FMO DATABASE

FMODB ID: 223YR

Calculation Name: 1REG-X-Xray372

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: 2023-06-20

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	122
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1143080.458039
FMO2-HF: Nuclear repulsion	1091367.313947
FMO2-HF: Total energy	-51713.144092
FMO2-MP2: Total energy	-51861.96922

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.
-25.98	-14.254	18.348	-10.018	-20.053	-0.06

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 : -0.097 / q_NPA : -0.047

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	-0.853	-0.915	3.830	-1.350	0.618	-0.028	-0.812	-1.128	0.002
4	X	4	ILE	0	-0.013	-0.002	5.237	0.157	0.224	-0.001	-0.005	-0.061	0.000
5	X	5	THR	0	0.029	0.018	8.255	0.209	0.209	0.000	0.000	0.000	0.000
6	X	6	LEU	0	-0.035	-0.026	10.959	0.029	0.029	0.000	0.000	0.000	0.000
7	X	7	LYS	1	0.897	0.927	13.888	0.055	0.055	0.000	0.000	0.000	0.000
8	X	8	LYS	1	0.852	0.927	17.375	-0.171	-0.171	0.000	0.000	0.000	0.000
9	X	9	PRO	0	0.062	0.026	16.230	0.026	0.026	0.000	0.000	0.000	0.000
10	X	10	GLU	-1	-0.801	-0.888	16.409	0.259	0.259	0.000	0.000	0.000	0.000
11	X	11	ASP	-1	-0.828	-0.919	15.917	0.159	0.159	0.000	0.000	0.000	0.000
12	X	12	PHE	0	0.009	-0.001	9.253	-0.011	-0.011	0.000	0.000	0.000	0.000
13	X	13	LEU	0	0.008	-0.009	13.585	0.036	0.036	0.000	0.000	0.000	0.000
14	X	14	LYS	1	0.893	0.952	15.989	-0.189	-0.189	0.000	0.000	0.000	0.000
15	X	15	VAL	0	0.038	0.030	11.081	-0.020	-0.020	0.000	0.000	0.000	0.000
16	X	16	LYS	1	0.908	0.957	10.371	-0.999	-0.999	0.000	0.000	0.000	0.000
17	X	17	GLU	-1	-0.777	-0.840	13.257	0.199	0.199	0.000	0.000	0.000	0.000
18	X	18	THR	0	-0.013	-0.024	15.113	-0.035	-0.035	0.000	0.000	0.000	0.000
19	X	19	LEU	0	0.005	0.009	9.576	-0.022	-0.022	0.000	0.000	0.000	0.000
20	X	20	THR	0	-0.109	-0.057	13.733	-0.023	-0.023	0.000	0.000	0.000	0.000
21	X	21	ARG	1	0.769	0.874	16.413	-0.212	-0.212	0.000	0.000	0.000	0.000
22	X	22	MET	0	-0.004	-0.003	13.823	-0.024	-0.024	0.000	0.000	0.000	0.000
23	X	23	GLY	0	0.016	0.014	15.118	0.029	0.029	0.000	0.000	0.000	0.000
24	X	24	ILE	0	-0.015	0.009	16.040	-0.020	-0.020	0.000	0.000	0.000	0.000
25	X	25	ALA	0	0.021	0.010	18.614	0.015	0.015	0.000	0.000	0.000	0.000
26	X	26	ASN	0	-0.004	0.001	22.027	-0.021	-0.021	0.000	0.000	0.000	0.000
