FMO DATABASE

FMODB ID: Y7Q32

Calculation Name: 3EVS-C-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3EVS

Chain ID: C

ChEMBL ID:

UniProt ID: P36898

Base Structure: X-ray

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	80
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-552856.448032
FMO2-HF: Nuclear repulsion	516354.1594
FMO2-HF: Total energy	-36502.288632
FMO2-MP2: Total energy	-36598.384349

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(C:16:ILE)

Summations of interaction energy for fragment #1(C:16:ILE)

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.
-166.192	-161.392	4.717	-4.73	-4.787	-0.042

Interaction energy analysis for fragmet #1(C:16:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.827 / q_NPA : 0.898

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	C	18	ARG	1	0.937	0.974	3.755	35.565	37.010	-0.019	-0.432	-0.993	0.000
19	C	35	SER	0	-0.037	-0.046	2.918	-3.439	-3.124	0.078	-0.082	-0.312	0.000
20	C	36	THR	0	-0.013	-0.016	3.833	2.555	2.952	0.000	-0.115	-0.282	0.000
21	C	37	ASP	-1	-0.886	-0.962	2.210	-74.205	-71.662	4.659	-4.060	-3.142	-0.042
22	C	38	GLY	0	-0.011	0.010	4.027	-1.068	-0.968	-0.001	-0.041	-0.058	0.000
4	C	19	CYS	0	-0.022	-0.013	5.647	0.737	0.737	0.000	0.000	0.000	0.000
5	C	20	LYS	1	0.855	0.929	9.296	20.515	20.515	0.000	0.000	0.000	0.000
6	C	21	CYS	0	0.033	0.036	12.704	-2.176	-2.176	0.000	0.000	0.000	0.000
7	C	22	HIS	0	-0.051	-0.008	14.891	0.615	0.615	0.000	0.000	0.000	0.000
8	C	23	HIS	0	0.019	0.004	18.479	0.821	0.821	0.000	0.000	0.000	0.000
9	C	24	HIS	0	-0.010	-0.011	18.229	-0.927	-0.927	0.000	0.000	0.000	0.000
10	C	26	PRO	0	0.033	0.031	11.895	1.180	1.180	0.000	0.000	0.000	0.000
11	C	27	GLU	-1	-0.903	-0.970	13.741	-17.072	-17.072	0.000	0.000	0.000	0.000
12	C	28	ASP	-1	-0.955	-0.971	10.761	-22.351	-22.351	0.000	0.000	0.000	0.000
13	C	29	SER	0	-0.107	-0.067	9.530	-2.073	-2.073	0.000	0.000	0.000	0.000
14	C	30	VAL	0	0.098	0.068	11.224	0.572	0.572	0.000	0.000	0.000	0.000
15	C	31	ASN	0	-0.081	-0.058	12.683	-0.591	-0.591	0.000	0.000	0.000	0.000
16	C	32	ASN	0	-0.042	-0.022	14.304	0.313	0.313	0.000	0.000	0.000	0.000
17	C	33	ILE	0	-0.031	-0.015	7.929	-0.378	-0.378	0.000	0.000	0.000	0.000
18	C	34	CYS	0	0.031	0.055	8.314	-2.105	-2.105	0.000	0.000	0.000	0.000
23	C	39	TYR	0	0.009	-0.003	5.847	-3.721	-3.721	0.000	0.000	0.000	0.000
24	C	41	PHE	0	0.042	0.017	10.175	1.121	1.121	0.000	0.000	0.000	0.000
25	C	42	THR	0	0.020	-0.009	13.856	-0.556	-0.556	0.000	0.000	0.000	0.000
26	C	43	MET	0	-0.025	0.006	17.298	0.006	0.006	0.000	0.000	0.000	0.000
27	C	44	ILE	0	-0.028	-0.005	20.386	0.187	0.187	0.000	0.000	0.000	0.000
28	C	45	GLU	-1	-0.815	-0.923	24.110	-12.688	-12.688	0.000	0.000	0.000	0.000
29	C	46	GLU	-1	-0.858	-0.912	26.497	-9.463	-9.463	0.000	0.000	0.000	0.000
30	C	47	ASP	-1	-0.824	-0.900	29.596	-10.054	-10.054	0.000	0.000	0.000	0.000
31	C	48	ASP	-1	-0.908	-0.967	30.858	-9.300	-9.300	0.000	0.000	0.000	0.000
32	C	49	SER	0	-0.115	-0.068	33.796	0.393	0.393	0.000	0.000	0.000	0.000
33	C	50	GLY	0	-0.026	0.000	34.136	0.259	0.259	0.000	0.000	0.000	0.000
34	C	51	MET	0	-0.063	-0.037	31.360	0.220	0.220	0.000	0.000	0.000	0.000
35	C	52	PRO	0	-0.011	-0.010	28.617	-0.220	-0.220	0.000	0.000	0.000	0.000
