FMO DATABASE

FMODB ID: QN12Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1184369.832895
FMO2-HF: Nuclear repulsion	1127738.541117
FMO2-HF: Total energy	-56631.291779
FMO2-MP2: Total energy	-56795.955035

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.
0.793	2.259	-0.01	-0.848	-0.608	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 : 0.048 / q_NPA : 0.026

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	0.948	0.952	3.825	1.390	2.856	-0.010	-0.848	-0.608	0.005
4	A	107	SER	0	0.038	0.012	6.756	0.221	0.221	0.000	0.000	0.000	0.000
5	A	108	MET	0	-0.043	-0.006	9.064	0.086	0.086	0.000	0.000	0.000	0.000
6	A	109	ALA	0	0.027	0.023	11.798	0.180	0.180	0.000	0.000	0.000	0.000
7	A	110	PRO	0	-0.009	-0.019	13.447	-0.091	-0.091	0.000	0.000	0.000	0.000
8	A	111	THR	0	0.030	0.019	11.569	0.039	0.039	0.000	0.000	0.000	0.000
9	A	112	PRO	0	0.037	0.000	14.547	0.035	0.035	0.000	0.000	0.000	0.000
10	A	113	GLU	-1	-0.933	-0.955	12.586	-0.772	-0.772	0.000	0.000	0.000	0.000
11	A	114	SER	0	0.038	0.007	15.558	0.025	0.025	0.000	0.000	0.000	0.000
12	A	115	ASP	-1	-0.763	-0.868	17.151	-0.283	-0.283	0.000	0.000	0.000	0.000
13	A	116	LYS	1	0.840	0.923	18.880	0.396	0.396	0.000	0.000	0.000	0.000
14	A	117	LEU	0	0.050	0.028	17.112	0.034	0.034	0.000	0.000	0.000	0.000
15	A	118	LYS	1	0.840	0.923	21.071	0.324	0.324	0.000	0.000	0.000	0.000
16	A	119	SER	0	-0.078	-0.049	23.280	0.036	0.036	0.000	0.000	0.000	0.000
17	A	120	GLU	-1	-0.816	-0.900	22.198	-0.290	-0.290	0.000	0.000	0.000	0.000
18	A	121	GLY	0	0.042	0.019	25.041	0.016	0.016	0.000	0.000	0.000	0.000
19	A	122	ASN	0	-0.011	-0.010	26.621	0.009	0.009	0.000	0.000	0.000	0.000
20	A	123	ALA	0	-0.003	0.006	28.916	0.017	0.017	0.000	0.000	0.000	0.000
21	A	124	ALA	0	0.008	0.009	29.217	0.014	0.014	0.000	0.000	0.000	0.000
22	A	125	MET	0	-0.006	0.007	30.593	0.011	0.011	0.000	0.000	0.000	0.000
23	A	126	ALA	0	-0.045	-0.008	32.879	0.011	0.011	0.000	0.000	0.000	0.000
24	A	127	ARG	1	0.821	0.897	30.657	0.173	0.173	0.000	0.000	0.000	0.000
25	A	128	LYS	1	0.940	0.970	35.609	0.128	0.128	0.000	0.000	0.000	0.000
26	A	129	GLU	-1	-0.773	-0.844	32.427	-0.168	-0.168	0.000	0.000	0.000	0.000
27	A	130	TYR	0	0.060	0.005	31.725	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	131	SER	0	0.056	0.029	30.157	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	132	LYS	1	0.875	0.922	28.156	0.161	0.161	0.000	0.000	0.000	0.000
30	A	133	ALA	0	0.009	0.010	26.828	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	134	ILE	0	0.012	0.005	26.333	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	135	ASP	-1	-0.880	-0.908	23.392	-0.380	-0.380	0.000	0.000	0.000	0.000
33	A	136	LEU	0	0.027	0.009	22.464	-0.038	-0.038	0.000	0.000	0.000	0.000
34	A	137	TYR	0	-0.035	-0.048	21.567	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	138	THR	0	-0.001	-0.012	20.686	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	139	GLN	0	-0.043	-0.019	18.143	-0.085	-0.085	0.000	0.000	0.000	0.000
37	A	140	ALA	0	0.001	0.016	16.826	-0.092	-0.092	0.000	0.000	0.000	0.000
38	A	141	LEU	0	-0.038	-0.029	17.085	-0.064	-0.064	0.000	0.000	0.000	0.000
39	A	142	SER	0	-0.066	-0.024	15.187	-0.076	-0.076	0.000	0.000	0.000	0.000
40	A	143	ILE	0	-0.019	-0.008	11.830	-0.184	-0.184	0.000	0.000	0.000	0.000
41	A	144	ALA	0	-0.051	-0.016	12.882	-0.120	-0.120	0.000	0.000	0.000	0.000
42	A	145	PRO	0	0.021	-0.005	14.075	0.108	0.108	0.000	0.000	0.000	0.000
