FMO DATABASE

FMODB ID: R95Q8

Calculation Name: 3B48-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B48

Chain ID: A

ChEMBL ID:

UniProt ID: Q835L8

Base Structure: X-ray

Registration Date: 2023-06-21

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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1084179.087606
FMO2-HF: Nuclear repulsion	1033469.591317
FMO2-HF: Total energy	-50709.496289
FMO2-MP2: Total energy	-50854.484424

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.
-16.441	-6.793	11.323	-5.784	-15.187	-0.039

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 : -0.023 / q_NPA : -0.010

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	ALA	0	0.037	0.013	3.230	-0.299	2.775	0.784	-1.446	-2.412	-0.001
4	A	4	ASP	-1	-0.737	-0.830	4.337	-0.383	-0.383	0.029	0.067	-0.096	0.000
5	A	5	ILE	0	-0.006	-0.001	8.039	0.093	0.093	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.008	0.001	10.577	-0.083	-0.083	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.010	0.001	13.499	-0.034	-0.034	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.048	0.020	16.547	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.001	-0.057	19.389	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.006	0.020	22.908	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.030	-0.025	25.660	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.952	0.958	24.354	-0.113	-0.113	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.008	-0.013	24.356	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.020	0.001	22.263	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.000	-0.005	19.749	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.810	-0.846	19.902	0.120	0.120	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.003	0.008	21.453	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.024	-0.020	16.908	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.805	0.878	16.549	-0.199	-0.199	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.906	-0.947	17.505	0.031	0.031	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.064	-0.024	18.371	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.006	-0.005	12.893	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.805	-0.886	15.034	0.130	0.130	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.076	-0.050	16.597	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.139	-0.058	17.542	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.007	-0.001	12.578	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.030	0.037	13.259	0.028	0.028	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.055	-0.047	8.389	-0.118	-0.118	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.937	-0.965	9.790	0.066	0.066	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.975	-0.999	7.030	1.397	1.397	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.050	-0.005	4.803	0.059	0.059	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.041	-0.030	8.394	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.020	-0.004	10.885	0.047	0.047	0.000	0.000	0.000	0.000
34	A	34	HIS	0	-0.006	-0.012	12.082	-0.099	-0.099	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.023	-0.048	15.912	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.045	-0.004	16.037	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.005	0.010	19.860	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.073	-0.029	22.645	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.051	-0.035	25.519	0.012	0.012	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.047	0.024	27.171	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.892	-0.905	28.165	0.082	0.082	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.011	-0.010	28.521	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.084	-0.063	29.593	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.041	-0.033	29.633	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.022	-0.011	28.976	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.024	0.000	25.216	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.842	-0.930	24.206	0.132	0.132	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.012	0.004	22.144	0.014	0.014	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.022	0.000	21.710	0.015	0.015	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.906	0.970	20.995	-0.142	-0.142	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.046	-0.004	16.625	0.027	0.027	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.023	0.014	17.484	0.040	0.040	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.889	-0.944	18.529	0.220	0.220	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.025	-0.036	14.621	0.019	0.019	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.071	-0.029	12.295	0.059	0.059	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.082	-0.046	15.023	0.018	0.018	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.990	-0.975	17.551	0.253	0.253	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.029	0.000	12.335	0.021	0.021	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.870	-0.931	10.528	0.725	0.725	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.034	-0.033	11.403	0.051	0.051	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.888	-0.939	8.026	1.018	1.018	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.846	0.918	6.299	-0.587	-0.587	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.895	-0.938	2.296	-0.748	0.008	1.037	-0.330	-1.463	-0.001
64	A	64	PHE	0	0.014	0.001	5.307	0.421	0.507	-0.001	-0.005	-0.080	0.000
