FMO DATABASE

FMODB ID: R9M68

Calculation Name: 3EVS-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EVS

Chain ID: C

ChEMBL ID:

UniProt ID: P36898

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-553771.953496
FMO2-HF: Nuclear repulsion	517269.738508
FMO2-HF: Total energy	-36502.214988
FMO2-MP2: Total energy	-36598.366077

3D Structure

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.
-4.96	0.030999999999999	1.81	-2.956	-3.843	-0.014

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 : 0 / q_Mulliken : -0.018 / q_NPA : -0.007

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	0.881	0.928	3.786	0.822	2.916	-0.026	-0.863	-1.204	0.005
4	C	19	CYS	0	-0.036	-0.017	5.589	0.022	0.022	0.000	0.000	0.000	0.000
5	C	20	LYS	1	0.843	0.917	9.187	0.598	0.598	0.000	0.000	0.000	0.000
6	C	21	CYS	0	-0.008	0.003	12.508	-0.058	-0.058	0.000	0.000	0.000	0.000
7	C	22	HIS	0	-0.037	-0.006	14.856	0.030	0.030	0.000	0.000	0.000	0.000
8	C	23	HIS	0	-0.005	-0.003	18.400	0.041	0.041	0.000	0.000	0.000	0.000
9	C	24	HIS	0	0.005	-0.004	18.357	-0.016	-0.016	0.000	0.000	0.000	0.000
10	C	26	PRO	0	0.046	0.030	11.519	0.022	0.022	0.000	0.000	0.000	0.000
11	C	27	GLU	-1	-0.884	-0.965	13.958	-0.149	-0.149	0.000	0.000	0.000	0.000
12	C	28	ASP	-1	-0.943	-0.973	10.789	0.033	0.033	0.000	0.000	0.000	0.000
13	C	29	SER	0	-0.095	-0.046	9.720	-0.010	-0.010	0.000	0.000	0.000	0.000
14	C	30	VAL	0	0.075	0.075	11.422	-0.029	-0.029	0.000	0.000	0.000	0.000
15	C	31	ASN	0	-0.096	-0.068	12.389	-0.029	-0.029	0.000	0.000	0.000	0.000
16	C	32	ASN	0	-0.036	-0.031	14.052	-0.027	-0.027	0.000	0.000	0.000	0.000
17	C	33	ILE	0	-0.028	-0.009	7.777	-0.073	-0.073	0.000	0.000	0.000	0.000
18	C	34	CYS	0	-0.003	0.036	8.363	-0.078	-0.078	0.000	0.000	0.000	0.000
19	C	35	SER	0	0.005	-0.017	2.689	-0.776	-0.389	0.210	-0.126	-0.470	0.001
20	C	36	THR	0	-0.012	-0.005	3.917	0.315	0.683	0.001	-0.089	-0.280	0.000
21	C	37	ASP	-1	-0.866	-0.940	2.506	-3.359	-1.291	1.626	-1.865	-1.829	-0.020
22	C	38	GLY	0	-0.018	-0.005	4.204	-0.186	-0.112	-0.001	-0.013	-0.060	0.000
23	C	39	TYR	0	-0.016	-0.015	6.549	-0.457	-0.457	0.000	0.000	0.000	0.000
24	C	41	PHE	0	0.048	0.021	10.540	0.075	0.075	0.000	0.000	0.000	0.000
25	C	42	THR	0	0.012	-0.006	14.164	-0.029	-0.029	0.000	0.000	0.000	0.000
26	C	43	MET	0	-0.019	-0.001	17.514	0.018	0.018	0.000	0.000	0.000	0.000
27	C	44	ILE	0	-0.025	-0.004	20.535	0.001	0.001	0.000	0.000	0.000	0.000
28	C	45	GLU	-1	-0.771	-0.892	24.202	-0.113	-0.113	0.000	0.000	0.000	0.000
29	C	46	GLU	-1	-0.841	-0.911	26.625	-0.100	-0.100	0.000	0.000	0.000	0.000
30	C	47	ASP	-1	-0.813	-0.890	29.733	-0.089	-0.089	0.000	0.000	0.000	0.000
31	C	48	ASP	-1	-0.888	-0.955	31.085	-0.066	-0.066	0.000	0.000	0.000	0.000
32	C	49	SER	0	-0.134	-0.078	33.826	0.006	0.006	0.000	0.000	0.000	0.000
33	C	50	GLY	0	-0.034	-0.002	33.770	0.004	0.004	0.000	0.000	0.000	0.000
34	C	51	MET	0	-0.089	-0.047	31.861	0.000	0.000	0.000	0.000	0.000	0.000
35	C	52	PRO	0	-0.013	-0.006	28.402	-0.003	-0.003	0.000	0.000	0.000	0.000
36	C	53	VAL	0	-0.006	-0.002	25.224	-0.005	-0.005	0.000	0.000	0.000	0.000
37	C	54	VAL	0	-0.012	-0.010	21.380	-0.004	-0.004	0.000	0.000	0.000	0.000
