FMO DATABASE

FMODB ID: QVZ3Y

Calculation Name: 1SJY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SJY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RVK2

Base Structure: X-ray

Registration Date: 2023-09-23

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	158
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1462405.572309
FMO2-HF: Nuclear repulsion	1402194.361607
FMO2-HF: Total energy	-60211.210702
FMO2-MP2: Total energy	-60390.39083

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:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
17.276	11.648	30.277	-13.285	-11.363	0.131

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.829 / q_NPA : -0.913

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	4	ASP	-1	-0.901	-0.921	2.947	38.813	41.469	0.058	-1.004	-1.710	0.003
4	A	5	GLU	-1	-0.930	-0.969	4.448	32.024	32.181	-0.001	-0.020	-0.136	0.000
5	A	6	ARG	1	0.743	0.854	1.711	-102.758	-111.199	30.220	-12.261	-9.517	0.128
6	A	7	THR	0	-0.009	-0.004	7.471	-1.029	-1.029	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.025	0.007	9.518	3.884	3.884	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.004	-0.004	11.156	-1.984	-1.984	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.056	-0.032	13.209	0.476	0.476	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.003	0.005	14.163	-0.236	-0.236	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.840	-0.929	16.794	15.443	15.443	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.032	0.026	20.391	-0.498	-0.498	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.945	0.970	13.680	-18.458	-18.458	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.028	0.025	20.424	-0.671	-0.671	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.016	0.010	21.095	0.931	0.931	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.073	0.028	22.972	-0.666	-0.666	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.053	-0.019	24.260	0.521	0.521	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.019	0.010	25.747	-0.349	-0.349	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.037	-0.006	27.863	0.093	0.093	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.008	-0.004	30.408	-0.233	-0.233	0.000	0.000	0.000	0.000
21	A	22	ASN	0	-0.029	-0.019	33.025	0.054	0.054	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.892	-0.972	35.921	8.686	8.686	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.853	0.940	38.164	-7.723	-7.723	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.032	0.034	34.774	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.812	-0.889	35.057	8.252	8.252	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.006	-0.014	30.124	0.213	0.213	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.029	0.002	33.309	-0.247	-0.247	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.049	-0.031	32.141	0.405	0.405	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.054	0.013	33.600	-0.305	-0.305	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.034	-0.019	35.052	0.104	0.104	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.755	-0.861	33.906	9.224	9.224	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.880	0.943	37.669	-7.680	-7.680	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.014	0.016	41.047	-0.069	-0.069	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.005	0.001	38.406	0.272	0.272	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.002	-0.013	37.411	-0.189	-0.189	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.014	0.003	40.732	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	38	HIS	0	0.009	-0.018	44.224	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.056	-0.008	46.011	0.061	0.061	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.874	-0.944	47.656	6.898	6.898	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.863	0.946	42.998	-7.282	-7.282	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.007	0.007	42.900	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.011	0.013	39.727	0.116	0.116	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.032	-0.008	34.480	0.013	0.013	0.000	0.000	0.000	0.000
44	A	45	TRP	0	0.031	0.016	35.017	0.119	0.119	0.000	0.000	0.000	0.000
45	A	46	HIS	1	0.831	0.900	29.902	-9.661	-9.661	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.005	0.003	25.259	-0.235	-0.235	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.025	0.032	29.891	0.045	0.045	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.139	-0.089	25.591	0.627	0.627	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.126	0.061	26.660	-0.350	-0.350	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.054	-0.029	25.294	0.652	0.652	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.050	-0.015	20.859	-0.079	-0.079	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.928	-0.989	23.755	11.359	11.359	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.947	-0.981	21.719	14.778	14.778	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.023	-0.014	20.808	-0.382	-0.382	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.872	-0.904	21.772	12.149	12.149	0.000	0.000	0.000	0.000
56	A	57	ASN	0	0.010	-0.009	19.735	0.595	0.595	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.034	0.001	17.505	-0.443	-0.443	0.000	0.000	0.000	0.000
58	A	59	GLN	0	0.010	0.003	20.484	0.185	0.185	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.898	-0.957	21.968	12.038	12.038	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.020	-0.031	23.689	-0.561	-0.561	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.025	0.000	23.595	-0.409	-0.409	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.047	-0.023	25.599	-0.461	-0.461	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.862	0.970	26.839	-11.513	-11.513	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.836	-0.905	27.600	10.181	10.181	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.015	0.001	29.701	-0.350	-0.350	0.000	0.000	0.000	0.000
