FMO DATABASE

FMODB ID: 531RZ

Calculation Name: 3R7G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3R7G

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NZ56

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	154
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1536072.625561
FMO2-HF: Nuclear repulsion	1472836.548125
FMO2-HF: Total energy	-63236.077436
FMO2-MP2: Total energy	-63415.135755

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:37:ARG)

Summations of interaction energy for fragment #1(A:37:ARG)

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.
-160.701	-164.907	44.155	-19.892	-20.056	-0.181

Interaction energy analysis for fragmet #1(A:37:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.843 / q_NPA : 0.892

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	39	ALA	0	-0.003	-0.004	2.238	2.469	7.989	0.675	-3.146	-3.049	0.003
4	A	40	LEU	0	0.005	0.017	1.846	-38.328	-38.954	13.339	-5.630	-7.083	-0.060
5	A	41	SER	0	-0.046	-0.049	3.066	16.082	16.613	0.023	0.046	-0.601	0.000
6	A	42	LEU	0	0.058	0.014	5.019	0.182	0.223	-0.001	-0.003	-0.036	0.000
7	A	43	GLU	-1	-0.799	-0.901	7.243	-27.243	-27.243	0.000	0.000	0.000	0.000
8	A	44	GLU	-1	-0.809	-0.846	1.717	-130.290	-142.330	29.798	-10.337	-7.421	-0.122
9	A	45	ILE	0	0.027	0.021	5.852	2.832	2.832	0.000	0.000	0.000	0.000
10	A	46	LEU	0	-0.003	0.002	8.372	2.389	2.389	0.000	0.000	0.000	0.000
11	A	47	ARG	1	0.818	0.892	8.234	31.306	31.306	0.000	0.000	0.000	0.000
12	A	48	LEU	0	-0.049	-0.023	5.908	1.348	1.348	0.000	0.000	0.000	0.000
13	A	49	TYR	0	-0.040	-0.050	10.071	1.246	1.246	0.000	0.000	0.000	0.000
14	A	50	ASN	0	-0.064	-0.021	13.003	1.539	1.539	0.000	0.000	0.000	0.000
15	A	51	GLN	0	-0.045	-0.026	14.957	2.080	2.080	0.000	0.000	0.000	0.000
16	A	52	PRO	0	-0.006	0.015	15.354	-1.385	-1.385	0.000	0.000	0.000	0.000
17	A	53	ILE	0	0.011	0.020	13.946	-0.215	-0.215	0.000	0.000	0.000	0.000
18	A	54	ASN	0	0.050	0.009	16.620	1.350	1.350	0.000	0.000	0.000	0.000
19	A	55	GLU	-1	-0.737	-0.862	19.455	-12.830	-12.830	0.000	0.000	0.000	0.000
20	A	56	GLU	-1	-0.800	-0.860	20.990	-13.629	-13.629	0.000	0.000	0.000	0.000
21	A	57	GLN	0	0.064	0.012	15.790	-0.155	-0.155	0.000	0.000	0.000	0.000
22	A	58	ALA	0	0.035	0.034	16.802	-0.814	-0.814	0.000	0.000	0.000	0.000
23	A	59	TRP	0	0.024	0.002	18.595	-0.245	-0.245	0.000	0.000	0.000	0.000
24	A	60	ALA	0	-0.007	-0.003	17.163	0.081	0.081	0.000	0.000	0.000	0.000
