FMO DATABASE

FMODB ID: 3N28L

Calculation Name: 1REG-X-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1REG

Chain ID: X

ChEMBL ID:

UniProt ID: P69702

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	122
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1142398.589013
FMO2-HF: Nuclear repulsion	1090687.46302
FMO2-HF: Total energy	-51711.125993
FMO2-MP2: Total energy	-51859.892966

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(X:1:MET )

Summations of interaction energy for fragment #1(X: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.
-27.911	-19.144	24.418	-11.723	-21.464	-0.082

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.096 / q_NPA : -0.051

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	X	3	GLU	-1	-0.926	-0.966	3.830	-1.860	-0.011	-0.022	-0.777	-1.050	0.002
4	X	4	ILE	0	-0.029	-0.009	5.368	0.383	0.450	0.000	-0.006	-0.062	0.000
5	X	5	THR	0	0.064	0.036	8.415	0.142	0.142	0.000	0.000	0.000	0.000
6	X	6	LEU	0	-0.052	-0.037	11.279	0.067	0.067	0.000	0.000	0.000	0.000
7	X	7	LYS	1	0.953	0.976	13.999	0.129	0.129	0.000	0.000	0.000	0.000
8	X	8	LYS	1	0.942	0.995	17.467	-0.083	-0.083	0.000	0.000	0.000	0.000
9	X	9	PRO	0	0.066	0.028	16.244	0.023	0.023	0.000	0.000	0.000	0.000
10	X	10	GLU	-1	-0.859	-0.936	16.394	0.146	0.146	0.000	0.000	0.000	0.000
11	X	11	ASP	-1	-0.906	-0.971	15.568	0.073	0.073	0.000	0.000	0.000	0.000
12	X	12	PHE	0	0.004	-0.004	9.367	-0.002	-0.002	0.000	0.000	0.000	0.000
13	X	13	LEU	0	0.010	-0.019	13.593	0.056	0.056	0.000	0.000	0.000	0.000
14	X	14	LYS	1	0.921	0.980	16.010	-0.116	-0.116	0.000	0.000	0.000	0.000
15	X	15	VAL	0	0.024	0.023	10.991	-0.001	-0.001	0.000	0.000	0.000	0.000
16	X	16	LYS	1	0.962	0.977	11.971	-0.704	-0.704	0.000	0.000	0.000	0.000
17	X	17	GLU	-1	-0.781	-0.870	13.289	0.225	0.225	0.000	0.000	0.000	0.000
18	X	18	THR	0	-0.018	-0.011	15.033	-0.021	-0.021	0.000	0.000	0.000	0.000
19	X	19	LEU	0	0.000	0.004	9.612	-0.010	-0.010	0.000	0.000	0.000	0.000
20	X	20	THR	0	-0.107	-0.050	13.725	-0.006	-0.006	0.000	0.000	0.000	0.000
21	X	21	ARG	1	0.755	0.869	16.460	-0.219	-0.219	0.000	0.000	0.000	0.000
22	X	22	MET	0	0.005	-0.004	13.789	-0.033	-0.033	0.000	0.000	0.000	0.000
23	X	23	GLY	0	0.004	0.007	15.126	0.045	0.045	0.000	0.000	0.000	0.000
24	X	24	ILE	0	-0.006	0.013	16.200	-0.030	-0.030	0.000	0.000	0.000	0.000
25	X	25	ALA	0	0.010	0.006	18.632	0.010	0.010	0.000	0.000	0.000	0.000
