FMO DATABASE

FMODB ID: 2JR9R

Calculation Name: 3F31-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F31

Chain ID: A

ChEMBL ID:

UniProt ID: Q13813

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	137
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1125251.74668
FMO2-HF: Nuclear repulsion	1067879.723244
FMO2-HF: Total energy	-57372.023436
FMO2-MP2: Total energy	-57540.821338

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:11:THR)

Summations of interaction energy for fragment #1(A:11:THR)

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.
-11.496	-7.262	9.277	-6.504	-7.007	-0.041

Interaction energy analysis for fragmet #1(A:11:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.003

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	13	GLU	-1	-0.871	-0.936	3.249	-3.240	-1.560	-0.003	-0.629	-1.048	0.000
4	A	14	ASP	-1	-0.776	-0.882	2.287	-12.659	-10.360	6.938	-5.153	-4.084	-0.042
5	A	15	ILE	0	-0.151	-0.087	2.184	1.947	2.156	2.343	-0.715	-1.837	0.001
6	A	16	GLN	0	-0.045	-0.024	4.877	0.792	0.838	-0.001	-0.007	-0.038	0.000
7	A	17	GLU	-1	-0.838	-0.910	7.534	-0.845	-0.845	0.000	0.000	0.000	0.000
8	A	18	ARG	1	0.941	0.972	5.157	0.931	0.931	0.000	0.000	0.000	0.000
9	A	19	ARG	1	0.831	0.901	7.435	0.858	0.858	0.000	0.000	0.000	0.000
10	A	20	GLN	0	0.064	0.046	11.409	0.110	0.110	0.000	0.000	0.000	0.000
11	A	21	GLN	0	0.022	0.012	12.903	0.037	0.037	0.000	0.000	0.000	0.000
12	A	22	VAL	0	-0.033	-0.028	13.654	0.078	0.078	0.000	0.000	0.000	0.000
13	A	23	LEU	0	-0.008	-0.006	15.421	0.055	0.055	0.000	0.000	0.000	0.000
14	A	24	ASP	-1	-0.931	-0.948	17.323	-0.298	-0.298	0.000	0.000	0.000	0.000
15	A	25	ARG	1	0.953	0.962	19.003	0.277	0.277	0.000	0.000	0.000	0.000
16	A	26	TYR	0	-0.116	-0.042	19.285	0.034	0.034	0.000	0.000	0.000	0.000
17	A	27	HIS	0	-0.020	-0.014	21.132	0.045	0.045	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.955	0.979	23.804	0.164	0.164	0.000	0.000	0.000	0.000
19	A	29	PHE	0	0.055	0.024	26.631	0.002	0.002	0.000	0.000	0.000	0.000
20	A	30	LYS	1	0.993	0.999	27.775	0.117	0.117	0.000	0.000	0.000	0.000
21	A	31	GLU	-1	-0.802	-0.901	30.008	-0.093	-0.093	0.000	0.000	0.000	0.000
22	A	32	LEU	0	0.028	0.011	29.879	0.006	0.006	0.000	0.000	0.000	0.000
23	A	33	SER	0	-0.025	-0.017	25.893	0.003	0.003	0.000	0.000	0.000	0.000
24	A	34	THR	0	-0.047	-0.023	28.752	0.007	0.007	0.000	0.000	0.000	0.000
25	A	35	LEU	0	0.046	0.021	31.787	0.005	0.005	0.000	0.000	0.000	0.000
26	A	36	ARG	1	0.898	0.946	26.498	0.112	0.112	0.000	0.000	0.000	0.000
27	A	37	ARG	1	0.901	0.929	28.562	0.059	0.059	0.000	0.000	0.000	0.000
28	A	38	GLN	0	0.076	0.057	30.376	0.002	0.002	0.000	0.000	0.000	0.000
29	A	39	LYS	1	0.964	0.985	32.584	0.043	0.043	0.000	0.000	0.000	0.000
30	A	40	LEU	0	-0.046	-0.023	27.556	0.005	0.005	0.000	0.000	0.000	0.000
31	A	41	GLU	-1	-0.843	-0.914	32.076	-0.033	-0.033	0.000	0.000	0.000	0.000
32	A	42	ASP	-1	-0.804	-0.901	34.297	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	43	SER	0	-0.064	-0.030	34.355	0.003	0.003	0.000	0.000	0.000	0.000
34	A	44	TYR	0	-0.029	-0.020	29.196	0.005	0.005	0.000	0.000	0.000	0.000
35	A	45	ARG	1	0.787	0.857	35.975	0.024	0.024	0.000	0.000	0.000	0.000
36	A	46	PHE	0	0.020	0.006	38.973	0.002	0.002	0.000	0.000	0.000	0.000
37	A	47	GLN	0	-0.018	-0.014	34.963	0.004	0.004	0.000	0.000	0.000	0.000
38	A	48	PHE	0	-0.019	-0.017	35.858	0.003	0.003	0.000	0.000	0.000	0.000
39	A	49	PHE	0	0.063	0.040	40.958	0.001	0.001	0.000	0.000	0.000	0.000
40	A	50	GLN	0	0.009	0.009	43.102	0.001	0.001	0.000	0.000	0.000	0.000
41	A	51	ARG	1	0.916	0.956	36.964	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	52	ASP	-1	-0.839	-0.919	44.267	0.007	0.007	0.000	0.000	0.000	0.000