25	A	61	VAL	0	0.030	0.009	13.063	-0.467	-0.467	0.000	0.000	0.000	0.000
26	A	62	CYS	0	-0.005	0.019	15.510	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	63	TYR	0	0.021	0.008	18.447	0.570	0.570	0.000	0.000	0.000	0.000
28	A	64	GLN	0	-0.006	-0.028	15.274	1.382	1.382	0.000	0.000	0.000	0.000
29	A	65	CYS	0	-0.028	0.003	14.648	-0.393	-0.393	0.000	0.000	0.000	0.000
30	A	66	CYS	0	-0.033	-0.017	15.840	0.606	0.606	0.000	0.000	0.000	0.000
31	A	67	GLY	0	0.006	-0.007	19.197	0.680	0.680	0.000	0.000	0.000	0.000
32	A	68	SER	0	-0.020	-0.036	14.658	0.828	0.828	0.000	0.000	0.000	0.000
33	A	69	LEU	0	-0.014	0.001	16.821	0.465	0.465	0.000	0.000	0.000	0.000
34	A	70	ARG	1	0.917	0.958	19.005	12.965	12.965	0.000	0.000	0.000	0.000
35	A	71	ALA	0	-0.071	-0.045	19.649	0.699	0.699	0.000	0.000	0.000	0.000
36	A	72	ALA	0	0.027	0.014	18.474	0.445	0.445	0.000	0.000	0.000	0.000
37	A	73	ALA	0	0.039	0.019	20.612	0.475	0.475	0.000	0.000	0.000	0.000
38	A	74	ARG	1	0.922	0.967	23.773	13.181	13.181	0.000	0.000	0.000	0.000
39	A	75	ARG	1	0.883	0.943	22.901	12.348	12.348	0.000	0.000	0.000	0.000
40	A	76	ARG	1	0.931	0.967	24.811	10.378	10.378	0.000	0.000	0.000	0.000
41	A	77	GLN	0	0.004	0.014	19.769	-0.400	-0.400	0.000	0.000	0.000	0.000
42	A	78	PRO	0	0.004	-0.003	20.530	0.286	0.286	0.000	0.000	0.000	0.000
43	A	79	ARG	1	0.867	0.940	20.050	11.386	11.386	0.000	0.000	0.000	0.000
44	A	80	HIS	0	0.030	0.012	17.080	0.171	0.171	0.000	0.000	0.000	0.000
45	A	81	ARG	1	0.816	0.869	18.427	12.408	12.408	0.000	0.000	0.000	0.000
46	A	82	VAL	0	-0.009	0.000	13.978	-0.854	-0.854	0.000	0.000	0.000	0.000
47	A	83	ARG	1	0.962	0.968	15.291	15.840	15.840	0.000	0.000	0.000	0.000
48	A	84	SER	0	0.050	0.020	11.395	0.218	0.218	0.000	0.000	0.000	0.000
49	A	85	ALA	0	0.102	0.046	10.589	-0.551	-0.551	0.000	0.000	0.000	0.000
50	A	86	ALA	0	0.020	0.024	7.316	-2.761	-2.761	0.000	0.000	0.000	0.000
51	A	87	GLN	0	-0.025	-0.021	7.431	-2.981	-2.981	0.000	0.000	0.000	0.000
52	A	88	ILE	0	0.009	0.018	9.509	0.467	0.467	0.000	0.000	0.000	0.000
53	A	89	ARG	1	0.845	0.919	4.569	35.588	35.669	-0.001	-0.004	-0.075	0.000
54	A	90	VAL	0	0.063	0.030	6.374	4.673	4.673	0.000	0.000	0.000	0.000
55	A	91	TRP	0	-0.023	-0.028	6.588	-7.652	-7.652	0.000	0.000	0.000	0.000
56	A	92	ARG	1	0.903	0.944	3.089	39.423	40.142	0.045	-0.311	-0.453	0.001
57	A	93	ASP	-1	-0.886	-0.957	7.975	-21.572	-21.572	0.000	0.000	0.000	0.000
58	A	94	GLY	0	0.000	-0.007	10.575	2.107	2.107	0.000	0.000	0.000	0.000