26	X	26	ASN	0	0.035	0.036	22.043	-0.020	-0.020	0.000	0.000	0.000	0.000
27	X	27	ASN	0	0.026	-0.030	24.816	0.003	0.003	0.000	0.000	0.000	0.000
28	X	28	LYS	1	0.971	0.984	27.643	-0.095	-0.095	0.000	0.000	0.000	0.000
29	X	29	ASP	-1	-0.897	-0.938	27.773	0.137	0.137	0.000	0.000	0.000	0.000
30	X	30	LYS	1	0.862	0.940	26.860	-0.118	-0.118	0.000	0.000	0.000	0.000
31	X	31	VAL	0	0.050	0.046	22.050	0.007	0.007	0.000	0.000	0.000	0.000
32	X	32	LEU	0	-0.060	-0.021	18.617	-0.014	-0.014	0.000	0.000	0.000	0.000
33	X	33	TYR	0	0.008	-0.008	17.100	0.016	0.016	0.000	0.000	0.000	0.000
34	X	34	GLN	0	0.048	0.030	11.844	-0.060	-0.060	0.000	0.000	0.000	0.000
35	X	35	SER	0	-0.036	-0.028	11.207	0.032	0.032	0.000	0.000	0.000	0.000
36	X	36	CYS	0	0.030	0.052	7.701	0.102	0.102	0.000	0.000	0.000	0.000
37	X	37	HIS	0	-0.004	-0.007	7.081	-0.067	-0.067	0.000	0.000	0.000	0.000
38	X	38	ILE	0	0.005	0.014	6.301	-0.037	-0.037	0.000	0.000	0.000	0.000
39	X	39	LEU	0	-0.015	-0.008	3.080	-0.487	-0.270	1.482	-0.402	-1.297	0.004
40	X	40	GLN	0	0.055	0.022	6.438	-0.679	-0.679	0.000	0.000	0.000	0.000
41	X	41	LYS	1	0.905	0.946	2.679	-1.319	-0.720	0.312	-0.169	-0.743	0.002
42	X	42	LYS	1	0.911	0.949	7.165	-0.528	-0.528	0.000	0.000	0.000	0.000
43	X	43	GLY	0	0.057	0.037	9.686	-0.149	-0.149	0.000	0.000	0.000	0.000
44	X	44	LEU	0	0.006	0.036	6.586	-0.072	-0.072	0.000	0.000	0.000	0.000
45	X	45	TYR	0	0.007	-0.025	7.210	0.585	0.585	0.000	0.000	0.000	0.000
46	X	46	TYR	0	0.026	0.008	2.121	-1.718	-1.546	7.674	-2.258	-5.587	-0.016
47	X	47	ILE	0	0.012	0.027	4.167	0.659	1.083	0.001	-0.075	-0.351	0.000
48	X	48	VAL	0	-0.003	-0.009	2.427	-4.766	-2.106	3.810	-2.263	-4.207	-0.014
49	X	49	HIS	0	0.109	0.046	3.469	0.283	0.389	0.022	0.087	-0.215	0.000
50	X	50	PHE	0	0.024	-0.018	5.942	0.097	0.097	0.000	0.000	0.000	0.000
51	X	51	LYS	1	0.892	0.969	8.395	-0.200	-0.200	0.000	0.000	0.000	0.000
52	X	52	GLU	-1	-0.788	-0.911	1.959	-13.426	-12.604	9.166	-4.752	-5.236	-0.062
53	X	53	MET	0	-0.043	-0.003	5.906	0.434	0.434	0.000	0.000	0.000	0.000
54	X	54	LEU	0	0.016	-0.003	7.633	-0.185	-0.185	0.000	0.000	0.000	0.000
55	X	55	ARG	1	0.952	0.997	4.175	0.606	0.771	0.000	-0.015	-0.150	0.000
56	X	56	MET	0	-0.089	-0.061	3.709	0.254	0.932	0.092	-0.159	-0.611	-0.001
57	X	57	ASP	-1	-0.861	-0.899	8.359	1.028	1.028	0.000	0.000	0.000	0.000
58	X	58	GLY	0	-0.061	-0.041	11.780	-0.119	-0.119	0.000	0.000	0.000	0.000
