FMO DATABASE

FMODB ID: 72NQK

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	OptH
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	-1124054.810956
FMO2-HF: Nuclear repulsion	1066683.657955
FMO2-HF: Total energy	-57371.153002
FMO2-MP2: Total energy	-57539.948432

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.
-9.831	-4.545	9.181	-6.859	-7.61	-0.042

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 : 0.049 / q_NPA : 0.012

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	-0.864	-0.933	3.259	-3.373	-1.686	-0.003	-0.635	-1.048	0.001
4	A	14	ASP	-1	-0.771	-0.878	2.270	-11.006	-7.237	5.609	-5.200	-4.179	-0.045
5	A	15	ILE	0	-0.183	-0.106	2.173	2.076	1.863	3.576	-1.013	-2.351	0.002
6	A	16	GLN	0	-0.049	-0.027	4.715	0.663	0.706	-0.001	-0.011	-0.032	0.000
7	A	17	GLU	-1	-0.840	-0.916	7.494	-0.809	-0.809	0.000	0.000	0.000	0.000
8	A	18	ARG	1	0.936	0.972	5.307	1.145	1.145	0.000	0.000	0.000	0.000
9	A	19	ARG	1	0.850	0.915	7.863	0.755	0.755	0.000	0.000	0.000	0.000
10	A	20	GLN	0	0.076	0.051	11.258	0.114	0.114	0.000	0.000	0.000	0.000
11	A	21	GLN	0	0.042	0.024	12.737	0.032	0.032	0.000	0.000	0.000	0.000
12	A	22	VAL	0	-0.051	-0.037	13.642	0.079	0.079	0.000	0.000	0.000	0.000
13	A	23	LEU	0	-0.018	-0.013	15.282	0.056	0.056	0.000	0.000	0.000	0.000
14	A	24	ASP	-1	-0.905	-0.941	17.080	-0.297	-0.297	0.000	0.000	0.000	0.000
15	A	25	ARG	1	0.935	0.963	18.636	0.274	0.274	0.000	0.000	0.000	0.000
16	A	26	TYR	0	-0.116	-0.045	19.200	0.037	0.037	0.000	0.000	0.000	0.000
17	A	27	HIS	0	-0.030	-0.017	20.803	0.040	0.040	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.955	0.982	23.731	0.162	0.162	0.000	0.000	0.000	0.000
19	A	29	PHE	0	0.064	0.024	26.328	0.003	0.003	0.000	0.000	0.000	0.000
20	A	30	LYS	1	0.974	0.988	27.638	0.113	0.113	0.000	0.000	0.000	0.000
21	A	31	GLU	-1	-0.796	-0.903	29.870	-0.093	-0.093	0.000	0.000	0.000	0.000
22	A	32	LEU	0	0.030	0.014	29.645	0.005	0.005	0.000	0.000	0.000	0.000
23	A	33	SER	0	-0.045	-0.029	25.831	0.004	0.004	0.000	0.000	0.000	0.000
24	A	34	THR	0	-0.050	-0.027	28.643	0.006	0.006	0.000	0.000	0.000	0.000
25	A	35	LEU	0	0.058	0.028	31.677	0.005	0.005	0.000	0.000	0.000	0.000
26	A	36	ARG	1	0.920	0.966	25.670	0.112	0.112	0.000	0.000	0.000	0.000
27	A	37	ARG	1	0.983	0.981	28.136	0.068	0.068	0.000	0.000	0.000	0.000
28	A	38	GLN	0	0.087	0.058	30.297	0.001	0.001	0.000	0.000	0.000	0.000
29	A	39	LYS	1	0.967	0.987	31.876	0.049	0.049	0.000	0.000	0.000	0.000
30	A	40	LEU	0	-0.060	-0.039	27.507	0.004	0.004	0.000	0.000	0.000	0.000
31	A	41	GLU	-1	-0.922	-0.963	32.067	-0.031	-0.031	0.000	0.000	0.000	0.000
32	A	42	ASP	-1	-0.857	-0.926	34.238	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	43	SER	0	-0.060	-0.026	34.314	0.004	0.004	0.000	0.000	0.000	0.000
34	A	44	TYR	0	-0.036	-0.023	29.357	0.006	0.006	0.000	0.000	0.000	0.000
35	A	45	ARG	1	0.865	0.923	35.945	0.025	0.025	0.000	0.000	0.000	0.000
36	A	46	PHE	0	0.014	0.006	38.929	0.002	0.002	0.000	0.000	0.000	0.000
37	A	47	GLN	0	-0.033	-0.024	35.254	0.004	0.004	0.000	0.000	0.000	0.000
38	A	48	PHE	0	-0.012	-0.014	35.864	0.003	0.003	0.000	0.000	0.000	0.000
39	A	49	PHE	0	0.065	0.045	40.937	0.001	0.001	0.000	0.000	0.000	0.000
40	A	50	GLN	0	-0.004	-0.004	43.107	0.001	0.001	0.000	0.000	0.000	0.000
41	A	51	ARG	1	0.903	0.951	37.046	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	52	ASP	-1	-0.822	-0.902	44.266	0.005	0.005	0.000	0.000	0.000	0.000
43	A	53	ALA	0	-0.069	-0.039	46.519	0.000	0.000	0.000	0.000	0.000	0.000
44	A	54	GLU	-1	-0.951	-0.982	46.880	0.008	0.008	0.000	0.000	0.000	0.000
