FMO DATABASE

FMODB ID: YVQZ2

Calculation Name: 3FJS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FJS

Chain ID: A

ChEMBL ID:

UniProt ID: Q46TU1

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptAll
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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-699915.226659
FMO2-HF: Nuclear repulsion	661524.87476
FMO2-HF: Total energy	-38390.351899
FMO2-MP2: Total energy	-38502.376564

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(A:4:PRO)

Summations of interaction energy for fragment #1(A:4: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.
-2.018	-0.27	-0.008	-0.783	-0.956	0.003

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / 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

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	6	LEU	0	-0.044	-0.015	3.856	-0.698	1.050	-0.008	-0.783	-0.956	0.003
4	A	7	SER	0	-0.004	-0.018	6.434	0.609	0.609	0.000	0.000	0.000	0.000
5	A	8	SER	0	-0.064	-0.045	8.473	-0.030	-0.030	0.000	0.000	0.000	0.000
6	A	9	GLY	0	0.019	0.010	12.238	0.084	0.084	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.862	-0.899	6.662	-1.485	-1.485	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.009	-0.015	8.503	0.035	0.035	0.000	0.000	0.000	0.000
9	A	12	ALA	0	0.029	0.017	6.827	-0.218	-0.218	0.000	0.000	0.000	0.000
10	A	13	SER	0	-0.021	-0.008	8.516	0.228	0.228	0.000	0.000	0.000	0.000
11	A	14	VAL	0	0.022	0.000	10.443	-0.081	-0.081	0.000	0.000	0.000	0.000
12	A	15	LEU	0	0.011	0.010	13.159	0.076	0.076	0.000	0.000	0.000	0.000
13	A	16	PRO	0	-0.027	-0.014	14.643	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	17	LEU	0	0.032	0.022	11.772	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.008	-0.003	15.630	0.037	0.037	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.908	0.945	19.243	0.104	0.104	0.000	0.000	0.000	0.000
17	A	20	GLN	0	0.024	0.009	14.514	0.045	0.045	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.036	0.017	15.158	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	22	THR	0	-0.004	-0.023	15.644	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	23	GLN	0	-0.039	-0.014	15.345	0.018	0.018	0.000	0.000	0.000	0.000
21	A	24	THR	0	-0.034	-0.016	10.101	0.010	0.010	0.000	0.000	0.000	0.000
22	A	25	PRO	0	-0.003	0.006	8.558	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	26	SER	0	0.004	-0.005	10.106	-0.098	-0.098	0.000	0.000	0.000	0.000
24	A	27	ALA	0	-0.005	-0.005	5.720	0.082	0.082	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.001	-0.001	7.049	0.007	0.007	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.019	-0.005	5.477	-0.593	-0.593	0.000	0.000	0.000	0.000
27	A	30	PHE	0	0.041	0.006	6.498	-0.747	-0.747	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.838	0.928	8.226	0.727	0.727	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.831	-0.902	10.033	-0.354	-0.354	0.000	0.000	0.000	0.000
30	A	33	HIS	0	-0.016	-0.013	13.076	0.036	0.036	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.915	0.943	16.560	0.292	0.292	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.001	0.007	15.163	0.022	0.022	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.846	-0.918	11.606	-0.527	-0.527	0.000	0.000	0.000	0.000
34	A	37	VAL	0	0.010	0.015	11.281	0.094	0.094	0.000	0.000	0.000	0.000
35	A	38	MET	0	0.014	-0.001	9.871	-0.206	-0.206	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.914	0.980	8.758	0.877	0.877	0.000	0.000	0.000	0.000
37	A	40	MET	0	0.017	0.007	11.055	0.002	0.002	0.000	0.000	0.000	0.000
38	A	41	VAL	0	-0.014	-0.023	12.202	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.035	-0.011	14.920	0.038	0.038	0.000	0.000	0.000	0.000
40	A	43	PRO	0	0.033	0.015	18.435	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.033	-0.004	21.052	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.012	0.013	24.680	0.012	0.012	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.841	0.927	19.705	0.103	0.103	0.000	0.000	0.000	0.000
44	A	47	GLN	0	0.025	0.008	23.436	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	48	VAL	0	-0.055	-0.030	20.241	0.006	0.006	0.000	0.000	0.000	0.000
46	A	49	GLY	0	0.054	0.030	23.593	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	50	SER	0	0.012	0.002	25.545	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	51	HIS	0	-0.021	-0.007	21.939	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	52	SER	0	0.037	0.005	25.645	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.007	-0.010	20.331	0.000	0.000	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.018	0.002	23.220	0.005	0.005	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.028	0.025	23.289	0.011	0.011	0.000	0.000	0.000	0.000