59	X	59	ARG	1	0.882	0.944	13.331	-0.455	-0.455	0.000	0.000	0.000	0.000
60	X	60	GLN	0	0.033	0.014	13.105	-0.019	-0.019	0.000	0.000	0.000	0.000
61	X	61	VAL	0	-0.060	-0.029	10.678	-0.013	-0.013	0.000	0.000	0.000	0.000
62	X	62	GLU	-1	-0.906	-0.947	11.341	-0.062	-0.062	0.000	0.000	0.000	0.000
63	X	63	MET	0	-0.073	-0.037	4.301	0.003	0.080	0.000	-0.008	-0.069	0.000
64	X	64	THR	0	0.064	0.034	9.473	-0.049	-0.049	0.000	0.000	0.000	0.000
65	X	65	GLU	-1	-0.863	-0.952	10.025	0.085	0.085	0.000	0.000	0.000	0.000
66	X	66	GLU	-1	-0.932	-0.951	11.154	0.265	0.265	0.000	0.000	0.000	0.000
67	X	67	ASP	-1	-0.843	-0.944	8.992	0.360	0.360	0.000	0.000	0.000	0.000
68	X	68	GLU	-1	-0.958	-0.972	6.013	0.536	0.536	0.000	0.000	0.000	0.000
69	X	69	VAL	0	0.075	0.045	7.747	0.144	0.144	0.000	0.000	0.000	0.000
70	X	70	ARG	1	0.851	0.926	10.643	-0.300	-0.300	0.000	0.000	0.000	0.000
71	X	71	ARG	1	0.848	0.882	2.752	-5.533	-4.602	1.881	-0.926	-1.886	0.003
72	X	72	ASP	-1	-0.746	-0.868	6.414	1.121	1.121	0.000	0.000	0.000	0.000
73	X	73	SER	0	-0.018	-0.006	8.343	-0.238	-0.238	0.000	0.000	0.000	0.000
74	X	74	ILE	0	-0.043	-0.031	9.423	-0.076	-0.076	0.000	0.000	0.000	0.000
75	X	75	ALA	0	-0.012	-0.002	7.287	-0.055	-0.055	0.000	0.000	0.000	0.000
76	X	76	TRP	0	0.052	0.002	9.388	-0.073	-0.073	0.000	0.000	0.000	0.000
77	X	77	LEU	0	-0.029	-0.003	12.649	-0.016	-0.016	0.000	0.000	0.000	0.000
78	X	78	LEU	0	-0.051	-0.041	10.543	0.001	0.001	0.000	0.000	0.000	0.000
79	X	79	GLU	-1	-0.860	-0.929	13.013	-0.308	-0.308	0.000	0.000	0.000	0.000
80	X	80	ASP	-1	-0.863	-0.926	14.660	-0.033	-0.033	0.000	0.000	0.000	0.000
81	X	81	TRP	0	-0.133	-0.076	16.900	0.020	0.020	0.000	0.000	0.000	0.000
82	X	82	GLY	0	0.033	0.025	17.858	0.011	0.011	0.000	0.000	0.000	0.000
83	X	83	LEU	0	-0.137	-0.077	15.126	0.019	0.019	0.000	0.000	0.000	0.000
84	X	84	ILE	0	-0.057	-0.036	9.944	0.033	0.033	0.000	0.000	0.000	0.000
85	X	85	GLU	-1	-0.870	-0.932	12.704	-0.271	-0.271	0.000	0.000	0.000	0.000
86	X	86	ILE	0	-0.048	-0.026	8.564	-0.117	-0.117	0.000	0.000	0.000	0.000
87	X	87	VAL	0	-0.050	-0.011	8.921	0.120	0.120	0.000	0.000	0.000	0.000
88	X	88	PRO	0	0.052	0.009	10.628	-0.153	-0.153	0.000	0.000	0.000	0.000
89	X	89	GLY	0	0.010	0.012	12.364	-0.053	-0.053	0.000	0.000	0.000	0.000
90	X	90	GLN	0	-0.048	-0.027	5.931	-1.290	-1.290	0.000	0.000	0.000	0.000