45	A	55	GLU	-1	-0.951	-0.958	47.042	0.010	0.010	0.000	0.000	0.000	0.000
46	A	56	LEU	0	-0.007	-0.013	49.766	0.000	0.000	0.000	0.000	0.000	0.000
47	A	57	GLU	-1	-0.878	-0.946	52.271	0.001	0.001	0.000	0.000	0.000	0.000
48	A	58	LYS	1	0.867	0.922	51.209	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	59	TRP	0	0.018	0.012	54.005	0.000	0.000	0.000	0.000	0.000	0.000
50	A	60	ILE	0	0.031	0.001	55.710	0.000	0.000	0.000	0.000	0.000	0.000
51	A	61	GLN	0	-0.005	-0.003	57.738	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	62	GLU	-1	-0.886	-0.934	55.660	0.011	0.011	0.000	0.000	0.000	0.000
53	A	63	LYS	1	0.878	0.955	59.420	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	64	LEU	0	-0.030	-0.007	62.033	0.000	0.000	0.000	0.000	0.000	0.000
55	A	65	GLN	0	-0.026	0.000	63.118	0.000	0.000	0.000	0.000	0.000	0.000
56	A	66	ILE	0	0.085	0.048	62.356	0.000	0.000	0.000	0.000	0.000	0.000
57	A	67	ALA	0	-0.126	-0.044	65.940	0.000	0.000	0.000	0.000	0.000	0.000
58	A	68	SER	0	-0.109	-0.081	68.223	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	69	ASP	-1	-0.844	-0.895	67.491	0.008	0.008	0.000	0.000	0.000	0.000
60	A	70	GLU	-1	-0.881	-0.950	70.531	0.008	0.008	0.000	0.000	0.000	0.000
61	A	71	ASN	0	-0.026	-0.010	73.947	0.000	0.000	0.000	0.000	0.000	0.000
62	A	72	TYR	0	-0.025	-0.041	76.231	0.000	0.000	0.000	0.000	0.000	0.000
63	A	73	LYS	1	0.849	0.940	73.064	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	74	ASP	-1	-0.853	-0.939	79.597	0.007	0.007	0.000	0.000	0.000	0.000
65	A	75	PRO	0	-0.038	-0.015	76.805	0.000	0.000	0.000	0.000	0.000	0.000
66	A	76	THR	0	-0.067	-0.021	75.448	0.000	0.000	0.000	0.000	0.000	0.000
67	A	77	ASN	0	0.102	0.051	78.063	0.000	0.000	0.000	0.000	0.000	0.000
68	A	78	LEU	0	0.090	0.023	78.838	0.000	0.000	0.000	0.000	0.000	0.000
69	A	79	GLN	0	0.042	0.024	77.951	0.000	0.000	0.000	0.000	0.000	0.000
70	A	80	GLY	0	0.017	0.003	75.545	0.000	0.000	0.000	0.000	0.000	0.000
71	A	81	LYS	1	0.835	0.913	74.162	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	82	LEU	0	0.045	0.025	74.007	0.000	0.000	0.000	0.000	0.000	0.000
73	A	83	GLN	0	-0.006	0.009	70.766	0.000	0.000	0.000	0.000	0.000	0.000
74	A	84	LYS	1	0.938	0.954	69.808	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	85	HIS	0	-0.035	-0.010	69.109	0.000	0.000	0.000	0.000	0.000	0.000
76	A	86	GLN	0	0.020	0.006	69.603	0.000	0.000	0.000	0.000	0.000	0.000
77	A	87	ALA	0	-0.006	0.005	65.965	0.000	0.000	0.000	0.000	0.000	0.000
78	A	88	PHE	0	-0.022	-0.006	64.880	0.000	0.000	0.000	0.000	0.000	0.000
79	A	89	GLU	-1	-0.838	-0.948	64.773	0.004	0.004	0.000	0.000	0.000	0.000
80	A	90	ALA	0	-0.038	-0.010	64.727	0.000	0.000	0.000	0.000	0.000	0.000
81	A	91	GLU	-1	-0.901	-0.957	59.158	0.009	0.009	0.000	0.000	0.000	0.000
82	A	92	VAL	0	0.028	0.002	60.157	0.000	0.000	0.000	0.000	0.000	0.000
83	A	93	GLN	0	-0.035	-0.021	60.740	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	94	ALA	0	-0.040	-0.007	58.903	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	95	ASN	0	0.000	-0.002	54.846	0.000	0.000	0.000	0.000	0.000	0.000
86	A	96	SER	0	-0.015	-0.012	56.576	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	97	GLY	0	0.015	0.006	55.010	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	98	ALA	0	-0.032	-0.022	52.288	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	99	ILE	0	0.039	0.010	52.086	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	100	VAL	0	0.002	0.012	53.691	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	101	LYS	1	0.965	0.982	48.807	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	102	LEU	0	0.028	0.020	47.864	