FMO DATABASE

FMODB ID: VN471

Calculation Name: 1EUV-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EUV

Chain ID: B

ChEMBL ID:

UniProt ID: Q12306

Base Structure: X-ray

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	79
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-530453.16368
FMO2-HF: Nuclear repulsion	498158.061294
FMO2-HF: Total energy	-32295.102385
FMO2-MP2: Total energy	-32388.506991

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:20:PRO)

Summations of interaction energy for fragment #1(A:20:PRO)

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.
-55.412	-51.634	0.047	-1.543	-2.282	-0.007

Interaction energy analysis for fragmet #1(A:20:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.843 / q_NPA : 0.900

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	22	THR	0	0.050	0.018	3.835	4.535	6.228	-0.018	-0.746	-0.930	-0.002
4	A	23	HIS	0	-0.097	-0.040	3.898	7.414	7.644	0.000	-0.036	-0.194	0.000
5	A	24	ILE	0	0.017	0.025	3.462	-12.781	-12.023	0.026	-0.391	-0.393	-0.003
6	A	25	ASN	0	-0.090	-0.067	4.076	7.677	7.798	-0.001	-0.018	-0.102	0.000
22	A	41	LYS	1	0.888	0.932	4.182	51.461	51.559	-0.001	-0.011	-0.086	0.000
65	A	84	GLU	-1	-0.813	-0.921	4.919	-49.195	-49.194	-0.001	-0.004	0.004	0.000
66	A	85	ASP	-1	-0.903	-0.948	3.323	-52.715	-51.838	0.042	-0.337	-0.581	-0.002
7	A	26	LEU	0	0.064	0.037	6.833	-0.125	-0.125	0.000	0.000	0.000	0.000
8	A	27	LYS	1	0.821	0.900	10.283	17.563	17.563	0.000	0.000	0.000	0.000
9	A	28	VAL	0	0.019	0.022	13.628	0.372	0.372	0.000	0.000	0.000	0.000
10	A	29	SER	0	0.024	-0.011	17.054	0.410	0.410	0.000	0.000	0.000	0.000
11	A	30	ASP	-1	-0.805	-0.895	20.079	-11.645	-11.645	0.000	0.000	0.000	0.000
12	A	31	GLY	0	0.002	0.016	22.970	0.503	0.503	0.000	0.000	0.000	0.000
13	A	32	SER	0	-0.126	-0.060	24.655	0.403	0.403	0.000	0.000	0.000	0.000
14	A	33	SER	0	-0.037	-0.026	23.689	-0.280	-0.280	0.000	0.000	0.000	0.000
15	A	34	GLU	-1	-0.809	-0.907	18.279	-15.728	-15.728	0.000	0.000	0.000	0.000
16	A	35	ILE	0	-0.093	-0.043	16.497	0.281	0.281	0.000	0.000	0.000	0.000
17	A	36	PHE	0	0.028	0.020	11.629	-0.341	-0.341	0.000	0.000	0.000	0.000
18	A	37	PHE	0	-0.015	-0.016	12.157	0.964	0.964	0.000	0.000	0.000	0.000
19	A	38	LYS	1	0.941	0.971	5.468	38.473	38.473	0.000	0.000	0.000	0.000
20	A	39	ILE	0	-0.024	0.003	8.609	2.282	2.282	0.000	0.000	0.000	0.000
21	A	40	LYS	1	0.979	0.984	7.675	21.333	21.333	0.000	0.000	0.000	0.000
23	A	42	THR	0	0.060	0.036	9.406	1.249	1.249	0.000	0.000	0.000	0.000
24	A	43	THR	0	-0.087	-0.051	12.010	1.581	1.581	0.000	0.000	0.000	0.000
25	A	44	PRO	0	0.021	0.006	13.815	-0.484	-0.484	0.000	0.000	0.000	0.000
26	A	45	LEU	0	0.060	0.020	13.787	0.004	0.004	0.000	0.000	0.000	0.000
27	A	46	ARG	1	0.832	0.904	16.900	12.605	12.605	0.000	0.000	0.000	0.000
28	A	47	ARG	1	0.935	0.966	17.623	14.700	14.700	0.000	0.000	0.000	0.000
29	A	48	LEU	0	0.021	0.022	13.604	0.403	0.403	0.000	0.000	0.000	0.000
30	A	49	MET	0	-0.002	0.010	17.571	0.302	0.302	0.000	0.000	0.000	0.000
31	A	50	GLU	-1	-0.836	-0.923	20.529	-11.933	-11.933	0.000	0.000	0.000	0.000
32	A	51	ALA	0	-0.078	-0.031	19.619	0.604	0.604	0.000	0.000	0.000	0.000
33	A	52	PHE	0	0.011	-0.002	19.616	0.446	0.446	0.000	0.000	0.000	0.000