65	A	65	LEU	0	-0.015	-0.019	5.389	-0.336	-0.228	-0.001	-0.007	-0.100	0.000
66	A	66	ILE	0	0.009	0.012	9.099	-0.134	-0.134	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.027	0.013	10.586	-0.068	-0.068	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.036	0.008	15.245	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.802	-0.863	19.050	0.046	0.046	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.041	-0.032	22.207	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.028	0.005	24.320	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.022	-0.016	25.216	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.043	0.031	21.729	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.000	0.008	20.279	0.019	0.019	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.051	0.028	20.799	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.034	-0.020	22.319	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.010	-0.012	17.181	0.023	0.023	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.914	-0.952	17.891	0.090	0.090	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.005	-0.006	19.708	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.003	-0.010	18.460	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.033	-0.001	13.515	0.019	0.019	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.913	-0.961	17.233	0.096	0.096	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.126	-0.055	20.011	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.017	0.000	14.816	0.022	0.022	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.884	-0.937	17.546	0.136	0.136	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.938	-0.965	16.069	0.103	0.103	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.923	-0.967	13.683	0.200	0.200	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.025	-0.016	12.059	0.040	0.040	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.005	-0.015	11.709	0.058	0.058	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.899	0.956	6.761	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	91	HIS	1	0.805	0.889	6.776	-0.748	-0.748	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.002	-0.001	7.814	0.284	0.284	0.000	0.000	0.000	0.000
93	A	93	HIS	1	0.777	0.866	5.362	-0.779	-0.779	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.041	0.036	9.959	0.055	0.055	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.030	-0.016	10.210	-0.028	-0.028	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.946	-0.963	12.845	-0.069	-0.069	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.023	0.002	14.768	-0.045	-0.045	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.051	-0.012	16.705	0.029	0.029	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.010	-0.008	17.162	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.010	0.001	17.428	0.010	0.010	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.830	-0.938	17.074	-0.076	-0.076	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.043	0.025	14.751	-0.047	-0.047	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.027	0.034	12.659	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.007	0.001	11.916	-0.042	-0.042	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.000	-0.002	12.387	-0.068	-0.068	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.024	-0.024	8.340	-0.109	-0.109	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.027	0.001	7.483	-0.283	-0.283	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.023	-0.003	8.690	-0.149	-0.149	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.023	-0.008	7.087	-0.275	-0.275	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.014	-0.001	4.018	-0.650	-0.457	0.000	-0.027	-0.165	0.000
111	A	111	GLY	0	0.016	0.027	3.588	-1.778	-1.394	0.004	-0.202	-0.187	-0.001
112	A	112	VAL	0	-0.136	-0.071	6.100	0.527	0.527	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.042	-0.014	5.049	0.696	0.696	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.902	-0.957	2.349	-8.771	-6.784	3.219	-2.160	-3.046	-0.001
115	A	115	ASP	-1	-0.788	-0.876	2.460	-6.367	-5.306	2.519	-0.616	-2.963	-0.034
116	A	116	LEU	0	0.032	0.005	2.325	-1.519	-0.094	2.158	-0.802	-2.782	0.001
117	A	117	THR	0	-0.072	-0.058	3.497	0.881	0.997	0.035	0.058	-0.209	0.000
118	A	118	GLN	0	-0.038	-0.031	7.234	0.447	0.447	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.020	0.001	2.626	-0.205	0.253	1.540	-0.314	-1.684	-0.002
120	A	120	LEU	0	-0.033	-0.006	6.773	0.289	0.289	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.015	0.003	9.162	0.038	0.038	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.909	-0.954	10.641	-0.481	-0.481	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.020	-0.011	11.310	0.072	0.072	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.048	-0.034	12.704	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.097	-0.046	15.282	0.036	0.036	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.021	0.033	15.674	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.006	0.002	17.698	0.023	0.023	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.877	0.926	21.114	0.147	0.147	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.886	0.944	23.154	0.073	0.073	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.003	0.012	25.391	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	TRP	0	-0.025	-0.030	27.055	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.014	0.029	29.312	0.004	0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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