36	C	53	VAL	0	-0.002	0.010	24.990	-0.193	-0.193	0.000	0.000	0.000	0.000
37	C	54	VAL	0	-0.001	0.002	21.445	-0.326	-0.326	0.000	0.000	0.000	0.000
38	C	55	THR	0	-0.030	-0.023	19.516	-0.285	-0.285	0.000	0.000	0.000	0.000
39	C	56	SER	0	0.004	-0.008	15.503	-0.305	-0.305	0.000	0.000	0.000	0.000
40	C	57	GLY	0	0.047	0.016	12.796	0.565	0.565	0.000	0.000	0.000	0.000
41	C	59	LEU	0	0.048	0.028	9.607	2.271	2.271	0.000	0.000	0.000	0.000
42	C	60	GLY	0	0.057	0.045	8.277	-4.155	-4.155	0.000	0.000	0.000	0.000
43	C	61	LEU	0	0.010	-0.002	7.114	1.664	1.664	0.000	0.000	0.000	0.000
44	C	62	GLU	-1	-0.934	-0.951	9.185	-17.482	-17.482	0.000	0.000	0.000	0.000
45	C	63	GLY	0	0.010	0.005	12.872	-0.080	-0.080	0.000	0.000	0.000	0.000
46	C	64	SER	0	0.000	-0.021	11.518	1.456	1.456	0.000	0.000	0.000	0.000
47	C	65	ASP	-1	-0.899	-0.944	13.655	-18.522	-18.522	0.000	0.000	0.000	0.000
48	C	66	PHE	0	-0.085	-0.049	16.368	1.223	1.223	0.000	0.000	0.000	0.000
49	C	67	GLN	0	0.000	-0.002	15.409	-0.262	-0.262	0.000	0.000	0.000	0.000
50	C	68	CYS	0	-0.072	-0.051	12.466	-1.060	-1.060	0.000	0.000	0.000	0.000
51	C	69	ARG	1	0.876	0.929	16.567	15.796	15.796	0.000	0.000	0.000	0.000
52	C	70	ASP	-1	-0.748	-0.834	20.357	-13.471	-13.471	0.000	0.000	0.000	0.000
53	C	71	THR	0	-0.037	-0.023	23.753	0.311	0.311	0.000	0.000	0.000	0.000
54	C	72	PRO	0	-0.030	-0.022	26.019	0.001	0.001	0.000	0.000	0.000	0.000
55	C	73	ILE	0	0.019	0.010	26.710	0.043	0.043	0.000	0.000	0.000	0.000
56	C	74	PRO	0	-0.022	-0.021	30.717	0.122	0.122	0.000	0.000	0.000	0.000
57	C	75	HIS	0	-0.021	-0.024	33.453	-0.107	-0.107	0.000	0.000	0.000	0.000
58	C	76	GLN	0	0.001	0.020	27.309	-0.073	-0.073	0.000	0.000	0.000	0.000
59	C	77	ARG	1	0.788	0.891	30.510	9.596	9.596	0.000	0.000	0.000	0.000
60	C	78	ARG	1	0.882	0.922	23.058	12.600	12.600	0.000	0.000	0.000	0.000
61	C	79	SER	0	-0.068	-0.042	23.896	0.117	0.117	0.000	0.000	0.000	0.000
62	C	80	ILE	0	-0.044	-0.030	16.838	-0.315	-0.315	0.000	0.000	0.000	0.000
63	C	81	GLU	-1	-0.850	-0.921	17.682	-15.351	-15.351	0.000	0.000	0.000	0.000
64	C	83	CYS	0	-0.071	0.003	11.029	2.162	2.162	0.000	0.000	0.000	0.000
65	C	84	THR	0	0.024	-0.015	7.516	-2.052	-2.052	0.000	0.000	0.000	0.000
66	C	85	GLU	-1	-0.836	-0.908	7.956	-27.699	-27.699	0.000	0.000	0.000	0.000
67	C	86	ARG	1	0.809	0.889	9.512	22.405	22.405	0.000	0.000	0.000	0.000
68	C	87	ASN	0	0.033	0.004	5.793	-5.372	-5.372	0.000	0.000	0.000	0.000
69	C	88	GLU	-1	-0.854	-0.946	8.595	-19.552	-19.552	0.000	0.000	0.000	0.000
70	C	90	ASN	0	0.031	-0.002	12.694	0.446	0.446	0.000	0.000	0.000	0.000
71	C	91	LYS	1	0.829	0.905	14.610	20.127	20.127	0.000	0.000	0.000	0.000
72	C	92	ASP	-1	-0.911	-0.934	16.884	-16.564	-16.564	0.000	0.000	0.000	0.000
73	C	93	LEU	0	-0.051	-0.007	14.427	0.144	0.144	0.000	0.000	0.000	0.000
74	C	94	HIS	0	-0.036	-0.020	18.515	0.501	0.501	0.000	0.000	0.000	0.000
75	C	95	PRO	0	0.015	0.039	20.199	0.577	0.577	0.000	0.000	0.000	0.000
76	C	96	THR	0	-0.035	-0.032	22.922	0.543	0.543	0.000	0.000	0.000	0.000
77	C	97	LEU	0	0.002	-0.001	26.707	-0.092	-0.092	0.000	0.000	0.000	0.000
78	C	98	PRO	0	0.022	0.026	27.974	0.235	0.235	0.000	0.000	0.000	0.000
79	C	99	PRO	0	-0.044	-0.027	30.460	0.190	0.190	0.000	0.000	0.000	0.000
80	C	100	LEU	-1	-0.927	-0.951	34.208	-8.641	-8.641	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:16:ILE)