FMO DATABASE

FMODB ID: RY578

Calculation Name: 3SZ7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SZ7

Chain ID: A

ChEMBL ID:

UniProt ID: Q4WTC0

Base Structure: X-ray

Registration Date: 2023-09-26

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	151
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1183562.824092
FMO2-HF: Nuclear repulsion	1126932.388445
FMO2-HF: Total energy	-56630.435647
FMO2-MP2: Total energy	-56795.046489

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:104:GLY)

Summations of interaction energy for fragment #1(A:104:GLY)

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.
0.828	2.278	-0.01	-0.837	-0.603	0.005

Interaction energy analysis for fragmet #1(A:104:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.025

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	106	ARG	1	0.970	0.980	3.825	1.452	2.902	-0.010	-0.837	-0.603	0.005
4	A	107	SER	0	0.031	0.006	6.756	0.249	0.249	0.000	0.000	0.000	0.000
5	A	108	MET	0	-0.034	-0.010	9.065	0.077	0.077	0.000	0.000	0.000	0.000
6	A	109	ALA	0	0.024	0.018	11.800	0.182	0.182	0.000	0.000	0.000	0.000
7	A	110	PRO	0	-0.010	-0.019	13.448	-0.095	-0.095	0.000	0.000	0.000	0.000
8	A	111	THR	0	0.033	0.019	11.571	0.029	0.029	0.000	0.000	0.000	0.000
9	A	112	PRO	0	0.050	0.009	14.515	0.034	0.034	0.000	0.000	0.000	0.000
10	A	113	GLU	-1	-0.947	-0.962	12.632	-0.782	-0.782	0.000	0.000	0.000	0.000
11	A	114	SER	0	0.040	0.011	15.575	0.025	0.025	0.000	0.000	0.000	0.000
12	A	115	ASP	-1	-0.837	-0.892	17.154	-0.326	-0.326	0.000	0.000	0.000	0.000
13	A	116	LYS	1	0.906	0.964	18.905	0.408	0.408	0.000	0.000	0.000	0.000
14	A	117	LEU	0	0.053	0.027	17.050	0.037	0.037	0.000	0.000	0.000	0.000
15	A	118	LYS	1	0.953	0.992	21.074	0.304	0.304	0.000	0.000	0.000	0.000
16	A	119	SER	0	-0.077	-0.047	23.283	0.036	0.036	0.000	0.000	0.000	0.000
17	A	120	GLU	-1	-0.900	-0.957	22.898	-0.277	-0.277	0.000	0.000	0.000	0.000
18	A	121	GLY	0	0.036	0.014	25.035	0.016	0.016	0.000	0.000	0.000	0.000
19	A	122	ASN	0	-0.022	-0.012	26.624	0.008	0.008	0.000	0.000	0.000	0.000
20	A	123	ALA	0	0.007	0.011	28.920	0.017	0.017	0.000	0.000	0.000	0.000
21	A	124	ALA	0	-0.012	-0.001	29.219	0.014	0.014	0.000	0.000	0.000	0.000
22	A	125	MET	0	-0.004	0.004	30.576	0.011	0.011	0.000	0.000	0.000	0.000
23	A	126	ALA	0	-0.041	-0.006	32.882	0.011	0.011	0.000	0.000	0.000	0.000
24	A	127	ARG	1	0.869	0.935	30.702	0.174	0.174	0.000	0.000	0.000	0.000
25	A	128	LYS	1	0.943	0.972	35.619	0.127	0.127	0.000	0.000	0.000	0.000
26	A	129	GLU	-1	-0.881	-0.927	32.308	-0.166	-0.166	0.000	0.000	0.000	0.000
27	A	130	TYR	0	0.053	0.000	31.729	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	131	SER	0	0.028	0.015	30.768	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	132	LYS	1	0.974	0.986	28.159	0.168	0.168	0.000	0.000	0.000	0.000
30	A	133	ALA	0	0.009	0.011	26.833	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	134	ILE	0	0.010	0.005	26.337	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	135	ASP	-1	-0.882	-0.916	23.512	-0.382	-0.382	0.000	0.000	0.000	0.000