53	A	56	PRO	0	-0.024	-0.008	23.725	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	57	SER	0	0.001	-0.004	20.452	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	58	THR	0	0.009	-0.005	19.307	0.024	0.024	0.000	0.000	0.000	0.000
56	A	59	ILE	0	-0.010	-0.002	19.153	-0.038	-0.038	0.000	0.000	0.000	0.000
57	A	60	GLN	0	0.015	0.009	18.704	0.010	0.010	0.000	0.000	0.000	0.000
58	A	61	CYS	0	-0.046	0.001	18.778	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	62	LEU	0	0.016	0.017	14.616	0.004	0.004	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.746	-0.848	16.969	-0.283	-0.283	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.021	0.025	21.005	0.000	0.000	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.823	-0.906	23.742	-0.125	-0.125	0.000	0.000	0.000	0.000
63	A	66	VAL	0	-0.024	-0.015	22.351	0.003	0.003	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.801	-0.871	25.173	-0.102	-0.102	0.000	0.000	0.000	0.000
65	A	68	ILE	0	-0.029	-0.009	22.916	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.047	0.035	27.013	0.003	0.003	0.000	0.000	0.000	0.000
67	A	70	VAL	0	-0.043	-0.045	28.353	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	71	ASP	-1	-0.830	-0.922	30.724	-0.098	-0.098	0.000	0.000	0.000	0.000
69	A	72	GLY	0	-0.014	0.001	33.757	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	73	ALA	0	-0.089	-0.049	33.809	0.002	0.002	0.000	0.000	0.000	0.000
71	A	74	GLN	0	0.031	0.014	30.448	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.892	0.955	28.601	0.126	0.126	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.793	0.859	28.489	0.099	0.099	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.022	0.001	24.060	0.000	0.000	0.000	0.000	0.000	0.000
75	A	78	HIS	1	0.849	0.899	26.040	0.149	0.149	0.000	0.000	0.000	0.000
76	A	79	GLN	0	-0.056	-0.041	21.163	0.004	0.004	0.000	0.000	0.000	0.000
77	A	80	GLY	0	-0.003	0.006	22.940	0.014	0.014	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.832	-0.898	24.259	-0.182	-0.182	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.032	-0.034	21.621	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.007	0.008	23.664	0.020	0.020	0.000	0.000	0.000	0.000
81	A	84	TYR	0	0.006	-0.010	23.761	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	85	LEU	0	-0.006	-0.001	22.997	0.019	0.019	0.000	0.000	0.000	0.000
83	A	86	GLY	0	0.047	0.019	25.137	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	87	ALA	0	-0.020	-0.008	26.288	0.000	0.000	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.006	0.002	26.791	0.011	0.011	0.000	0.000	0.000	0.000
86	A	89	ALA	0	-0.006	0.017	27.768	0.009	0.009	0.000	0.000	0.000	0.000
87	A	90	ALA	0	0.023	0.033	27.360	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	91	HIS	1	0.809	0.884	22.461	0.171	0.171	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.839	-0.896	25.941	-0.110	-0.110	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.008	-0.020	21.109	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	94	ASN	0	-0.021	-0.016	24.366	0.019	0.019	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.019	0.018	22.029	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	96	ILE	0	-0.019	0.002	24.043	0.015	0.015	0.000	0.000	0.000	0.000
94	A	97	THR	0	-0.018	-0.019	23.896	0.010	0.010	0.000	0.000	0.000	0.000
95	A	98	ASN	0	0.002	-0.006	20.931	0.000	0.000	0.000	0.000	0.000	0.000
96	A	99	THR	0	-0.032	-0.021	20.013	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	100	SER	0	-0.013	-0.041	14.773	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	101	LEU	0	0.033	0.006	15.667	0.017	0.017	0.000	0.000	0.000	0.000
99	A	102	LEU	0	0.019	0.025	13.033	-0.056	-0.056	0.000	0.000	0.000	0.000
100	A	103	VAL	0	-0.004	-0.003	14.377	0.068	0.068	0.000	0.000	0.000	0.000
101	A	104	THR	0	-0.021	-0.017	14.385	-0.111	-0.111	0.000	0.000	0.000	0.000
102	A	105	VAL	0	-0.001	-0.008	16.375	0.068	0.068	0.000	0.000	0.000	0.000
103	A	106	VAL	0	0.028	0.017	17.321	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.084	-0.038	15.444	0.029	0.029	0.000	0.000	0.000	0.000
105	A	108	VAL	0	0.004	0.001	20.006	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)