34	A	53	ALA	0	0.023	0.007	21.633	0.414	0.414	0.000	0.000	0.000	0.000
35	A	54	LYS	1	0.907	0.951	25.095	12.192	12.192	0.000	0.000	0.000	0.000
36	A	55	ARG	1	0.934	0.966	20.444	13.958	13.958	0.000	0.000	0.000	0.000
37	A	56	GLN	0	0.001	0.027	22.987	0.536	0.536	0.000	0.000	0.000	0.000
38	A	57	GLY	0	-0.039	-0.010	27.369	0.375	0.375	0.000	0.000	0.000	0.000
39	A	58	LYS	1	0.867	0.946	27.779	10.957	10.957	0.000	0.000	0.000	0.000
40	A	59	GLU	-1	-0.821	-0.890	28.736	-10.467	-10.467	0.000	0.000	0.000	0.000
41	A	60	MET	0	-0.028	-0.028	23.548	-0.257	-0.257	0.000	0.000	0.000	0.000
42	A	61	ASP	-1	-0.902	-0.940	28.075	-9.494	-9.494	0.000	0.000	0.000	0.000
43	A	62	SER	0	-0.034	-0.014	30.491	0.141	0.141	0.000	0.000	0.000	0.000
44	A	63	LEU	0	-0.038	-0.019	25.127	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	64	ARG	1	0.744	0.846	26.260	10.144	10.144	0.000	0.000	0.000	0.000
46	A	65	PHE	0	0.032	0.008	20.515	-0.122	-0.122	0.000	0.000	0.000	0.000
47	A	66	LEU	0	-0.020	-0.004	21.300	0.193	0.193	0.000	0.000	0.000	0.000
48	A	67	TYR	0	0.023	-0.015	12.290	0.038	0.038	0.000	0.000	0.000	0.000
49	A	68	ASP	-1	-0.838	-0.909	16.873	-16.450	-16.450	0.000	0.000	0.000	0.000
50	A	69	GLY	0	-0.042	-0.020	19.520	0.547	0.547	0.000	0.000	0.000	0.000
51	A	70	ILE	0	-0.021	-0.005	18.820	0.757	0.757	0.000	0.000	0.000	0.000
52	A	71	ARG	1	0.912	0.944	21.328	10.485	10.485	0.000	0.000	0.000	0.000
53	A	72	ILE	0	0.008	0.009	17.533	0.006	0.006	0.000	0.000	0.000	0.000
54	A	73	GLN	0	-0.033	-0.012	21.309	0.412	0.412	0.000	0.000	0.000	0.000
55	A	74	ALA	0	0.005	-0.014	21.498	-0.643	-0.643	0.000	0.000	0.000	0.000
56	A	75	ASP	-1	-0.875	-0.966	20.797	-12.695	-12.695	0.000	0.000	0.000	0.000
57	A	76	GLN	0	0.071	0.064	18.646	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	77	THR	0	-0.093	-0.068	14.124	-0.729	-0.729	0.000	0.000	0.000	0.000
59	A	78	PRO	0	-0.001	-0.026	10.601	0.370	0.370	0.000	0.000	0.000	0.000
60	A	79	GLU	-1	-0.944	-0.963	12.045	-23.283	-23.283	0.000	0.000	0.000	0.000
61	A	80	ASP	-1	-0.865	-0.908	12.892	-16.342	-16.342	0.000	0.000	0.000	0.000
62	A	81	LEU	0	-0.089	-0.054	14.834	1.076	1.076	0.000	0.000	0.000	0.000
63	A	82	ASP	-1	-0.952	-0.961	12.792	-20.729	-20.729	0.000	0.000	0.000	0.000
64	A	83	MET	0	-0.037	0.016	10.389	-0.745	-0.745	0.000	0.000	0.000	0.000
67	A	86	ASN	0	-0.130	-0.078	5.445	3.695	3.695	0.000	0.000	0.000	0.000
68	A	87	ASP	-1	-0.753	-0.832	8.385	-22.003	-22.003	0.000	0.000	0.000	0.000
69	A	88	ILE	0	-0.061	-0.045	11.084	0.214	0.214	0.000	0.000	0.000	0.000
70	A	89	ILE	0	-0.010	-0.002	14.497	0.472	0.472	0.000	0.000	0.000	0.000
71	A	90	GLU	-1	-0.851	-0.913	16.990	-13.173	-13.173	0.000	0.000	0.000	0.000
72	A	91	ALA	0	-0.036	-0.031	20.612	0.235	0.235	0.000	0.000	0.000	0.000
73	A	92	HIS	0	-0.035	-0.029	22.942	0.873	0.873	0.000	0.000	0.000	0.000
74	A	93	ARG	1	0.934	0.961	26.287	8.900	8.900	0.000	0.000	0.000	0.000
75	A	94	GLU	-1	-0.886	-0.936	29.745	-8.966	-8.966	0.000	0.000	0.000	0.000
76	A	95	GLN	0	-0.063	-0.033	31.256	0.276	0.276	0.000	0.000	0.000	0.000
77	A	96	ILE	0	-0.002	-0.007	34.577	0.011	0.011	0.000	0.000	0.000	0.000
78	A	97	GLY	0	-0.022	-0.023	38.260	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	98	GLY	-1	-0.942	-0.947	41.351	-6.878	-6.878	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:PRO)