FMO DATABASE

FMODB ID: 6YGJZ

Calculation Name: 3FAC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FAC

Chain ID: A

ChEMBL ID:

UniProt ID: Q3J4G5

Base Structure: X-ray

Registration Date: 2023-09-22

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	109
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-861226.242587
FMO2-HF: Nuclear repulsion	816828.94436
FMO2-HF: Total energy	-44397.298228
FMO2-MP2: Total energy	-44522.23296

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:1:MET)

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

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.
-23.058	-12.235	6.11	-5.654	-11.281	-0.023

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.008

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	3	GLY	0	0.025	0.025	3.427	-1.462	0.641	0.014	-1.034	-1.084	0.001
4	A	4	THR	0	-0.006	-0.007	5.324	0.040	0.079	-0.001	-0.003	-0.035	0.000
5	A	5	CYS	0	-0.121	-0.050	8.948	0.126	0.126	0.000	0.000	0.000	0.000
6	A	6	HIS	0	0.084	0.026	12.048	0.020	0.020	0.000	0.000	0.000	0.000
7	A	7	CYS	0	-0.107	-0.133	14.502	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.085	0.055	13.378	0.000	0.000	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.029	-0.041	14.458	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.030	-0.041	11.799	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.835	-0.910	8.516	0.082	0.082	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.063	-0.025	6.120	0.166	0.166	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.772	-0.859	3.374	-0.962	-0.606	0.008	-0.081	-0.283	0.000
14	A	14	VAL	0	-0.050	-0.035	3.331	0.890	1.572	0.006	-0.179	-0.509	0.000
15	A	15	GLU	-1	-0.867	-0.919	2.551	-17.897	-13.509	1.581	-2.722	-3.246	-0.033
16	A	16	LEU	0	-0.057	-0.031	4.024	0.370	1.074	0.090	-0.156	-0.638	0.001
17	A	17	LEU	0	-0.034	-0.018	6.353	-0.290	-0.290	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.066	-0.048	10.026	-0.163	-0.163	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.028	0.026	5.926	0.029	0.029	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.045	-0.004	2.801	-1.313	-0.207	0.638	-0.375	-1.369	0.002
21	A	21	ALA	0	-0.019	0.005	7.866	-0.111	-0.111	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.893	-0.937	11.093	0.289	0.289	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.018	0.010	10.088	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.921	0.967	12.124	-0.288	-0.288	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.969	0.971	14.926	-0.314	-0.314	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.025	0.026	17.540	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.740	-0.879	20.098	0.129	0.129	0.000	0.000	0.000	0.000
28	A	28	CYS	0	-0.075	-0.019	22.550	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.035	0.002	24.788	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.058	0.024	19.934	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	CYS	0	0.009	-0.027	19.643	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.884	0.942	20.526	-0.084	-0.084	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.878	0.931	22.923	-0.079	-0.079	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.826	0.948	16.514	-0.130	-0.130	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.067	0.032	18.963	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.040	-0.017	13.422	0.024	0.024	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.021	0.023	11.380	-0.069	-0.069	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.038	-0.023	10.800	0.116	0.116	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.056	0.033	7.599	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.002	-0.011	9.726	-0.069	-0.069	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.046	0.028	7.778	0.126	0.126	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.968	0.999	9.674	0.518	0.518	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.006	0.009	11.051	-0.140	-0.140	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.060	-0.034	12.109	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.835	-0.920	7.686	-0.895	-0.895	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.046	-0.012	6.669	-0.628	-0.628	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.799	0.859	7.078	0.913	0.913	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.026	-0.025	8.429	-0.133	-0.133	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.005	0.006	7.871	0.083	0.083	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.815	0.896	10.846	0.124	0.124	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.092	0.045	13.833	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.032	-0.010	16.076	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.871	-0.942	17.187	-0.074	-0.074	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.017	-0.017	18.135	0.029	0.029	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.007	0.014	14.148	0.019	0.019	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.035	-0.012	18.436	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.031	-0.003	19.595	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.020	-0.014	21.171	0.011	0.011	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.019	-0.001	22.339	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.013	-0.004	23.068	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.050	0.033	27.365	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.038	-0.011	27.115	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.904	0.952	26.532	0.011	0.011	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.027	0.042	23.582	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.037	0.011	20.760	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.826	0.941	19.323	0.076	0.076	0.000	0.000	0.000	0.000
67	A	67	HIS	0	0.022	0.011	17.628	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	TRP	0	0.084	0.035	15.169	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.025	-0.015	15.770	0.027	0.027	0.000	0.000	0.000	0.000
70	A	70	CYS	0	-0.016	0.017	15.392	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.917	0.968	17.281	0.028	0.028	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.029	-0.038	19.599	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	CYM	-1	-0.742	-0.741	16.442	0.082	0.082	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.002	0.009	19.091	0.017	0.017	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.012	-0.015	12.817	0.019	0.019	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.045	-0.036	13.020	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.057	0.024	10.641	0.102	0.102	0.000	0.000	0.000	0.000
78	A	78	HIS	0	0.082	0.045	10.179	0.102	0.102	0.000	0.000	0.000	0.000
79	A	79	HIS	0	-0.048	-0.035	12.060	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.024	0.025	14.508	0.014	0.014	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.830	0.900	13.528	-0.151	-0.151	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.945	0.958	18.194	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.065	-0.027	20.285	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.042	-0.002	18.135	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.002	-0.004	18.332	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.854	-0.923	17.571	-0.250	-0.250	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.838	-0.895	13.990	-0.035	-0.035	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.011	-0.019	10.923	0.067	0.067	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.080	-0.036	11.888	0.068	0.068	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.025	0.000	6.216	-0.153	-0.153	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.019	-0.012	9.477	0.359	0.359	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.065	0.004	6.622	0.051	0.051	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.021	-0.008	6.895	0.441	0.441	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.043	-0.009	6.474	-0.156	-0.156	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.041	-0.014	2.291	-2.282	-1.872	3.741	-0.920	-3.232	0.006
96	A	96	GLU	-1	-0.797	-0.899	3.874	0.313	0.735	0.001	-0.043	-0.381	0.000
97	A	97	GLY	0	-0.014	-0.006	4.142	-0.282	-0.053	0.000	-0.051	-0.178	0.000
98	A	98	VAL	0	-0.032	-0.004	4.265	-0.339	0.045	0.032	-0.090	-0.326	0.000
99	A	99	ASN	0	-0.031	-0.019	6.919	-0.144	-0.144	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.018	-0.013	10.656	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.929	0.975	11.803	-0.335	-0.335	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.857	-0.931	10.815	0.359	0.359	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.056	-0.018	7.977	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.019	0.003	11.983	-0.059	-0.059	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.937	-0.971	15.593	0.277	0.277	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.022	-0.013	13.469	0.025	0.025	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.024	-0.019	16.680	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	108	TRP	0	0.041	0.017	18.562	0.032	0.032	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.068	-0.032	18.956	-0.025	-0.025	0.000	0.000	0.000	0.000

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