27	X	27	ASN	0	0.044	-0.010	24.801	0.010	0.010	0.000	0.000	0.000	0.000
28	X	28	LYS	1	0.995	0.991	27.628	-0.049	-0.049	0.000	0.000	0.000	0.000
29	X	29	ASP	-1	-0.853	-0.908	27.919	0.098	0.098	0.000	0.000	0.000	0.000
30	X	30	LYS	1	0.858	0.932	26.846	-0.088	-0.088	0.000	0.000	0.000	0.000
31	X	31	VAL	0	0.030	0.036	22.091	0.010	0.010	0.000	0.000	0.000	0.000
32	X	32	LEU	0	-0.052	-0.017	18.639	-0.016	-0.016	0.000	0.000	0.000	0.000
33	X	33	TYR	0	0.012	-0.012	17.164	0.014	0.014	0.000	0.000	0.000	0.000
34	X	34	GLN	0	0.038	0.022	11.621	-0.046	-0.046	0.000	0.000	0.000	0.000
35	X	35	SER	0	-0.002	-0.011	11.014	0.021	0.021	0.000	0.000	0.000	0.000
36	X	36	CYS	0	0.012	0.036	7.542	0.003	0.003	0.000	0.000	0.000	0.000
37	X	37	HIS	0	0.017	0.005	7.049	0.022	0.022	0.000	0.000	0.000	0.000
38	X	38	ILE	0	-0.003	0.006	6.260	-0.045	-0.045	0.000	0.000	0.000	0.000
39	X	39	LEU	0	-0.006	-0.007	3.225	-0.384	-0.044	1.242	-0.318	-1.263	0.003
40	X	40	GLN	0	0.049	0.017	6.375	-0.345	-0.345	0.000	0.000	0.000	0.000
41	X	41	LYS	1	0.885	0.950	2.193	-3.158	-2.690	1.154	-0.356	-1.266	0.005
42	X	42	LYS	1	0.927	0.955	7.464	-0.870	-0.870	0.000	0.000	0.000	0.000
43	X	43	GLY	0	0.045	0.027	9.840	-0.197	-0.197	0.000	0.000	0.000	0.000
44	X	44	LEU	0	-0.006	0.031	6.931	-0.141	-0.141	0.000	0.000	0.000	0.000
45	X	45	TYR	0	0.010	-0.025	7.242	0.677	0.677	0.000	0.000	0.000	0.000
46	X	46	TYR	0	-0.020	-0.040	2.174	-0.521	0.112	7.104	-2.142	-5.596	-0.016
47	X	47	ILE	0	0.012	0.028	4.221	0.358	0.775	0.000	-0.071	-0.345	0.000
48	X	48	VAL	0	0.013	-0.002	2.197	-4.311	-1.846	3.222	-2.034	-3.653	-0.013
49	X	49	HIS	0	0.076	0.043	3.489	0.347	0.468	0.023	0.097	-0.240	0.000
50	X	50	PHE	0	0.033	-0.019	5.936	0.018	0.018	0.000	0.000	0.000	0.000
51	X	51	LYS	1	0.829	0.903	8.442	0.196	0.196	0.000	0.000	0.000	0.000
52	X	52	GLU	-1	-0.779	-0.900	2.253	-14.444	-11.241	4.258	-3.317	-4.144	-0.045
53	X	53	MET	0	-0.047	0.004	5.795	0.536	0.536	0.000	0.000	0.000	0.000
54	X	54	LEU	0	0.016	-0.008	7.695	-0.089	-0.089	0.000	0.000	0.000	0.000
55	X	55	ARG	1	0.934	0.974	3.879	2.126	2.360	-0.001	-0.038	-0.195	0.000
56	X	56	MET	0	-0.096	-0.060	4.725	0.393	0.923	0.074	-0.138	-0.465	0.001
57	X	57	ASP	-1	-0.802	-0.848	8.907	1.079	1.079	0.000	0.000	0.000	0.000
58	X	58	GLY	0	-0.044	-0.035	12.198	-0.106	-0.106	0.000	0.000	0.000	0.000
59	X	59	ARG	1	0.822	0.914	13.227	-0.418	-0.418	0.000	0.000	0.000	0.000