59	A	95	ALA	0	-0.013	0.015	11.813	1.404	1.404	0.000	0.000	0.000	0.000
60	A	96	VAL	0	0.028	0.006	10.776	-2.374	-2.374	0.000	0.000	0.000	0.000
61	A	97	THR	0	-0.013	0.016	9.946	1.713	1.713	0.000	0.000	0.000	0.000
62	A	98	LEU	0	-0.006	0.004	10.518	-1.607	-1.607	0.000	0.000	0.000	0.000
63	A	99	ALA	0	-0.044	-0.014	9.146	0.864	0.864	0.000	0.000	0.000	0.000
64	A	100	PRO	0	0.021	0.003	11.197	0.654	0.654	0.000	0.000	0.000	0.000
65	A	101	ALA	0	0.005	0.003	12.573	-1.586	-1.586	0.000	0.000	0.000	0.000
66	A	102	ALA	0	-0.005	-0.010	12.374	0.734	0.734	0.000	0.000	0.000	0.000
67	A	103	ASP	-1	-0.987	-0.977	14.134	-16.378	-16.378	0.000	0.000	0.000	0.000
68	A	119	GLN	0	0.009	-0.018	27.617	-0.393	-0.393	0.000	0.000	0.000	0.000
69	A	120	CYS	0	0.010	0.020	23.369	-0.265	-0.265	0.000	0.000	0.000	0.000
70	A	121	MET	0	0.008	0.022	25.886	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	122	GLU	-1	-0.859	-0.948	24.545	-12.354	-12.354	0.000	0.000	0.000	0.000
72	A	123	THR	0	0.085	0.016	24.426	-0.425	-0.425	0.000	0.000	0.000	0.000
73	A	124	GLU	-1	-0.709	-0.810	24.529	-11.820	-11.820	0.000	0.000	0.000	0.000
74	A	125	VAL	0	-0.057	-0.016	19.019	-0.462	-0.462	0.000	0.000	0.000	0.000
75	A	126	ILE	0	-0.031	-0.013	20.477	-0.629	-0.629	0.000	0.000	0.000	0.000
76	A	127	GLU	-1	-0.846	-0.888	22.026	-12.054	-12.054	0.000	0.000	0.000	0.000
77	A	128	SER	0	-0.046	-0.042	19.320	-0.502	-0.502	0.000	0.000	0.000	0.000
78	A	129	LEU	0	-0.026	-0.019	15.851	-0.809	-0.809	0.000	0.000	0.000	0.000
79	A	130	GLY	0	0.040	0.014	18.558	-0.519	-0.519	0.000	0.000	0.000	0.000
80	A	131	ILE	0	0.022	0.012	19.920	-0.186	-0.186	0.000	0.000	0.000	0.000
81	A	132	ILE	0	-0.040	-0.019	13.901	-0.473	-0.473	0.000	0.000	0.000	0.000
82	A	133	ILE	0	-0.032	-0.022	15.583	-0.890	-0.890	0.000	0.000	0.000	0.000
83	A	134	TYR	0	-0.003	-0.007	17.628	-0.590	-0.590	0.000	0.000	0.000	0.000
84	A	135	LYS	1	0.918	0.944	17.278	14.708	14.708	0.000	0.000	0.000	0.000
85	A	136	ALA	0	-0.048	-0.016	14.517	-0.432	-0.432	0.000	0.000	0.000	0.000
86	A	137	LEU	0	-0.052	-0.027	16.009	-0.194	-0.194	0.000	0.000	0.000	0.000
87	A	138	ASP	-1	-0.806	-0.905	19.330	-13.824	-13.824	0.000	0.000	0.000	0.000
88	A	139	TYR	0	-0.032	-0.008	13.641	-0.387	-0.387	0.000	0.000	0.000	0.000
89	A	140	GLY	0	-0.013	-0.013	17.935	0.091	0.091	0.000	0.000	0.000	0.000
90	A	141	LEU	0	-0.031	0.007	19.678	0.538	0.538	0.000	0.000	0.000	0.000