91	X	91	ARG	1	0.924	0.955	8.172	0.835	0.835	0.000	0.000	0.000	0.000
92	X	92	THR	0	-0.003	0.007	7.192	-0.040	-0.040	0.000	0.000	0.000	0.000
93	X	93	PHE	0	0.028	0.019	9.143	-0.097	-0.097	0.000	0.000	0.000	0.000
94	X	94	MET	0	-0.006	-0.006	11.463	-0.020	-0.020	0.000	0.000	0.000	0.000
95	X	95	LYS	1	0.862	0.932	13.703	0.053	0.053	0.000	0.000	0.000	0.000
96	X	96	ASP	-1	-0.860	-0.937	14.690	0.057	0.057	0.000	0.000	0.000	0.000
97	X	97	LEU	0	-0.075	-0.020	14.075	0.035	0.035	0.000	0.000	0.000	0.000
98	X	98	THR	0	0.001	-0.013	16.970	-0.005	-0.005	0.000	0.000	0.000	0.000
99	X	99	ASN	0	0.001	-0.007	18.893	0.013	0.013	0.000	0.000	0.000	0.000
100	X	100	ASN	0	0.016	0.019	19.334	0.005	0.005	0.000	0.000	0.000	0.000
101	X	101	PHE	0	0.064	0.023	14.433	0.031	0.031	0.000	0.000	0.000	0.000
102	X	102	ARG	1	0.908	0.974	18.615	-0.150	-0.150	0.000	0.000	0.000	0.000
103	X	103	VAL	0	0.102	0.059	17.988	0.022	0.022	0.000	0.000	0.000	0.000
104	X	104	ILE	0	-0.065	-0.011	20.172	-0.017	-0.017	0.000	0.000	0.000	0.000
105	X	105	SER	0	0.008	-0.014	22.144	0.005	0.005	0.000	0.000	0.000	0.000
106	X	106	PHE	0	0.073	0.017	22.709	0.008	0.008	0.000	0.000	0.000	0.000
107	X	107	LYS	1	0.964	0.979	24.881	-0.086	-0.086	0.000	0.000	0.000	0.000
108	X	108	GLN	0	0.036	0.013	26.467	0.000	0.000	0.000	0.000	0.000	0.000
109	X	109	LYS	1	0.937	0.966	21.526	-0.223	-0.223	0.000	0.000	0.000	0.000
110	X	110	HIS	1	0.922	0.964	25.570	-0.117	-0.117	0.000	0.000	0.000	0.000
111	X	111	GLU	-1	-0.912	-0.953	28.130	0.111	0.111	0.000	0.000	0.000	0.000
112	X	112	TRP	0	-0.083	-0.038	23.968	-0.008	-0.008	0.000	0.000	0.000	0.000
113	X	113	LYS	1	0.900	0.967	24.962	-0.150	-0.150	0.000	0.000	0.000	0.000
114	X	114	LEU	0	-0.003	-0.015	19.979	-0.002	-0.002	0.000	0.000	0.000	0.000
115	X	115	VAL	0	0.028	0.009	19.184	0.006	0.006	0.000	0.000	0.000	0.000
116	X	116	PRO	0	-0.015	-0.014	14.746	0.001	0.001	0.000	0.000	0.000	0.000
117	X	117	LYS	1	0.966	0.966	13.639	-0.328	-0.328	0.000	0.000	0.000	0.000
118	X	118	TYR	0	-0.123	-0.057	11.172	-0.014	-0.014	0.000	0.000	0.000	0.000
119	X	119	THR	0	0.053	0.011	14.004	-0.001	-0.001	0.000	0.000	0.000	0.000
120	X	120	ILE	0	-0.071	-0.015	17.357	-0.037	-0.037	0.000	0.000	0.000	0.000
121	X	121	GLY	0	-0.026	-0.001	19.022	0.013	0.013	0.000	0.000	0.000	0.000
122	X	122	ASN	-1	-0.941	-0.961	20.781	0.187	0.187	0.000	0.000	0.000	0.000

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