33	A	136	LEU	0	0.022	0.007	22.470	-0.038	-0.038	0.000	0.000	0.000	0.000
34	A	137	TYR	0	-0.033	-0.046	21.571	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	138	THR	0	-0.010	-0.020	20.613	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	139	GLN	0	-0.035	-0.008	18.139	-0.093	-0.093	0.000	0.000	0.000	0.000
37	A	140	ALA	0	0.001	0.027	16.830	-0.092	-0.092	0.000	0.000	0.000	0.000
38	A	141	LEU	0	-0.046	-0.032	17.089	-0.063	-0.063	0.000	0.000	0.000	0.000
39	A	142	SER	0	-0.074	-0.038	15.044	-0.068	-0.068	0.000	0.000	0.000	0.000
40	A	143	ILE	0	-0.024	-0.015	11.975	-0.188	-0.188	0.000	0.000	0.000	0.000
41	A	144	ALA	0	-0.048	-0.017	12.882	-0.123	-0.123	0.000	0.000	0.000	0.000
42	A	145	PRO	0	0.016	-0.006	14.028	0.109	0.109	0.000	0.000	0.000	0.000
43	A	146	ALA	0	0.009	-0.001	17.090	0.026	0.026	0.000	0.000	0.000	0.000
44	A	147	ASN	0	0.082	0.048	19.243	0.067	0.067	0.000	0.000	0.000	0.000
45	A	148	PRO	0	0.105	0.051	20.971	0.013	0.013	0.000	0.000	0.000	0.000
46	A	149	ILE	0	0.003	0.004	23.869	0.025	0.025	0.000	0.000	0.000	0.000
47	A	150	TYR	0	-0.035	-0.066	18.250	0.007	0.007	0.000	0.000	0.000	0.000
48	A	151	LEU	0	0.007	0.019	23.171	0.009	0.009	0.000	0.000	0.000	0.000
49	A	152	SER	0	0.011	-0.001	25.450	0.027	0.027	0.000	0.000	0.000	0.000
50	A	153	ASN	0	-0.069	-0.036	26.540	0.032	0.032	0.000	0.000	0.000	0.000
51	A	154	ARG	1	0.788	0.864	22.991	0.364	0.364	0.000	0.000	0.000	0.000
52	A	155	ALA	0	0.042	0.027	27.821	0.014	0.014	0.000	0.000	0.000	0.000
53	A	156	ALA	0	-0.042	-0.026	30.795	0.016	0.016	0.000	0.000	0.000	0.000
54	A	157	ALA	0	0.023	0.001	30.059	0.013	0.013	0.000	0.000	0.000	0.000
55	A	158	TYR	0	-0.013	-0.011	27.179	0.011	0.011	0.000	0.000	0.000	0.000
56	A	159	SER	0	0.035	0.015	32.932	0.012	0.012	0.000	0.000	0.000	0.000
57	A	160	ALA	0	-0.072	-0.017	35.532	0.009	0.009	0.000	0.000	0.000	0.000
58	A	161	SER	0	-0.097	-0.045	34.343	0.006	0.006	0.000	0.000	0.000	0.000
59	A	162	GLY	0	0.037	0.022	36.835	0.003	0.003	0.000	0.000	0.000	0.000
60	A	163	GLN	0	-0.058	-0.034	32.747	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	164	HIS	0	0.076	0.016	34.972	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	165	GLU	-1	-0.849	-0.925	35.472	-0.155	-0.155	0.000	0.000	0.000	0.000
63	A	166	LYS	1	0.936	0.976	28.644	0.233	0.233	0.000	0.000	0.000	0.000
64	A	167	ALA	0	-0.044	-0.020	30.964	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	168	ALA	0	0.015	0.000	32.143	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	169	GLU	-1	-0.885	-0.931	29.505	-0.225	-0.225	0.000	0.000	0.000	0.000
67	A	170	ASP	-1	-0.774	-0.870	26.843	-0.313	-0.313	0.000	0.000	0.000	0.000
68	A	171	ALA	0	-0.059	-0.041	28.110	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	172	GLU	-1	-0.831	-0.920	30.411	-0.177	-0.177	0.000	0.000	0.000	0.000
70	A	173	LEU	0	0.023	0.036	22.960	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	174	ALA	0	-0.033	-0.027	26.143	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	175	THR	0	-0.099	-0.060	27.186	0.007	0.007	0.000	0.000	0.000	0.000