91	A	142	LYS	1	0.773	0.863	23.129	11.297	11.297	0.000	0.000	0.000	0.000
92	A	143	GLU	-1	-0.905	-0.964	25.414	-11.665	-11.665	0.000	0.000	0.000	0.000
93	A	144	ASN	0	-0.062	-0.024	27.059	0.042	0.042	0.000	0.000	0.000	0.000
94	A	145	GLU	-1	-0.868	-0.917	26.687	-11.204	-11.204	0.000	0.000	0.000	0.000
95	A	146	GLU	-1	-0.824	-0.905	26.910	-11.229	-11.229	0.000	0.000	0.000	0.000
96	A	147	ARG	1	0.774	0.892	20.110	14.731	14.731	0.000	0.000	0.000	0.000
97	A	148	GLU	-1	-0.922	-0.952	26.514	-9.723	-9.723	0.000	0.000	0.000	0.000
98	A	149	LEU	0	-0.055	-0.029	23.761	-0.407	-0.407	0.000	0.000	0.000	0.000
99	A	150	SER	0	-0.023	-0.046	27.556	0.567	0.567	0.000	0.000	0.000	0.000
100	A	151	PRO	0	0.090	0.022	29.173	-0.199	-0.199	0.000	0.000	0.000	0.000
101	A	152	PRO	0	-0.036	-0.022	29.397	-0.056	-0.056	0.000	0.000	0.000	0.000
102	A	153	LEU	0	-0.008	-0.003	22.746	-0.224	-0.224	0.000	0.000	0.000	0.000
103	A	154	GLU	-1	-0.907	-0.950	26.339	-10.511	-10.511	0.000	0.000	0.000	0.000
104	A	155	GLN	0	0.032	0.009	28.248	0.004	0.004	0.000	0.000	0.000	0.000
105	A	156	LEU	0	-0.045	-0.012	23.257	0.024	0.024	0.000	0.000	0.000	0.000
106	A	157	ILE	0	-0.016	-0.022	21.890	-0.199	-0.199	0.000	0.000	0.000	0.000
107	A	158	ASP	-1	-0.786	-0.862	25.490	-10.232	-10.232	0.000	0.000	0.000	0.000
108	A	159	HIS	0	-0.074	-0.050	28.822	0.430	0.430	0.000	0.000	0.000	0.000
109	A	160	MET	0	-0.124	-0.072	20.699	-0.102	-0.102	0.000	0.000	0.000	0.000
110	A	161	ALA	0	-0.022	-0.018	24.818	-0.170	-0.170	0.000	0.000	0.000	0.000
111	A	162	ASN	0	-0.118	-0.062	26.265	0.367	0.367	0.000	0.000	0.000	0.000
112	A	163	THR	0	-0.026	-0.037	28.411	0.073	0.073	0.000	0.000	0.000	0.000
113	A	164	VAL	0	-0.043	0.005	30.946	0.216	0.216	0.000	0.000	0.000	0.000
114	A	165	GLU	-1	-1.011	-1.000	33.696	-8.370	-8.370	0.000	0.000	0.000	0.000
115	A	192	ALA	0	0.022	0.001	33.131	-0.045	-0.045	0.000	0.000	0.000	0.000
116	A	193	ILE	0	0.005	0.009	26.669	0.068	0.068	0.000	0.000	0.000	0.000
117	A	194	ARG	1	0.957	0.970	29.587	9.026	9.026	0.000	0.000	0.000	0.000
118	A	195	SER	0	-0.077	-0.043	27.257	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	196	TYR	0	0.069	0.009	21.322	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	197	ARG	1	0.809	0.881	24.366	10.094	10.094	0.000	0.000	0.000	0.000
121	A	198	ASP	-1	-0.781	-0.864	26.821	-10.200	-10.200	0.000	0.000	0.000	0.000
122	A	199	VAL	0	0.104	0.059	22.254	0.138	0.138	0.000	0.000	0.000	0.000