38	C	55	THR	0	-0.039	-0.027	19.642	-0.006	-0.006	0.000	0.000	0.000	0.000
39	C	56	SER	0	0.019	-0.002	15.499	-0.022	-0.022	0.000	0.000	0.000	0.000
40	C	57	GLY	0	0.046	0.024	12.778	0.037	0.037	0.000	0.000	0.000	0.000
41	C	59	LEU	0	0.015	0.010	9.916	0.127	0.127	0.000	0.000	0.000	0.000
42	C	60	GLY	0	0.063	0.032	8.523	-0.117	-0.117	0.000	0.000	0.000	0.000
43	C	61	LEU	0	0.010	0.005	7.865	-0.106	-0.106	0.000	0.000	0.000	0.000
44	C	62	GLU	-1	-0.929	-0.949	10.093	0.160	0.160	0.000	0.000	0.000	0.000
45	C	63	GLY	0	0.020	0.006	13.707	-0.033	-0.033	0.000	0.000	0.000	0.000
46	C	64	SER	0	0.002	-0.021	12.322	-0.042	-0.042	0.000	0.000	0.000	0.000
47	C	65	ASP	-1	-0.918	-0.951	14.405	-0.070	-0.070	0.000	0.000	0.000	0.000
48	C	66	PHE	0	-0.067	-0.046	16.890	-0.011	-0.011	0.000	0.000	0.000	0.000
49	C	67	GLN	0	-0.003	0.001	15.384	-0.013	-0.013	0.000	0.000	0.000	0.000
50	C	68	CYS	0	-0.081	-0.051	12.792	-0.052	-0.052	0.000	0.000	0.000	0.000
51	C	69	ARG	1	0.875	0.933	17.077	0.107	0.107	0.000	0.000	0.000	0.000
52	C	70	ASP	-1	-0.737	-0.837	20.732	-0.155	-0.155	0.000	0.000	0.000	0.000
53	C	71	THR	0	-0.060	-0.037	23.994	0.016	0.016	0.000	0.000	0.000	0.000
54	C	72	PRO	0	-0.027	-0.019	26.573	-0.002	-0.002	0.000	0.000	0.000	0.000
55	C	73	ILE	0	0.017	0.012	26.750	0.009	0.009	0.000	0.000	0.000	0.000
56	C	74	PRO	0	0.004	-0.008	30.751	-0.003	-0.003	0.000	0.000	0.000	0.000
57	C	75	HIS	0	-0.042	-0.026	33.586	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	76	GLN	0	0.008	0.011	27.702	0.002	0.002	0.000	0.000	0.000	0.000
59	C	77	ARG	1	0.753	0.872	30.341	0.099	0.099	0.000	0.000	0.000	0.000
60	C	78	ARG	1	0.875	0.910	23.057	0.105	0.105	0.000	0.000	0.000	0.000
61	C	79	SER	0	-0.087	-0.048	24.192	0.002	0.002	0.000	0.000	0.000	0.000
62	C	80	ILE	0	-0.014	-0.011	16.878	-0.016	-0.016	0.000	0.000	0.000	0.000
63	C	81	GLU	-1	-0.872	-0.927	17.946	-0.279	-0.279	0.000	0.000	0.000	0.000
64	C	83	CYS	0	-0.078	-0.006	11.021	0.140	0.140	0.000	0.000	0.000	0.000
65	C	84	THR	0	0.053	0.009	7.314	-0.095	-0.095	0.000	0.000	0.000	0.000
66	C	85	GLU	-1	-0.831	-0.899	8.017	-0.994	-0.994	0.000	0.000	0.000	0.000
67	C	86	ARG	1	0.795	0.873	9.225	0.696	0.696	0.000	0.000	0.000	0.000
68	C	87	ASN	0	0.046	0.008	5.944	-0.586	-0.586	0.000	0.000	0.000	0.000
69	C	88	GLU	-1	-0.812	-0.908	8.698	-0.471	-0.471	0.000	0.000	0.000	0.000
70	C	90	ASN	0	0.049	0.004	12.653	0.005	0.005	0.000	0.000	0.000	0.000
71	C	91	LYS	1	0.830	0.908	14.132	0.630	0.630	0.000	0.000	0.000	0.000
72	C	92	ASP	-1	-0.928	-0.936	16.686	-0.434	-0.434	0.000	0.000	0.000	0.000
73	C	93	LEU	0	-0.045	-0.004	14.830	0.008	0.008	0.000	0.000	0.000	0.000
74	C	94	HIS	0	-0.040	-0.027	18.813	0.026	0.026	0.000	0.000	0.000	0.000
75	C	95	PRO	0	0.028	0.045	20.524	0.020	0.020	0.000	0.000	0.000	0.000
76	C	96	THR	0	-0.033	-0.031	23.202	0.016	0.016	0.000	0.000	0.000	0.000
77	C	97	LEU	0	-0.003	-0.001	26.940	0.002	0.002	0.000	0.000	0.000	0.000
78	C	98	PRO	0	0.025	0.028	28.239	0.003	0.003	0.000	0.000	0.000	0.000
79	C	99	PRO	0	0.005	0.003	30.770	0.004	0.004	0.000	0.000	0.000	0.000
80	C	100	LEU	0	0.000	0.005	34.361	0.004	0.004	0.000	0.000	0.000	0.000

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