73	A	176	VAL	0	-0.017	-0.009	26.545	0.011	0.011	0.000	0.000	0.000	0.000
74	A	177	VAL	0	-0.069	-0.028	22.474	0.002	0.002	0.000	0.000	0.000	0.000
75	A	178	ASP	-1	-0.870	-0.955	25.292	-0.207	-0.207	0.000	0.000	0.000	0.000
76	A	179	PRO	0	0.016	0.019	27.367	0.009	0.009	0.000	0.000	0.000	0.000
77	A	180	LYS	1	0.934	0.973	30.145	0.138	0.138	0.000	0.000	0.000	0.000
78	A	181	TYR	0	0.017	0.020	28.325	0.005	0.005	0.000	0.000	0.000	0.000
79	A	182	SER	0	0.041	0.016	30.915	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	183	LYS	1	0.916	0.952	31.245	0.169	0.169	0.000	0.000	0.000	0.000
81	A	184	ALA	0	0.047	0.029	29.888	0.002	0.002	0.000	0.000	0.000	0.000
82	A	185	TRP	0	0.058	0.023	31.947	0.002	0.002	0.000	0.000	0.000	0.000
83	A	186	SER	0	-0.048	-0.024	35.214	0.007	0.007	0.000	0.000	0.000	0.000
84	A	187	ARG	1	0.848	0.930	32.028	0.185	0.185	0.000	0.000	0.000	0.000
85	A	188	LEU	0	0.040	0.028	34.030	0.003	0.003	0.000	0.000	0.000	0.000
86	A	189	GLY	0	0.010	0.003	35.746	0.005	0.005	0.000	0.000	0.000	0.000
87	A	190	LEU	0	-0.038	-0.017	38.481	0.005	0.005	0.000	0.000	0.000	0.000
88	A	191	ALA	0	0.052	0.030	36.120	0.004	0.004	0.000	0.000	0.000	0.000
89	A	192	ARG	1	0.862	0.924	36.185	0.144	0.144	0.000	0.000	0.000	0.000
90	A	193	PHE	0	-0.052	-0.017	40.286	0.009	0.009	0.000	0.000	0.000	0.000
91	A	194	ASP	-1	-0.920	-0.967	40.865	-0.116	-0.116	0.000	0.000	0.000	0.000
92	A	195	MET	0	-0.082	-0.029	37.693	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	196	ALA	0	-0.022	-0.008	42.683	0.003	0.003	0.000	0.000	0.000	0.000
94	A	197	ASP	-1	-0.816	-0.900	41.418	-0.110	-0.110	0.000	0.000	0.000	0.000
95	A	198	TYR	0	0.024	-0.009	43.709	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	199	LYS	1	0.955	0.976	45.253	0.089	0.089	0.000	0.000	0.000	0.000
97	A	200	GLY	0	0.083	0.040	41.701	0.000	0.000	0.000	0.000	0.000	0.000
98	A	201	ALA	0	-0.010	-0.008	41.039	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	202	LYS	1	0.837	0.911	42.314	0.083	0.083	0.000	0.000	0.000	0.000
100	A	203	GLU	-1	-0.931	-0.965	41.272	-0.105	-0.105	0.000	0.000	0.000	0.000
101	A	204	ALA	0	-0.005	0.004	37.839	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	205	TYR	0	0.016	-0.011	39.003	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	206	GLU	-1	-0.893	-0.935	41.337	-0.087	-0.087	0.000	0.000	0.000	0.000
104	A	207	LYS	1	0.989	0.998	37.228	0.116	0.116	0.000	0.000	0.000	0.000
105	A	208	GLY	0	0.005	-0.009	37.020	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	209	ILE	0	-0.049	-0.042	38.073	0.000	0.000	0.000	0.000	0.000	0.000
107	A	210	GLU	-1	-0.972	-0.982	39.609	-0.095	-0.095	0.000	0.000	0.000	0.000
108	A	211	ALA	0	-0.058	-0.024	34.666	0.001	0.001	0.000	0.000	0.000	0.000
109	A	212	GLU	-1	-0.934	-0.977	36.232	-0.103	-0.103	0.000	0.000	0.000	0.000
110	A	213	GLY	0	-0.013	0.011	37.869	0.001	0.001	0.000	0.000	0.000	0.000
111	A	214	ASN	0	-0.038	-0.018	39.920	0.009	0.009	0.000	0.000	0.000	0.000
