FMO DATABASE

FMODB ID: 7GV9K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1142614.061092
FMO2-HF: Nuclear repulsion	1090902.411825
FMO2-HF: Total energy	-51711.649267
FMO2-MP2: Total energy	-51860.428115

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.
-28.114	-19.481	24.42	-11.578	-21.473	-0.078

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 : -0.052

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

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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	-1.938	-0.038	-0.029	-0.798	-1.073	0.003
4	X	4	ILE	0	-0.025	-0.008	5.368	0.355	0.426	-0.001	-0.005	-0.065	0.000
5	X	5	THR	0	0.064	0.036	8.415	0.137	0.137	0.000	0.000	0.000	0.000
6	X	6	LEU	0	-0.054	-0.039	11.278	0.063	0.063	0.000	0.000	0.000	0.000
7	X	7	LYS	1	0.956	0.976	13.999	0.135	0.135	0.000	0.000	0.000	0.000
8	X	8	LYS	1	0.941	0.995	17.466	-0.081	-0.081	0.000	0.000	0.000	0.000
9	X	9	PRO	0	0.067	0.029	16.244	0.021	0.021	0.000	0.000	0.000	0.000
10	X	10	GLU	-1	-0.859	-0.937	16.393	0.145	0.145	0.000	0.000	0.000	0.000
11	X	11	ASP	-1	-0.903	-0.970	15.567	0.070	0.070	0.000	0.000	0.000	0.000
12	X	12	PHE	0	0.003	-0.004	9.366	-0.001	-0.001	0.000	0.000	0.000	0.000
13	X	13	LEU	0	0.007	-0.020	13.592	0.055	0.055	0.000	0.000	0.000	0.000
14	X	14	LYS	1	0.924	0.981	16.009	-0.111	-0.111	0.000	0.000	0.000	0.000
15	X	15	VAL	0	0.024	0.024	10.990	-0.001	-0.001	0.000	0.000	0.000	0.000
16	X	16	LYS	1	0.960	0.976	11.971	-0.711	-0.711	0.000	0.000	0.000	0.000
17	X	17	GLU	-1	-0.783	-0.871	13.289	0.226	0.226	0.000	0.000	0.000	0.000
18	X	18	THR	0	-0.015	-0.009	15.033	-0.021	-0.021	0.000	0.000	0.000	0.000
19	X	19	LEU	0	0.001	0.005	9.613	-0.010	-0.010	0.000	0.000	0.000	0.000
20	X	20	THR	0	-0.111	-0.053	13.725	-0.006	-0.006	0.000	0.000	0.000	0.000
21	X	21	ARG	1	0.758	0.870	16.460	-0.214	-0.214	0.000	0.000	0.000	0.000
22	X	22	MET	0	0.003	-0.004	13.789	-0.033	-0.033	0.000	0.000	0.000	0.000
23	X	23	GLY	0	0.007	0.008	15.126	0.044	0.044	0.000	0.000	0.000	0.000
24	X	24	ILE	0	-0.010	0.011	16.200	-0.028	-0.028	0.000	0.000	0.000	0.000
25	X	25	ALA	0	0.013	0.007	18.632	0.011	0.011	0.000	0.000	0.000	0.000
26	X	26	ASN	0	0.029	0.032	22.043	-0.019	-0.019	0.000	0.000	0.000	0.000
27	X	27	ASN	0	0.030	-0.028	24.816	0.004	0.004	0.000	0.000	0.000	0.000
28	X	28	LYS	1	0.973	0.984	27.643	-0.093	-0.093	0.000	0.000	0.000	0.000
29	X	29	ASP	-1	-0.898	-0.939	27.773	0.136	0.136	0.000	0.000	0.000	0.000
30	X	30	LYS	1	0.863	0.942	26.860	-0.116	-0.116	0.000	0.000	0.000	0.000
31	X	31	VAL	0	0.046	0.043	22.050	0.007	0.007	0.000	0.000	0.000	0.000
32	X	32	LEU	0	-0.052	-0.016	18.617	-0.014	-0.014	0.000	0.000	0.000	0.000
33	X	33	TYR	0	-0.004	-0.013	17.100	0.016	0.016	0.000	0.000	0.000	0.000
34	X	34	GLN	0	0.053	0.032	11.844	-0.062	-0.062	0.000	0.000	0.000	0.000
35	X	35	SER	0	-0.039	-0.030	11.207	0.031	0.031	0.000	0.000	0.000	0.000
36	X	36	CYS	0	0.032	0.054	7.701	0.095	0.095	0.000	0.000	0.000	0.000
37	X	37	HIS	0	-0.007	-0.008	7.082	-0.068	-0.068	0.000	0.000	0.000	0.000
38	X	38	ILE	0	0.006	0.014	6.301	-0.040	-0.040	0.000	0.000	0.000	0.000