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	103	ASP	-1	-0.794	-0.878	49.666	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	104	GLU	-1	-0.988	-0.981	48.279	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	105	THR	0	0.004	-0.002	44.184	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	106	GLY	0	-0.018	-0.026	46.026	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	107	ASN	0	-0.002	-0.025	48.056	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	108	LEU	0	-0.007	0.023	43.702	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	109	MET	0	-0.012	0.001	42.645	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	110	ILE	0	-0.028	-0.011	45.105	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	111	SER	0	-0.104	-0.054	47.354	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	112	GLU	-1	-0.826	-0.903	41.806	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	113	GLY	0	-0.034	-0.002	44.291	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	114	HIS	0	-0.013	0.008	40.218	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	115	PHE	0	0.037	0.006	38.412	0.001	0.001	0.000	0.000	0.000	0.000
106	A	116	ALA	0	-0.038	-0.016	43.016	0.001	0.001	0.000	0.000	0.000	0.000
107	A	117	SER	0	0.025	-0.013	44.985	0.002	0.002	0.000	0.000	0.000	0.000
108	A	118	GLU	-1	-0.964	-0.977	47.828	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	119	THR	0	0.014	-0.001	47.226	0.001	0.001	0.000	0.000	0.000	0.000
110	A	120	ILE	0	0.002	0.012	44.827	0.002	0.002	0.000	0.000	0.000	0.000
111	A	121	ARG	1	0.971	0.990	49.212	0.017	0.017	0.000	0.000	0.000	0.000
112	A	122	THR	0	-0.019	-0.018	52.548	0.001	0.001	0.000	0.000	0.000	0.000
113	A	123	ARG	1	0.859	0.929	47.472	0.002	0.002	0.000	0.000	0.000	0.000
114	A	124	LEU	0	0.004	0.011	50.812	0.001	0.001	0.000	0.000	0.000	0.000
115	A	125	MET	0	-0.050	-0.025	53.972	0.001	0.001	0.000	0.000	0.000	0.000
116	A	126	GLU	-1	-0.814	-0.893	56.199	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	127	LEU	0	-0.004	-0.002	51.999	0.001	0.001	0.000	0.000	0.000	0.000
118	A	128	HIS	1	0.812	0.870	56.062	0.006	0.006	0.000	0.000	0.000	0.000
119	A	129	ARG	1	0.877	0.950	59.289	0.003	0.003	0.000	0.000	0.000	0.000
120	A	130	GLN	0	0.004	-0.015	59.230	0.000	0.000	0.000	0.000	0.000	0.000
121	A	131	TRP	0	0.026	0.012	58.905	0.001	0.001	0.000	0.000	0.000	0.000
122	A	132	GLU	-1	-0.919	-0.958	61.141	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	133	LEU	0	-0.016	-0.001	64.364	0.000	0.000	0.000	0.000	0.000	0.000
124	A	134	LEU	0	-0.011	-0.015	61.411	0.001	0.001	0.000	0.000	0.000	0.000
125	A	135	LEU	0	0.002	-0.002	63.760	0.001	0.001	0.000	0.000	0.000	0.000
126	A	136	GLU	-1	-0.945	-0.965	66.557	0.000	0.000	0.000	0.000	0.000	0.000
127	A	137	LYS	1	0.948	0.964	68.066	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	138	MET	0	-0.012	0.028	66.732	0.001	0.001	0.000	0.000	0.000	0.000
129	A	139	ARG	1	0.953	0.971	69.506	0.000	0.000	0.000	0.000	0.000	0.000
130	A	140	GLU	-1	-0.945	-0.972	72.386	0.002	0.002	0.000	0.000	0.000	0.000
131	A	141	LYS	1	0.893	0.948	70.604	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	142	GLY	0	0.048	0.017	73.469	0.000	0.000	0.000	0.000	0.000	0.000
133	A	143	ILE	0	0.000	-0.005	74.843	0.000	0.000	0.000	0.000	0.000	0.000
134	A	144	LYS	1	0.845	0.918	76.995	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	145	LEU	0	-0.066	-0.031	74.671	0.000	0.000	0.000	0.000	0.000	0.000
136	A	146	LEU	0	-0.015	-0.006	79.027	0.000	0.000	0.000	0.000	0.000	0.000
137	A	147	GLN	0	-0.038	0.023	81.669	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)