112	A	215	GLY	0	-0.005	0.007	42.721	0.003	0.003	0.000	0.000	0.000	0.000
113	A	216	GLY	0	0.016	-0.008	41.423	0.000	0.000	0.000	0.000	0.000	0.000
114	A	217	SER	0	0.029	-0.005	39.631	0.003	0.003	0.000	0.000	0.000	0.000
115	A	218	ASP	-1	-0.860	-0.948	41.756	-0.084	-0.084	0.000	0.000	0.000	0.000
116	A	219	ALA	0	-0.027	-0.020	40.793	0.002	0.002	0.000	0.000	0.000	0.000
117	A	220	MET	0	-0.026	0.020	37.150	0.002	0.002	0.000	0.000	0.000	0.000
118	A	221	LYS	1	0.883	0.966	42.466	0.088	0.088	0.000	0.000	0.000	0.000
119	A	222	ARG	1	0.974	0.987	46.038	0.079	0.079	0.000	0.000	0.000	0.000
120	A	223	GLY	0	0.056	0.039	44.224	0.002	0.002	0.000	0.000	0.000	0.000
121	A	224	LEU	0	0.000	0.004	45.232	0.002	0.002	0.000	0.000	0.000	0.000
122	A	225	GLU	-1	-0.881	-0.924	46.549	-0.069	-0.069	0.000	0.000	0.000	0.000
123	A	226	THR	0	-0.035	-0.029	48.253	0.004	0.004	0.000	0.000	0.000	0.000
124	A	227	THR	0	0.003	-0.015	45.893	0.000	0.000	0.000	0.000	0.000	0.000
125	A	228	LYS	1	0.910	0.950	48.472	0.077	0.077	0.000	0.000	0.000	0.000
126	A	229	ARG	1	0.871	0.934	51.076	0.070	0.070	0.000	0.000	0.000	0.000
127	A	230	LYS	1	0.977	0.998	49.915	0.085	0.085	0.000	0.000	0.000	0.000
128	A	231	ILE	0	-0.034	-0.016	48.380	0.001	0.001	0.000	0.000	0.000	0.000
129	A	232	GLU	-1	-0.925	-0.971	52.750	-0.057	-0.057	0.000	0.000	0.000	0.000
130	A	233	GLU	-1	-0.964	-0.980	55.806	-0.065	-0.065	0.000	0.000	0.000	0.000
131	A	234	ALA	0	-0.014	-0.009	54.668	0.002	0.002	0.000	0.000	0.000	0.000
132	A	235	ASN	0	-0.067	-0.038	54.889	0.001	0.001	0.000	0.000	0.000	0.000
133	A	236	ARG	1	0.873	0.938	58.080	0.053	0.053	0.000	0.000	0.000	0.000
134	A	237	GLY	0	0.014	0.030	60.209	0.002	0.002	0.000	0.000	0.000	0.000
135	A	238	ALA	0	-0.026	-0.024	58.569	0.000	0.000	0.000	0.000	0.000	0.000
136	A	239	GLU	-1	-0.951	-0.969	60.565	-0.051	-0.051	0.000	0.000	0.000	0.000
137	A	240	PRO	0	-0.063	-0.022	64.115	0.001	0.001	0.000	0.000	0.000	0.000
138	A	241	PRO	0	0.012	-0.001	67.386	0.000	0.000	0.000	0.000	0.000	0.000
139	A	242	ALA	0	-0.026	-0.010	69.804	0.000	0.000	0.000	0.000	0.000	0.000
140	A	243	ASP	-1	-0.935	-0.966	72.920	-0.036	-0.036	0.000	0.000	0.000	0.000
141	A	244	ASP	-1	-0.954	-0.968	76.357	-0.035	-0.035	0.000	0.000	0.000	0.000
142	A	245	VAL	0	-0.079	-0.048	78.767	0.000	0.000	0.000	0.000	0.000	0.000
143	A	246	ASP	-1	-0.883	-0.949	81.306	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	247	ASP	-1	-0.949	-0.962	84.699	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	248	ALA	0	-0.037	-0.008	87.527	0.001	0.001	0.000	0.000	0.000	0.000
146	A	249	ALA	0	-0.007	-0.007	89.983	0.000	0.000	0.000	0.000	0.000	0.000
147	A	250	GLY	0	0.040	0.024	91.796	0.000	0.000	0.000	0.000	0.000	0.000
148	A	251	ALA	0	-0.042	-0.028	92.861	0.000	0.000	0.000	0.000	0.000	0.000
149	A	252	SER	0	-0.039	-0.038	91.903	0.000	0.000	0.000	0.000	0.000	0.000
150	A	253	ARG	1	0.967	0.985	88.024	0.027	0.027	0.000	0.000	0.000	0.000
151	A	254	GLY	0	-0.034	-0.002	92.603	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:104:GLY)