66	A	67	CYS	0	-0.049	-0.018	31.377	-0.467	-0.467	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.936	-0.965	32.818	9.291	9.291	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.820	-0.916	32.058	9.668	9.668	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.067	-0.062	34.338	-0.301	-0.301	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.046	0.026	36.985	-0.240	-0.240	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.110	-0.053	35.611	-0.145	-0.145	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.941	0.977	34.462	-8.177	-8.177	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.007	-0.005	29.527	-0.133	-0.133	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.928	0.959	29.796	-9.510	-9.510	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.010	0.005	24.260	0.014	0.014	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.016	-0.009	25.939	0.014	0.014	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.867	0.910	20.292	-14.386	-14.386	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.024	0.016	14.649	-0.215	-0.215	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.034	-0.023	19.147	0.118	0.118	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.020	-0.006	16.213	0.675	0.675	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.002	0.001	14.398	-0.790	-0.790	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.021	-0.010	15.484	0.664	0.664	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.005	-0.003	14.082	-0.409	-0.409	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.004	0.014	17.386	-0.395	-0.395	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.883	0.940	17.884	-15.759	-15.759	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.014	0.021	22.224	-0.520	-0.520	0.000	0.000	0.000	0.000
87	A	88	PRO	0	-0.002	-0.024	25.511	0.267	0.267	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.882	-0.938	26.691	11.783	11.783	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.035	-0.015	23.743	0.114	0.114	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.027	0.030	21.957	0.883	0.883	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.064	-0.034	15.977	0.045	0.045	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.003	0.000	19.899	-0.203	-0.203	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.034	-0.016	13.862	0.419	0.419	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.915	0.952	17.827	-13.647	-13.647	0.000	0.000	0.000	0.000
95	A	96	HIS	0	-0.031	-0.021	16.392	1.770	1.770	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.019	0.010	19.289	-0.928	-0.928	0.000	0.000	0.000	0.000
97	A	98	TRP	0	0.027	0.017	18.695	0.783	0.783	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.018	0.020	22.776	-0.526	-0.526	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.008	-0.011	25.456	0.174	0.174	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.869	-0.955	28.270	9.931	9.931	0.000	0.000	0.000	0.000
101	A	102	PRO	0	0.015	0.013	31.813	0.089	0.089	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.926	-0.971	34.760	8.854	8.854	0.000	0.000	0.000	0.000
103	A	104	PRO	0	-0.010	-0.017	36.596	-0.129	-0.129	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.018	-0.008	40.043	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	106	GLN	0	0.007	0.017	36.756	-0.106	-0.106	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.024	-0.018	42.007	-0.108	-0.108	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.051	-0.008	38.747	0.088	0.088	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.025	-0.017	40.879	-0.229	-0.229	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.012	-0.009	39.497	0.094	0.094	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.019	0.037	38.376	-0.236	-0.236	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.043	-0.030	39.644	0.102	0.102	0.000	0.000	0.000	0.000
112	A	113	THR	0	0.032	0.016	37.995	-0.126	-0.126	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.948	-0.980	40.471	7.402	7.402	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.894	-0.941	35.531	8.856	8.856	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.070	-0.022	35.006	0.132	0.132	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.049	-0.048	38.588	-0.242	-0.242	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.955	-0.983	40.050	7.151	7.151	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.039	0.022	37.010	0.277	0.277	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.011	-0.010	37.992	-0.170	-0.170	0.000	0.000	0.000	0.000
120	A	121	PHE	0	-0.008	-0.004	35.672	0.218	0.218	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.009	0.014	37.055	-0.241	-0.241	0.000	0.000	0.000	0.000
122	A	123	SER	0	0.038	0.026	37.364	0.272	0.272	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.924	0.944	35.010	-8.574	-8.574	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.923	-0.977	37.165	8.144	8.144	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.861	-0.931	40.050	7.507	7.507	0.000	0.000	0.000	0.000
126	A	127	PHE	0	-0.013	-0.003	31.081	0.166	0.166	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.031	-0.026	36.032	0.168	0.168	0.000	0.000	0.000	0.000
128	A	129	GLN	0	0.010	0.007	37.045	0.093	0.093	0.000	0.000	0.000	0.000
129	A	130	LEU	0	0.024	0.013	37.080	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	TYR	0	-0.041	-0.031	30.323	0.245	0.245	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.034	-0.012	35.370	0.085	0.085	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.014	0.002	37.725	-0.079	-0.079	0.000	0.000	0.000	0.000
133	A	134	GLY	0	-0.020	0.006	35.793	-0.109	-0.109	0.000	0.000	0.000	0.000
134	A	135	GLN	0	-0.033	-0.040	36.783	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.024	0.001	30.741	0.073	0.073	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.833	0.904	30.102	-9.320	-9.320	0.000	0.000	0.000	0.000
137	A	138	MET	0	-0.012	0.000	24.320	0.275	0.275	0.000	0.000	0.000	0.000
138	A	139	TYR	0	0.083	0.031	22.915	-0.065	-0.065	0.000	0.000	0.000	0.000
139	A	140	GLN	0	0.037	0.004	21.825	-0.598	-0.598	0.000	0.000	0.000	0.000
140	A	141	THR	0	0.000	0.014	24.829	0.222	0.222	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.948	0.982	27.351	-10.289	-10.289	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.062	-0.027	22.517	-0.124	-0.124	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.075	0.038	19.223	0.050	0.050	0.000	0.000	0.000	0.000
144	A	145	TYR	0	-0.009	-0.015	24.586	-0.165	-0.165	0.000	0.000	0.000	0.000
145	A	146	ALA	0	-0.023	-0.024	26.796	-0.218	-0.218	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.872	-0.939	22.251	14.160	14.160	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.020	0.004	25.013	-0.075	-0.075	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.058	-0.026	27.008	-0.264	-0.264	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.886	0.946	23.766	-12.961	-12.961	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.870	-0.916	22.696	13.604	13.604	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.857	0.939	26.993	-10.269	-10.269	0.000	0.000	0.000	0.000
152	A	153	GLY	0	-0.002	0.015	30.364	-0.353	-0.353	0.000	0.000	0.000	0.000
153	A	154	PHE	0	-0.048	-0.018	32.235	-0.346	-0.346	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.021	-0.020	33.330	0.191	0.191	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.032	0.012	32.401	0.161	0.161	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.006	-0.013	31.250	-0.263	-0.263	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.008	0.001	34.512	0.060	0.060	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.033	0.009	34.039	0.076	0.076	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)