43	A	53	ALA	0	-0.013	-0.011	46.531	0.000	0.000	0.000	0.000	0.000	0.000
44	A	54	GLU	-1	-0.960	-0.985	46.917	0.010	0.010	0.000	0.000	0.000	0.000
45	A	55	GLU	-1	-0.963	-0.966	47.250	0.014	0.014	0.000	0.000	0.000	0.000
46	A	56	LEU	0	0.012	0.001	49.761	0.000	0.000	0.000	0.000	0.000	0.000
47	A	57	GLU	-1	-0.852	-0.910	52.270	0.003	0.003	0.000	0.000	0.000	0.000
48	A	58	LYS	1	0.818	0.892	51.532	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	59	TRP	0	0.008	0.010	53.998	0.000	0.000	0.000	0.000	0.000	0.000
50	A	60	ILE	0	0.026	0.003	55.701	0.000	0.000	0.000	0.000	0.000	0.000
51	A	61	GLN	0	0.002	0.009	57.726	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	62	GLU	-1	-0.835	-0.905	55.842	0.014	0.014	0.000	0.000	0.000	0.000
53	A	63	LYS	1	0.815	0.910	59.057	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	64	LEU	0	-0.016	-0.005	61.888	0.000	0.000	0.000	0.000	0.000	0.000
55	A	65	GLN	0	-0.034	0.000	63.287	0.000	0.000	0.000	0.000	0.000	0.000
56	A	66	ILE	0	0.060	0.032	62.198	0.000	0.000	0.000	0.000	0.000	0.000
57	A	67	ALA	0	-0.086	-0.031	65.940	0.000	0.000	0.000	0.000	0.000	0.000
58	A	68	SER	0	-0.094	-0.071	68.211	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	69	ASP	-1	-0.812	-0.890	68.545	0.010	0.010	0.000	0.000	0.000	0.000
60	A	70	GLU	-1	-0.919	-0.959	70.604	0.010	0.010	0.000	0.000	0.000	0.000
61	A	71	ASN	0	0.014	0.000	74.088	0.000	0.000	0.000	0.000	0.000	0.000
62	A	72	TYR	0	-0.022	-0.041	76.246	0.000	0.000	0.000	0.000	0.000	0.000
63	A	73	LYS	1	0.871	0.946	73.202	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	74	ASP	-1	-0.854	-0.935	79.672	0.008	0.008	0.000	0.000	0.000	0.000
65	A	75	PRO	0	-0.021	-0.009	76.956	0.000	0.000	0.000	0.000	0.000	0.000
66	A	76	THR	0	-0.057	-0.016	75.331	0.000	0.000	0.000	0.000	0.000	0.000
67	A	77	ASN	0	0.092	0.045	78.092	0.000	0.000	0.000	0.000	0.000	0.000
68	A	78	LEU	0	0.083	0.025	78.819	0.000	0.000	0.000	0.000	0.000	0.000
69	A	79	GLN	0	0.042	0.021	78.038	0.000	0.000	0.000	0.000	0.000	0.000
70	A	80	GLY	0	0.020	0.004	75.532	0.000	0.000	0.000	0.000	0.000	0.000
71	A	81	LYS	1	0.816	0.900	74.148	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	82	LEU	0	0.048	0.025	73.998	0.000	0.000	0.000	0.000	0.000	0.000
73	A	83	GLN	0	-0.012	0.006	70.550	0.000	0.000	0.000	0.000	0.000	0.000
74	A	84	LYS	1	0.932	0.954	69.796	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	85	HIS	0	-0.050	-0.024	69.103	0.001	0.001	0.000	0.000	0.000	0.000
76	A	86	GLN	0	0.031	0.012	69.606	0.000	0.000	0.000	0.000	0.000	0.000
77	A	87	ALA	0	-0.013	0.001	66.030	0.000	0.000	0.000	0.000	0.000	0.000
78	A	88	PHE	0	-0.017	-0.006	64.749	0.000	0.000	0.000	0.000	0.000	0.000
79	A	89	GLU	-1	-0.822	-0.935	64.779	0.005	0.005	0.000	0.000	0.000	0.000
80	A	90	ALA	0	-0.053	-0.016	64.789	0.000	0.000	0.000	0.000	0.000	0.000
81	A	91	GLU	-1	-0.829	-0.911	58.924	0.011	0.011	0.000	0.000	0.000	0.000
82	A	92	VAL	0	0.026	-0.001	60.171	0.000	0.000	0.000	0.000	0.000	0.000
83	A	93	GLN	0	-0.009	-0.007	60.761	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	94	ALA	0	-0.046	-0.005	58.968	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	95	ASN	0	-0.002	-0.003	54.849	0.000	0.000	0.000	0.000	0.000	0.000