60	X	60	GLN	0	0.029	0.013	13.029	-0.056	-0.056	0.000	0.000	0.000	0.000
61	X	61	VAL	0	-0.058	-0.029	10.585	-0.003	-0.003	0.000	0.000	0.000	0.000
62	X	62	GLU	-1	-0.896	-0.946	11.320	-0.337	-0.337	0.000	0.000	0.000	0.000
63	X	63	MET	0	-0.049	-0.004	4.755	0.077	0.127	-0.001	-0.001	-0.048	0.000
64	X	64	THR	0	0.047	0.005	9.399	-0.032	-0.032	0.000	0.000	0.000	0.000
65	X	65	GLU	-1	-0.893	-0.970	9.924	-0.231	-0.231	0.000	0.000	0.000	0.000
66	X	66	GLU	-1	-0.859	-0.918	11.040	0.034	0.034	0.000	0.000	0.000	0.000
67	X	67	ASP	-1	-0.837	-0.903	8.742	-0.010	-0.010	0.000	0.000	0.000	0.000
68	X	68	GLU	-1	-0.854	-0.912	5.516	0.044	0.044	0.000	0.000	0.000	0.000
69	X	69	VAL	0	0.078	0.046	7.629	0.157	0.157	0.000	0.000	0.000	0.000
70	X	70	ARG	1	0.840	0.921	10.721	-0.065	-0.065	0.000	0.000	0.000	0.000
71	X	71	ARG	1	0.767	0.837	2.529	-3.192	-1.962	1.302	-0.883	-1.649	0.003
72	X	72	ASP	-1	-0.743	-0.862	6.293	0.661	0.661	0.000	0.000	0.000	0.000
73	X	73	SER	0	0.006	0.006	8.302	-0.142	-0.142	0.000	0.000	0.000	0.000
74	X	74	ILE	0	-0.037	-0.026	9.523	-0.024	-0.024	0.000	0.000	0.000	0.000
75	X	75	ALA	0	-0.035	-0.009	7.217	-0.007	-0.007	0.000	0.000	0.000	0.000
76	X	76	TRP	0	0.029	-0.011	9.369	-0.025	-0.025	0.000	0.000	0.000	0.000
77	X	77	LEU	0	-0.006	0.013	12.624	0.006	0.006	0.000	0.000	0.000	0.000
78	X	78	LEU	0	-0.060	-0.044	10.421	0.020	0.020	0.000	0.000	0.000	0.000
79	X	79	GLU	-1	-0.832	-0.908	13.011	-0.288	-0.288	0.000	0.000	0.000	0.000
80	X	80	ASP	-1	-0.816	-0.898	14.649	-0.060	-0.060	0.000	0.000	0.000	0.000
81	X	81	TRP	0	-0.107	-0.068	16.527	0.021	0.021	0.000	0.000	0.000	0.000
82	X	82	GLY	0	0.035	0.028	17.839	0.017	0.017	0.000	0.000	0.000	0.000
83	X	83	LEU	0	-0.146	-0.076	15.230	0.027	0.027	0.000	0.000	0.000	0.000
84	X	84	ILE	0	-0.064	-0.043	10.106	0.059	0.059	0.000	0.000	0.000	0.000
85	X	85	GLU	-1	-0.847	-0.898	12.488	-0.176	-0.176	0.000	0.000	0.000	0.000
86	X	86	ILE	0	-0.005	-0.015	8.761	-0.060	-0.060	0.000	0.000	0.000	0.000
87	X	87	VAL	0	-0.051	-0.017	8.903	0.113	0.113	0.000	0.000	0.000	0.000
88	X	88	PRO	0	0.043	0.024	10.580	-0.184	-0.184	0.000	0.000	0.000	0.000
89	X	89	GLY	0	0.017	0.007	12.406	-0.032	-0.032	0.000	0.000	0.000	0.000
90	X	90	GLN	0	-0.049	-0.030	6.038	-1.301	-1.301	0.000	0.000	0.000	0.000
91	X	91	ARG	1	0.930	0.955	8.233	1.040	1.040	0.000	0.000	0.000	0.000