43	A	146	ALA	0	0.007	-0.001	17.090	0.025	0.025	0.000	0.000	0.000	0.000
44	A	147	ASN	0	0.079	0.051	19.198	0.068	0.068	0.000	0.000	0.000	0.000
45	A	148	PRO	0	0.109	0.054	20.969	0.012	0.012	0.000	0.000	0.000	0.000
46	A	149	ILE	0	-0.015	-0.002	23.880	0.025	0.025	0.000	0.000	0.000	0.000
47	A	150	TYR	0	-0.010	-0.035	18.155	0.005	0.005	0.000	0.000	0.000	0.000
48	A	151	LEU	0	0.016	0.026	23.204	0.009	0.009	0.000	0.000	0.000	0.000
49	A	152	SER	0	0.004	-0.006	25.450	0.027	0.027	0.000	0.000	0.000	0.000
50	A	153	ASN	0	-0.075	-0.041	26.648	0.030	0.030	0.000	0.000	0.000	0.000
51	A	154	ARG	1	0.786	0.852	23.366	0.359	0.359	0.000	0.000	0.000	0.000
52	A	155	ALA	0	0.043	0.027	27.817	0.013	0.013	0.000	0.000	0.000	0.000
53	A	156	ALA	0	-0.040	-0.020	30.790	0.015	0.015	0.000	0.000	0.000	0.000
54	A	157	ALA	0	0.019	-0.005	30.041	0.013	0.013	0.000	0.000	0.000	0.000
55	A	158	TYR	0	-0.011	0.004	27.164	0.012	0.012	0.000	0.000	0.000	0.000
56	A	159	SER	0	0.054	0.026	32.927	0.007	0.007	0.000	0.000	0.000	0.000
57	A	160	ALA	0	-0.088	-0.026	35.484	0.010	0.010	0.000	0.000	0.000	0.000
58	A	161	SER	0	-0.090	-0.058	34.166	0.005	0.005	0.000	0.000	0.000	0.000
59	A	162	GLY	0	0.023	0.018	36.830	0.003	0.003	0.000	0.000	0.000	0.000
60	A	163	GLN	0	-0.054	-0.030	32.634	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	164	HIS	0	0.078	0.018	34.967	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	165	GLU	-1	-0.857	-0.929	35.401	-0.155	-0.155	0.000	0.000	0.000	0.000
63	A	166	LYS	1	0.861	0.931	28.887	0.228	0.228	0.000	0.000	0.000	0.000
64	A	167	ALA	0	-0.024	-0.013	30.964	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	168	ALA	0	0.017	0.000	32.143	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	169	GLU	-1	-0.827	-0.898	29.356	-0.230	-0.230	0.000	0.000	0.000	0.000
67	A	170	ASP	-1	-0.767	-0.856	26.588	-0.317	-0.317	0.000	0.000	0.000	0.000
68	A	171	ALA	0	-0.046	-0.033	28.110	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	172	GLU	-1	-0.801	-0.893	30.411	-0.171	-0.171	0.000	0.000	0.000	0.000
70	A	173	LEU	0	0.014	0.024	23.035	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	174	ALA	0	-0.033	-0.026	26.143	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	175	THR	0	-0.083	-0.046	27.186	0.007	0.007	0.000	0.000	0.000	0.000
73	A	176	VAL	0	-0.023	-0.011	26.496	0.010	0.010	0.000	0.000	0.000	0.000
74	A	177	VAL	0	-0.069	-0.028	22.417	0.002	0.002	0.000	0.000	0.000	0.000
75	A	178	ASP	-1	-0.857	-0.948	25.292	-0.204	-0.204	0.000	0.000	0.000	0.000
76	A	179	PRO	0	0.009	0.015	27.366	0.009	0.009	0.000	0.000	0.000	0.000
77	A	180	LYS	1	0.923	0.969	30.141	0.138	0.138	0.000	0.000	0.000	0.000
78	A	181	TYR	0	0.018	0.016	28.449	0.012	0.012	0.000	0.000	0.000	0.000
79	A	182	SER	0	0.044	0.017	30.913	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	183	LYS	1	0.917	0.953	31.166	0.172	0.172	0.000	0.000	0.000	0.000
81	A	184	ALA	0	0.043	0.029	29.884	0.002	0.002	0.000	0.000	0.000	0.000
82	A	185	TRP	0	0.062	0.025	31.946	0.002	0.002	0.000	0.000	0.000	0.000
83	A	186	SER	0	-0.030	-0.016	35.214	0.008	0.008	0.000	0.000	0.000	0.000
84	A	187	ARG	1	0.804	0.906	31.826	0.188	0.188	0.000	0.000	0.000	0.000
85	A	188	LEU	0	0.031	0.025	34.002	0.003	0.003	0.000	0.000	0.000	0.000
86	A	189	GLY	0	0.015	0.006	35.746	0.005	0.005	0.000	0.000	0.000	0.000
87	A	190	LEU	0	-0.047	-0.022	38.444	0.005	0.005	0.000	0.000	0.000	0.000
