	5.946	-1.715	-1.715	0.000	0.000	0.000	0.000
29	A	30	CYS	0	-0.011	0.007	8.986	-0.188	-0.188	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.109	0.065	11.245	1.208	1.208	0.000	0.000	0.000	0.000
31	A	32	LYS	1	1.028	0.997	12.903	15.542	15.542	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.019	-0.007	14.534	0.883	0.883	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.009	0.012	11.583	0.683	0.683	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.050	0.028	15.789	0.801	0.801	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.975	0.989	18.582	14.357	14.357	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.025	0.005	16.170	0.435	0.435	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.012	-0.001	17.048	0.368	0.368	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.031	-0.029	20.983	0.678	0.678	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.026	-0.017	23.528	0.525	0.525	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.031	-0.005	20.645	0.518	0.518	0.000	0.000	0.000	0.000
41	A	42	MET	0	0.000	0.014	25.129	0.280	0.280	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.844	0.919	27.491	11.413	11.413	0.000	0.000	0.000	0.000
43	A	44	HIS	1	0.812	0.905	27.545	11.050	11.050	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.035	0.033	30.014	0.193	0.193	0.000	0.000	0.000	0.000
45	A	46	TYR	0	0.009	0.004	26.104	0.082	0.082	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.067	-0.033	21.820	-0.149	-0.149	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.046	0.023	25.938	0.331	0.331	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.919	-0.962	25.350	-10.508	-10.508	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.009	-0.025	20.137	-0.462	-0.462	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.884	-0.935	21.508	-11.228	-11.228	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.048	-0.044	17.049	-0.827	-0.827	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.034	0.016	17.468	0.519	0.519	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.857	-0.935	17.156	-14.763	-14.763	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.837	-0.900	14.292	-16.834	-16.834	0.000	0.000	0.000	0.000
55	A	56	HIS	0	0.045	0.025	15.475	-1.069	-1.069	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.812	0.893	11.105	17.071	17.071	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.007	-0.024	8.773	-0.855	-0.855	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.062	0.069	11.667	0.111	0.111	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.789	0.860	12.225	16.130	16.130	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.039	0.012	14.248	0.614	0.614	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.009	0.015	16.550	-0.737	-0.737	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.018	-0.010	18.194	0.172	0.172	0.000	0.000	0.000	0.000
63	A	64	ASN	0	0.051	0.021	20.971	0.151	0.151	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.051	-0.029	21.211	0.050	0.050	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.021	-0.034	25.165	0.368	0.368	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.007	0.016	27.069	0.316	0.316	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.870	0.933	28.351	9.685	9.685	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.041	-0.003	23.275	0.048	0.048	0.000	0.000	0.000	0.000
69	A	70	ASN	0	-0.033	-0.016	26.922	0.191	0.191	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.903	0.928	22.119	13.082	13.082	0.000	0.000	0.000	0.000
71	A	72	CYS	0	-0.004	0.029	19.573	0.350	0.350	0.000	0.000	0.000	0.000
72	A	73	GLY	0	-0.010	0.005	18.839	-0.756	-0.756	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.052	-0.040	13.977	0.016	0.016	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.022	-0.002	16.330	-0.326	-0.326	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.055	-0.029	12.159	-1.175	-1.175	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.042	0.021	14.255	-0.755	-0.755	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.911	0.950	12.168	22.818	22.818	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.029	0.008	17.570	0.343	0.343	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.778	-0.870	20.845	-14.236	-14.236	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.013	-0.006	23.497	0.323	0.323	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.030	0.020	26.700	0.144	0.144	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.016	-0.001	30.011	0.334	0.334	0.000	0.000	0.000	0.000
83	A	84	ASN	0	0.027	0.000	31.771	0.046	0.046	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.824	-0.894	28.510	-10.604	-10.604	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.062	-0.034	29.147	-0.312	-0.312	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.924	-0.956	30.249	-8.988	-8.988	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.880	0.927	29.812	10.095	10.095	0.000	0.000	0.000	0.000
88	A	89	TRP	0	-0.010	-0.014	22.268	-0.331	-0.331	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.024	-0.019	27.724	-0.158	-0.158	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.025	-0.018	30.043	0.028	0.028	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.016	-0.001	27.562	0.365	0.365	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.023	-0.015	23.019	-0.223	-0.223	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.033	0.012	26.810	-0.386	-0.386	0.000	0.000	0.000	0.000
94	A	95	PRO	0	-0.007	0.005	29.157	0.212	0.212	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.009	-0.013	31.763	0.456	0.456	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.984	0.975	33.678	8.021	8.021	0.000	0.000	0.000	0.000
97	A	98	GLN	0	-0.030	0.001	36.193	0.030	0.030	0.000	0.000	0.000	0.000
98	A	99	PHE	0	0.027	0.013	33.927	0.058	0.058	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.014	0.020	29.673	-0.109	-0.109	0.000	0.000	0.000	0.000
100	A	101	TYR	0	0.016	-0.002	27.433	0.204	0.204	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.012	0.014	24.375	-0.496	-0.496	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.031	-0.012	21.998	0.327	0.327	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.029	0.011	22.516	-0.561	-0.561	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.035	-0.044	19.187	-0.398	-0.398	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.025	-0.019	22.082	0.227	0.227	0.000	0.000	0.000	0.000
106	A	107	SER	0	0.060	0.017	25.071	-0.312	-0.312	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.034	0.027	27.101	0.032	0.032	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.028	-0.015	24.836	0.189	0.189	0.000	0.000	0.000	0.000
109	A	110	ILE	0	-0.067	-0.024	19.102	-0.218	-0.218	0.000	0.000	0.000	0.000
110	A	111	MET	0	-0.008	0.028	23.556	0.340	0.340	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.768	-0.877	25.773	-11.861	-11.861	0.000	0.000	0.000	0.000
112	A	113	HIS	0	0.057	-0.001	25.342	0.611	0.611	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.852	-0.915	29.397	-9.029	-9.029	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.812	-0.898	29.024	-10.500	-10.500	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.018	-0.007	28.950	0.186	0.186	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.960	0.969	31.074	9.778	9.778	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.871	0.934	34.289	9.160	9.160	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.868	0.917	29.831	10.503	10.503	0.000	0.000	0.000	0.000
119	A	120	HIS	0	0.032	0.035	34.870	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.058	-0.013	30.126	-0.096	-0.096	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.054	0.025	29.003	-0.171	-0.171	0.000	0.000	0.000	0.000
122	A	123	GLY	0	-0.012	-0.026	25.084	-0.085	-0.085	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.846	0.922	18.980	15.366	15.366	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.006	0.012	20.821	-0.127	-0.127	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.023	-0.020	16.974	-1.110	-1.110	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.008	-0.017	17.711	-1.229	-1.229	0.000	0.000	0.000	0.000
127	A	128	PHE	0	-0.004	0.015	20.105	0.542	0.542	0.000	0.000	0.000	0.000
128	A	129	PHE	0	0.022	-0.005	19.902	-0.690	-0.690	0.000	0.000	0.000	0.000
129	A	130	PHE	-1	-0.753	-0.860	24.563	-10.953	-10.953	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)