FMO DATABASE

FMODB ID: Z9VZN

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	91
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-544041.829519
FMO2-HF: Nuclear repulsion	507368.236052
FMO2-HF: Total energy	-36673.593467
FMO2-MP2: Total energy	-36776.44911

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:ALA)

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

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.
281.981	283.745	0.021	-0.537	-1.249	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.947 / q_NPA : 0.966

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	4	ARG	1	1.004	0.999	3.362	54.477	56.046	0.020	-0.526	-1.064	0.001
4	A	5	THR	0	0.075	0.040	4.179	5.924	6.119	0.001	-0.011	-0.185	0.000
5	A	6	LYS	1	0.976	0.984	7.410	22.579	22.579	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.952	0.981	9.269	23.203	23.203	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.063	0.028	11.773	0.435	0.435	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.018	0.005	10.401	0.826	0.826	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.027	0.009	11.482	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.003	0.004	13.933	0.578	0.578	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.020	-0.010	13.126	0.821	0.821	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.894	0.948	14.192	17.579	17.579	0.000	0.000	0.000	0.000
13	A	14	TYR	0	-0.054	-0.049	16.677	0.786	0.786	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.012	0.014	17.167	0.464	0.464	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.009	-0.004	17.768	0.371	0.371	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.954	0.979	19.397	14.869	14.869	0.000	0.000	0.000	0.000
17	A	18	TYR	0	0.038	0.001	22.416	-0.668	-0.668	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.098	0.060	24.369	0.090	0.090	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.005	-0.008	21.390	-0.415	-0.415	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.024	-0.006	21.933	-0.663	-0.663	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.076	0.055	24.501	-0.177	-0.177	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.910	0.964	18.752	14.338	14.338	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.953	0.971	19.966	13.144	13.144	0.000	0.000	0.000	0.000
24	A	25	MET	0	0.024	0.024	20.994	-0.287	-0.287	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.038	0.012	20.453	-0.155	-0.155	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.881	0.954	13.978	20.768	20.768	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.964	0.983	18.739	11.821	11.821	0.000	0.000	0.000	0.000
28	A	29	MET	0	0.015	0.005	21.242	0.135	0.135	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.787	-0.897	18.740	-16.163	-16.163	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.022	-0.002	15.500	-0.759	-0.759	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.005	0.021	18.587	0.012	0.012	0.000	0.000	0.000	0.000
32	A	33	GLN	0	0.056	0.028	22.016	0.136	0.136	0.000	0.000	0.000	0.000
33	A	34	HIS	0	-0.050	-0.044	19.253	-0.815	-0.815	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.019	0.008	19.547	-0.437	-0.437	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.900	0.951	19.462	16.139	16.139	0.000	0.000	0.000	0.000
36	A	37	TYR	0	0.039	0.005	22.588	-0.131	-0.131	0.000	0.000	0.000	0.000
37	A	38	THR	0	0.031	0.013	25.429	0.314	0.314	0.000	0.000	0.000	0.000
38	A	39	CYS	0	-0.076	-0.052	27.443	0.456	0.456	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.053	0.018	30.609	0.080	0.080	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.028	0.012	33.657	0.208	0.208	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.074	-0.044	31.407	0.016	0.016	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.067	0.045	31.445	-0.085	-0.085	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.941	0.976	27.148	10.201	10.201	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.786	-0.874	23.051	-12.713	-12.713	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.092	-0.078	23.494	-0.580	-0.580	0.000	0.000	0.000	0.000
46	A	47	MET	0	0.006	0.029	25.767	0.441	0.441	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.905	0.978	20.563	14.478	14.478	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.943	0.990	25.074	12.201	12.201	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.031	-0.011	25.936	-0.397	-0.397	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.055	0.006	28.469	-0.181	-0.181	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.036	-0.030	30.372	-0.240	-0.240	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.064	0.046	31.272	0.305	0.305	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.012	0.013	31.845	0.185	0.185	0.000	0.000	0.000	0.000
54	A	55	TRP	0	-0.005	-0.016	24.861	-0.682	-0.682	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.000	0.001	29.299	0.300	0.300	0.000	0.000	0.000	0.000
56	A	57	CYS	0	-0.015	0.011	28.718	-0.665	-0.665	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.986	0.995	25.530	12.153	12.153	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.932	0.951	29.032	10.849	10.849	0.000	0.000	0.000	0.000
59	A	60	CYS	0	0.076	0.018	31.311	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.933	0.982	32.187	9.979	9.979	0.000	0.000	0.000	0.000
61	A	62	ARG	1	1.001	1.009	34.585	8.271	8.271	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.000	-0.003	33.268	-0.489	-0.489	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.001	0.006	32.397	0.282	0.282	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.068	0.034	33.837	-0.243	-0.243	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.002	-0.012	32.770	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	67	GLY	0	-0.006	0.008	31.750	0.170	0.170	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.003	-0.008	30.522	-0.263	-0.263	0.000	0.000	0.000	0.000
68	A	69	TRP	0	-0.036	-0.031	24.617	-0.194	-0.194	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.009	-0.001	25.764	-0.544	-0.544	0.000	0.000	0.000	0.000
70	A	71	TYR	0	0.020	0.027	27.707	0.447	0.447	0.000	0.000	0.000	0.000
71	A	72	SER	0	0.058	0.022	29.718	0.562	0.562	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.011	-0.005	30.917	-0.327	-0.327	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.039	0.007	32.638	0.283	0.283	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.078	0.035	34.144	0.181	0.181	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.055	0.024	36.099	0.222	0.222	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.037	0.002	35.132	0.142	0.142	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.042	0.044	37.270	0.219	0.219	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.041	0.019	40.217	0.159	0.159	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.877	0.904	34.940	8.973	8.973	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.015	-0.015	40.624	0.167	0.167	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.032	0.020	42.698	0.168	0.168	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.015	-0.003	45.025	0.156	0.156	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.803	0.914	44.858	6.911	6.911	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.974	0.973	46.845	6.584	6.584	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.005	-0.009	48.627	0.116	0.116	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.901	0.972	46.950	6.742	6.742	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.787	-0.910	49.869	-6.424	-6.424	0.000	0.000	0.000	0.000
88	A	89	THR	0	0.009	0.018	53.113	0.088	0.088	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.880	0.951	55.199	5.774	5.774	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-1.031	-1.015	53.885	-5.941	-5.941	0.000	0.000	0.000	0.000
91	A	92	GLN	-1	-0.905	-0.943	57.256	-5.580	-5.580	0.000	0.000	0.000	0.000

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