92	X	92	THR	0	0.012	0.013	7.123	-0.103	-0.103	0.000	0.000	0.000	0.000
93	X	93	PHE	0	0.004	0.007	8.836	-0.038	-0.038	0.000	0.000	0.000	0.000
94	X	94	MET	0	-0.002	0.002	11.463	0.002	0.002	0.000	0.000	0.000	0.000
95	X	95	LYS	1	0.823	0.892	13.703	0.108	0.108	0.000	0.000	0.000	0.000
96	X	96	ASP	-1	-0.858	-0.928	14.650	-0.061	-0.061	0.000	0.000	0.000	0.000
97	X	97	LEU	0	-0.076	-0.025	13.861	0.017	0.017	0.000	0.000	0.000	0.000
98	X	98	THR	0	0.005	-0.026	16.933	0.008	0.008	0.000	0.000	0.000	0.000
99	X	99	ASN	0	-0.031	-0.007	18.429	0.009	0.009	0.000	0.000	0.000	0.000
100	X	100	ASN	0	-0.022	0.004	19.314	0.013	0.013	0.000	0.000	0.000	0.000
101	X	101	PHE	0	0.062	0.019	14.663	0.012	0.012	0.000	0.000	0.000	0.000
102	X	102	ARG	1	0.888	0.958	18.585	-0.087	-0.087	0.000	0.000	0.000	0.000
103	X	103	VAL	0	0.091	0.053	17.982	0.016	0.016	0.000	0.000	0.000	0.000
104	X	104	ILE	0	-0.043	-0.006	20.160	-0.012	-0.012	0.000	0.000	0.000	0.000
105	X	105	SER	0	0.013	-0.017	22.143	0.009	0.009	0.000	0.000	0.000	0.000
106	X	106	PHE	0	0.075	0.016	22.411	0.006	0.006	0.000	0.000	0.000	0.000
107	X	107	LYS	1	0.947	0.965	24.869	-0.076	-0.076	0.000	0.000	0.000	0.000
108	X	108	GLN	0	0.042	0.027	26.540	0.002	0.002	0.000	0.000	0.000	0.000
109	X	109	LYS	1	0.910	0.943	21.832	-0.218	-0.218	0.000	0.000	0.000	0.000
110	X	110	HIS	1	0.907	0.960	25.575	-0.109	-0.109	0.000	0.000	0.000	0.000
111	X	111	GLU	-1	-0.859	-0.915	28.086	0.091	0.091	0.000	0.000	0.000	0.000
112	X	112	TRP	0	-0.092	-0.044	24.048	-0.011	-0.011	0.000	0.000	0.000	0.000
113	X	113	LYS	1	0.884	0.956	24.967	-0.108	-0.108	0.000	0.000	0.000	0.000
114	X	114	LEU	0	0.016	-0.006	19.847	-0.008	-0.008	0.000	0.000	0.000	0.000
115	X	115	VAL	0	0.006	-0.009	19.380	0.010	0.010	0.000	0.000	0.000	0.000
116	X	116	PRO	0	0.000	-0.002	14.604	-0.015	-0.015	0.000	0.000	0.000	0.000
117	X	117	LYS	1	0.941	0.968	13.578	-0.164	-0.164	0.000	0.000	0.000	0.000
118	X	118	TYR	0	-0.129	-0.088	11.494	-0.030	-0.030	0.000	0.000	0.000	0.000
119	X	119	THR	0	0.052	0.017	13.866	0.004	0.004	0.000	0.000	0.000	0.000
120	X	120	ILE	0	-0.079	-0.020	17.306	-0.028	-0.028	0.000	0.000	0.000	0.000
121	X	121	GLY	0	0.012	0.021	18.888	0.004	0.004	0.000	0.000	0.000	0.000
122	X	122	ASN	0	-0.001	0.004	20.659	-0.030	-0.030	0.000	0.000	0.000	0.000

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