86	A	96	SER	0	-0.011	-0.013	56.601	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	97	GLY	0	0.005	0.004	55.048	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	98	ALA	0	-0.012	-0.010	52.324	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	99	ILE	0	0.030	0.002	52.119	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	100	VAL	0	0.007	0.012	53.871	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	101	LYS	1	0.940	0.983	47.805	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	102	LEU	0	0.002	0.008	47.982	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	103	ASP	-1	-0.807	-0.878	49.712	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	104	GLU	-1	-0.966	-0.968	48.292	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	105	THR	0	-0.022	-0.022	44.186	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	106	GLY	0	-0.007	-0.023	46.084	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	107	ASN	0	-0.038	-0.047	48.107	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	108	LEU	0	-0.007	0.030	43.802	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	109	MET	0	-0.001	0.004	42.754	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	110	ILE	0	-0.015	-0.009	45.171	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	111	SER	0	-0.097	-0.049	47.402	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	112	GLU	-1	-0.801	-0.868	41.710	-0.026	-0.026	0.000	0.000	0.000	0.000
103	A	113	GLY	0	-0.028	0.002	44.377	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	114	HIS	0	-0.034	-0.005	40.166	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	115	PHE	0	0.018	0.002	38.351	0.001	0.001	0.000	0.000	0.000	0.000
106	A	116	ALA	0	-0.042	-0.013	43.095	0.001	0.001	0.000	0.000	0.000	0.000
107	A	117	SER	0	0.039	-0.010	45.022	0.002	0.002	0.000	0.000	0.000	0.000
108	A	118	GLU	-1	-0.826	-0.881	47.876	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	119	THR	0	-0.003	-0.003	47.312	0.001	0.001	0.000	0.000	0.000	0.000
110	A	120	ILE	0	-0.009	0.008	44.732	0.002	0.002	0.000	0.000	0.000	0.000
111	A	121	ARG	1	0.867	0.911	49.246	0.016	0.016	0.000	0.000	0.000	0.000
112	A	122	THR	0	-0.023	-0.031	52.590	0.001	0.001	0.000	0.000	0.000	0.000
113	A	123	ARG	1	0.809	0.879	47.760	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	124	LEU	0	0.007	0.013	51.033	0.001	0.001	0.000	0.000	0.000	0.000
115	A	125	MET	0	-0.052	-0.027	54.005	0.001	0.001	0.000	0.000	0.000	0.000
116	A	126	GLU	-1	-0.808	-0.886	56.216	0.000	0.000	0.000	0.000	0.000	0.000
117	A	127	LEU	0	0.011	0.004	52.036	0.001	0.001	0.000	0.000	0.000	0.000
118	A	128	HIS	1	0.840	0.884	56.238	0.004	0.004	0.000	0.000	0.000	0.000
119	A	129	ARG	1	0.833	0.916	59.318	0.001	0.001	0.000	0.000	0.000	0.000
120	A	130	GLN	0	0.008	-0.018	59.354	0.000	0.000	0.000	0.000	0.000	0.000
121	A	131	TRP	0	0.015	0.014	59.020	0.001	0.001	0.000	0.000	0.000	0.000
122	A	132	GLU	-1	-0.902	-0.957	61.160	0.000	0.000	0.000	0.000	0.000	0.000
123	A	133	LEU	0	-0.050	-0.021	64.388	0.000	0.000	0.000	0.000	0.000	0.000
124	A	134	LEU	0	-0.002	-0.003	61.329	0.001	0.001	0.000	0.000	0.000	0.000
125	A	135	LEU	0	0.011	0.004	63.912	0.001	0.001	0.000	0.000	0.000	0.000
126	A	136	GLU	-1	-0.883	-0.908	66.576	0.001	0.001	0.000	0.000	0.000	0.000
127	A	137	LYS	1	0.841	0.884	68.102	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	138	MET	0	-0.025	0.027	66.260	0.001	0.001	0.000	0.000	0.000	0.000
129	A	139	ARG	1	0.885	0.912	69.513	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	140	GLU	-1	-0.836	-0.898	72.402	0.003	0.003	0.000	0.000	0.000	0.000
131	A	141	LYS	1	0.852	0.934	70.175	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	142	GLY	0	0.053	0.023	73.479	0.000	0.000	0.000	0.000	0.000	0.000
133	A	143	ILE	0	-0.006	-0.011	74.850	0.000	0.000	0.000	0.000	0.000	0.000
134	A	144	LYS	1	0.820	0.921	77.115	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	145	LEU	0	-0.050	-0.022	74.645	0.000	0.000	0.000	0.000	0.000	0.000
136	A	146	LEU	0	-0.033	-0.015	78.845	0.000	0.000	0.000	0.000	0.000	0.000
137	A	147	GLN	0	-0.031	0.026	81.674	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:THR)