39	X	39	LEU	0	-0.012	-0.007	3.080	-0.491	-0.274	1.483	-0.397	-1.304	0.004
40	X	40	GLN	0	0.056	0.023	6.438	-0.666	-0.666	0.000	0.000	0.000	0.000
41	X	41	LYS	1	0.902	0.945	2.680	-1.347	-0.749	0.311	-0.166	-0.743	0.002
42	X	42	LYS	1	0.912	0.949	7.165	-0.523	-0.523	0.000	0.000	0.000	0.000
43	X	43	GLY	0	0.060	0.038	9.686	-0.146	-0.146	0.000	0.000	0.000	0.000
44	X	44	LEU	0	0.006	0.036	6.586	-0.070	-0.070	0.000	0.000	0.000	0.000
45	X	45	TYR	0	0.007	-0.024	7.210	0.589	0.589	0.000	0.000	0.000	0.000
46	X	46	TYR	0	0.025	0.008	2.120	-1.678	-1.517	7.677	-2.246	-5.591	-0.016
47	X	47	ILE	0	0.016	0.028	4.166	0.689	1.114	0.000	-0.073	-0.352	0.000
48	X	48	VAL	0	-0.004	-0.009	2.427	-4.733	-2.114	3.814	-2.228	-4.205	-0.013
49	X	49	HIS	0	0.107	0.046	3.469	0.268	0.375	0.022	0.088	-0.217	0.000
50	X	50	PHE	0	0.019	-0.020	5.942	0.100	0.100	0.000	0.000	0.000	0.000
51	X	51	LYS	1	0.881	0.963	8.387	-0.185	-0.185	0.000	0.000	0.000	0.000
52	X	52	GLU	-1	-0.780	-0.907	1.958	-13.394	-12.717	9.175	-4.645	-5.207	-0.061
53	X	53	MET	0	-0.036	0.000	5.906	0.413	0.413	0.000	0.000	0.000	0.000
54	X	54	LEU	0	0.001	-0.010	7.633	-0.178	-0.178	0.000	0.000	0.000	0.000
55	X	55	ARG	1	0.958	0.999	4.175	0.585	0.751	-0.001	-0.015	-0.149	0.000
56	X	56	MET	0	-0.089	-0.061	3.709	0.262	0.931	0.091	-0.154	-0.606	-0.001
57	X	57	ASP	-1	-0.861	-0.898	8.360	1.050	1.050	0.000	0.000	0.000	0.000
58	X	58	GLY	0	-0.056	-0.039	11.780	-0.116	-0.116	0.000	0.000	0.000	0.000
59	X	59	ARG	1	0.874	0.940	13.331	-0.464	-0.464	0.000	0.000	0.000	0.000
60	X	60	GLN	0	0.036	0.016	13.105	-0.015	-0.015	0.000	0.000	0.000	0.000
61	X	61	VAL	0	-0.067	-0.033	10.674	-0.013	-0.013	0.000	0.000	0.000	0.000
62	X	62	GLU	-1	-0.903	-0.944	11.339	-0.061	-0.061	0.000	0.000	0.000	0.000
63	X	63	MET	0	-0.069	-0.036	4.292	-0.001	0.077	-0.001	-0.007	-0.069	0.000
64	X	64	THR	0	0.058	0.032	9.466	-0.049	-0.049	0.000	0.000	0.000	0.000
65	X	65	GLU	-1	-0.858	-0.949	10.016	0.073	0.073	0.000	0.000	0.000	0.000
66	X	66	GLU	-1	-0.931	-0.951	11.144	0.254	0.254	0.000	0.000	0.000	0.000
67	X	67	ASP	-1	-0.846	-0.946	8.981	0.344	0.344	0.000	0.000	0.000	0.000
68	X	68	GLU	-1	-0.949	-0.969	6.005	0.501	0.501	0.000	0.000	0.000	0.000
69	X	69	VAL	0	0.070	0.044	7.737	0.146	0.146	0.000	0.000	0.000	0.000
70	X	70	ARG	1	0.848	0.924	10.643	-0.289	-0.289	0.000	0.000	0.000	0.000
71	X	71	ARG	1	0.846	0.880	2.745	-5.442	-4.497	1.879	-0.932	-1.892	0.004
72	X	72	ASP	-1	-0.746	-0.867	6.414	1.087	1.087	0.000	0.000	0.000	0.000
73	X	73	SER	0	-0.013	-0.004	8.343	-0.226	-0.226	0.000	0.000	0.000	0.000
74	X	74	ILE	0	-0.038	-0.030	9.423	-0.071	-0.071	0.000	0.000	0.000	0.000
75	X	75	ALA	0	-0.027	-0.007	7.287	-0.049	-0.049	0.000	0.000	0.000	0.000
76	X	76	TRP	0	0.061	0.006	9.388	-0.068	-0.068	0.000	0.000	0.000	0.000
77	X	77	LEU	0	-0.029	-0.004	12.649	-0.014	-0.014	0.000	0.000	0.000	0.000
78	X	78	LEU	0	-0.051	-0.041	10.542	0.003	0.003	0.000	0.000	0.000	0.000
79	X	79	GLU	-1	-0.863	-0.930	13.012	-0.319	-0.319	0.000	0.000	0.000	0.000
80	X	80	ASP	-1	-0.861	-0.926	14.660	-0.041	-0.041	0.000	0.000	0.000	0.000