123	A	200	MET	0	-0.035	-0.001	21.675	0.105	0.105	0.000	0.000	0.000	0.000
124	A	201	LYS	1	0.949	0.976	24.824	9.691	9.691	0.000	0.000	0.000	0.000
125	A	202	LEU	0	0.058	0.036	27.187	0.190	0.190	0.000	0.000	0.000	0.000
126	A	203	CYS	0	-0.024	-0.006	23.220	-0.139	-0.139	0.000	0.000	0.000	0.000
127	A	204	ALA	0	-0.017	-0.003	25.322	-0.059	-0.059	0.000	0.000	0.000	0.000
128	A	205	ALA	0	0.000	0.005	27.242	0.147	0.147	0.000	0.000	0.000	0.000
129	A	206	HIS	1	0.820	0.907	24.747	12.527	12.527	0.000	0.000	0.000	0.000
130	A	207	LEU	0	-0.029	-0.006	25.103	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	208	PRO	0	-0.003	0.000	29.101	0.267	0.267	0.000	0.000	0.000	0.000
132	A	209	THR	0	-0.005	0.004	30.917	0.435	0.435	0.000	0.000	0.000	0.000
133	A	210	GLU	-1	-0.905	-0.945	29.821	-10.258	-10.258	0.000	0.000	0.000	0.000
134	A	211	SER	0	-0.027	-0.028	28.793	-0.275	-0.275	0.000	0.000	0.000	0.000
135	A	212	ASP	-1	-0.889	-0.947	26.694	-11.102	-11.102	0.000	0.000	0.000	0.000
136	A	213	ALA	0	-0.023	-0.009	24.720	-0.618	-0.618	0.000	0.000	0.000	0.000
137	A	214	PRO	0	-0.052	-0.031	22.027	-0.715	-0.715	0.000	0.000	0.000	0.000
138	A	215	ASN	0	0.018	0.000	20.587	-1.055	-1.055	0.000	0.000	0.000	0.000
139	A	216	HIS	0	-0.026	-0.016	20.482	-0.655	-0.655	0.000	0.000	0.000	0.000
140	A	217	TYR	0	0.017	-0.025	19.176	-0.787	-0.787	0.000	0.000	0.000	0.000
141	A	218	GLN	0	0.023	0.027	15.457	-0.402	-0.402	0.000	0.000	0.000	0.000
142	A	219	ALA	0	-0.019	-0.012	15.475	-1.370	-1.370	0.000	0.000	0.000	0.000
143	A	220	VAL	0	0.018	0.012	16.328	-0.821	-0.821	0.000	0.000	0.000	0.000
144	A	221	CYS	0	-0.053	-0.014	12.740	-0.929	-0.929	0.000	0.000	0.000	0.000
145	A	222	ARG	1	0.904	0.946	11.731	16.613	16.613	0.000	0.000	0.000	0.000
146	A	223	ALA	0	-0.009	-0.001	11.735	-1.358	-1.358	0.000	0.000	0.000	0.000
147	A	224	LEU	0	0.020	0.018	11.135	-0.604	-0.604	0.000	0.000	0.000	0.000
148	A	225	PHE	0	-0.030	-0.008	3.961	-1.861	-1.416	0.000	-0.104	-0.341	0.000
149	A	226	ALA	0	-0.029	-0.023	8.024	-2.217	-2.217	0.000	0.000	0.000	0.000
150	A	227	GLU	-1	-0.823	-0.880	9.708	-20.198	-20.198	0.000	0.000	0.000	0.000
151	A	228	THR	0	-0.016	-0.024	7.580	-0.218	-0.218	0.000	0.000	0.000	0.000
152	A	229	MET	0	-0.103	-0.061	3.417	-7.102	-5.979	0.277	-0.403	-0.997	-0.003
153	A	230	GLU	-1	-0.974	-0.961	7.023	-19.824	-19.824	0.000	0.000	0.000	0.000
154	A	231	LEU	0	-0.089	-0.021	9.416	0.179	0.179	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:ARG)