81	X	81	TRP	0	-0.130	-0.075	16.900	0.021	0.021	0.000	0.000	0.000	0.000
82	X	82	GLY	0	0.032	0.025	17.858	0.013	0.013	0.000	0.000	0.000	0.000
83	X	83	LEU	0	-0.136	-0.077	15.125	0.020	0.020	0.000	0.000	0.000	0.000
84	X	84	ILE	0	-0.053	-0.035	9.944	0.035	0.035	0.000	0.000	0.000	0.000
85	X	85	GLU	-1	-0.869	-0.931	12.704	-0.276	-0.276	0.000	0.000	0.000	0.000
86	X	86	ILE	0	-0.047	-0.026	8.565	-0.115	-0.115	0.000	0.000	0.000	0.000
87	X	87	VAL	0	-0.051	-0.012	8.921	0.124	0.124	0.000	0.000	0.000	0.000
88	X	88	PRO	0	0.051	0.009	10.640	-0.156	-0.156	0.000	0.000	0.000	0.000
89	X	89	GLY	0	0.011	0.012	12.373	-0.050	-0.050	0.000	0.000	0.000	0.000
90	X	90	GLN	0	-0.047	-0.027	5.941	-1.288	-1.288	0.000	0.000	0.000	0.000
91	X	91	ARG	1	0.925	0.956	8.181	0.832	0.832	0.000	0.000	0.000	0.000
92	X	92	THR	0	-0.005	0.006	7.206	-0.045	-0.045	0.000	0.000	0.000	0.000
93	X	93	PHE	0	0.028	0.020	9.154	-0.094	-0.094	0.000	0.000	0.000	0.000
94	X	94	MET	0	-0.005	-0.006	11.463	-0.020	-0.020	0.000	0.000	0.000	0.000
95	X	95	LYS	1	0.863	0.931	13.703	0.060	0.060	0.000	0.000	0.000	0.000
96	X	96	ASP	-1	-0.857	-0.936	14.690	0.051	0.051	0.000	0.000	0.000	0.000
97	X	97	LEU	0	-0.079	-0.021	14.075	0.034	0.034	0.000	0.000	0.000	0.000
98	X	98	THR	0	0.004	-0.012	16.970	-0.003	-0.003	0.000	0.000	0.000	0.000
99	X	99	ASN	0	0.002	-0.007	18.893	0.012	0.012	0.000	0.000	0.000	0.000
100	X	100	ASN	0	0.014	0.018	19.334	0.005	0.005	0.000	0.000	0.000	0.000
101	X	101	PHE	0	0.064	0.022	14.433	0.030	0.030	0.000	0.000	0.000	0.000
102	X	102	ARG	1	0.907	0.974	18.615	-0.146	-0.146	0.000	0.000	0.000	0.000
103	X	103	VAL	0	0.106	0.060	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	-0.016	-0.016	0.000	0.000	0.000	0.000
105	X	105	SER	0	0.008	-0.013	22.144	0.005	0.005	0.000	0.000	0.000	0.000
106	X	106	PHE	0	0.075	0.018	22.708	0.008	0.008	0.000	0.000	0.000	0.000
107	X	107	LYS	1	0.965	0.980	24.881	-0.083	-0.083	0.000	0.000	0.000	0.000
108	X	108	GLN	0	0.035	0.014	26.467	0.000	0.000	0.000	0.000	0.000	0.000
109	X	109	LYS	1	0.937	0.965	21.526	-0.222	-0.222	0.000	0.000	0.000	0.000
110	X	110	HIS	1	0.922	0.963	25.570	-0.116	-0.116	0.000	0.000	0.000	0.000
111	X	111	GLU	-1	-0.909	-0.952	28.130	0.110	0.110	0.000	0.000	0.000	0.000
112	X	112	TRP	0	-0.083	-0.037	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	-0.149	-0.149	0.000	0.000	0.000	0.000
114	X	114	LEU	0	0.002	-0.013	19.979	-0.003	-0.003	0.000	0.000	0.000	0.000
115	X	115	VAL	0	0.021	0.006	19.184	0.006	0.006	0.000	0.000	0.000	0.000
116	X	116	PRO	0	-0.007	-0.009	14.747	-0.001	-0.001	0.000	0.000	0.000	0.000
117	X	117	LYS	1	0.955	0.961	13.639	-0.325	-0.325	0.000	0.000	0.000	0.000
118	X	118	TYR	0	-0.109	-0.052	11.172	-0.022	-0.022	0.000	0.000	0.000	0.000
119	X	119	THR	0	0.060	0.017	14.004	-0.002	-0.002	0.000	0.000	0.000	0.000
120	X	120	ILE	0	-0.067	-0.010	17.357	-0.040	-0.040	0.000	0.000	0.000	0.000
121	X	121	GLY	0	0.007	0.018	19.022	0.012	0.012	0.000	0.000	0.000	0.000
122	X	122	ASN	0	-0.003	0.001	20.774	-0.033	-0.033	0.000	0.000	0.000	0.000

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