88	A	191	ALA	0	0.041	0.024	36.130	0.004	0.004	0.000	0.000	0.000	0.000
89	A	192	ARG	1	0.844	0.907	36.362	0.144	0.144	0.000	0.000	0.000	0.000
90	A	193	PHE	0	-0.057	-0.020	40.286	0.007	0.007	0.000	0.000	0.000	0.000
91	A	194	ASP	-1	-0.914	-0.965	40.889	-0.116	-0.116	0.000	0.000	0.000	0.000
92	A	195	MET	0	-0.083	-0.030	37.631	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	196	ALA	0	-0.025	-0.008	42.683	0.003	0.003	0.000	0.000	0.000	0.000
94	A	197	ASP	-1	-0.798	-0.893	41.440	-0.110	-0.110	0.000	0.000	0.000	0.000
95	A	198	TYR	0	0.025	-0.007	43.709	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	199	LYS	1	0.890	0.925	45.003	0.092	0.092	0.000	0.000	0.000	0.000
97	A	200	GLY	0	0.068	0.030	41.688	0.000	0.000	0.000	0.000	0.000	0.000
98	A	201	ALA	0	-0.020	-0.013	41.039	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	202	LYS	1	0.835	0.901	42.314	0.084	0.084	0.000	0.000	0.000	0.000
100	A	203	GLU	-1	-0.883	-0.927	41.238	-0.101	-0.101	0.000	0.000	0.000	0.000
101	A	204	ALA	0	0.010	0.013	37.868	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	205	TYR	0	0.036	-0.004	39.003	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	206	GLU	-1	-0.785	-0.875	41.337	-0.085	-0.085	0.000	0.000	0.000	0.000
104	A	207	LYS	1	0.853	0.921	37.294	0.109	0.109	0.000	0.000	0.000	0.000
105	A	208	GLY	0	0.017	-0.008	37.017	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	209	ILE	0	-0.056	-0.038	38.071	0.000	0.000	0.000	0.000	0.000	0.000
107	A	210	GLU	-1	-0.870	-0.919	39.481	-0.099	-0.099	0.000	0.000	0.000	0.000
108	A	211	ALA	0	-0.057	-0.023	34.675	0.002	0.002	0.000	0.000	0.000	0.000
109	A	212	GLU	-1	-0.917	-0.971	36.230	-0.103	-0.103	0.000	0.000	0.000	0.000
110	A	213	GLY	0	-0.012	0.011	37.868	0.001	0.001	0.000	0.000	0.000	0.000
111	A	214	ASN	0	-0.050	-0.028	39.918	0.009	0.009	0.000	0.000	0.000	0.000
112	A	215	GLY	0	0.006	0.014	42.719	0.003	0.003	0.000	0.000	0.000	0.000
113	A	216	GLY	0	0.007	-0.007	41.421	0.000	0.000	0.000	0.000	0.000	0.000
114	A	217	SER	0	0.046	-0.018	39.630	0.003	0.003	0.000	0.000	0.000	0.000
115	A	218	ASP	-1	-0.850	-0.929	41.755	-0.084	-0.084	0.000	0.000	0.000	0.000
116	A	219	ALA	0	-0.018	-0.012	40.788	0.002	0.002	0.000	0.000	0.000	0.000
117	A	220	MET	0	0.004	0.053	37.189	0.003	0.003	0.000	0.000	0.000	0.000
118	A	221	LYS	1	0.848	0.933	42.465	0.089	0.089	0.000	0.000	0.000	0.000
119	A	222	ARG	1	0.882	0.912	46.036	0.079	0.079	0.000	0.000	0.000	0.000
120	A	223	GLY	0	0.058	0.051	44.224	0.002	0.002	0.000	0.000	0.000	0.000
121	A	224	LEU	0	-0.022	-0.001	45.191	0.002	0.002	0.000	0.000	0.000	0.000
122	A	225	GLU	-1	-0.808	-0.853	46.549	-0.070	-0.070	0.000	0.000	0.000	0.000
123	A	226	THR	0	-0.027	-0.035	48.220	0.004	0.004	0.000	0.000	0.000	0.000
124	A	227	THR	0	-0.004	-0.020	45.810	0.000	0.000	0.000	0.000	0.000	0.000
125	A	228	LYS	1	0.832	0.915	48.472	0.081	0.081	0.000	0.000	0.000	0.000
126	A	229	ARG	1	0.867	0.926	51.076	0.071	0.071	0.000	0.000	0.000	0.000
127	A	230	LYS	1	0.861	0.912	50.342	0.077	0.077	0.000	0.000	0.000	0.000
128	A	231	ILE	0	-0.038	-0.017	48.341	0.001	0.001	0.000	0.000	0.000	0.000
129	A	232	GLU	-1	-0.842	-0.922	52.750	-0.057	-0.057	0.000	0.000	0.000	0.000
130	A	233	GLU	-1	-0.849	-0.900	55.700	-0.067	-0.067	0.000	0.000	0.000	0.000
131	A	234	ALA	0	-0.008	-0.007	54.670	0.002	0.002	0.000	0.000	0.000	0.000
132	A	235	ASN	0	-0.084	-0.045	55.056	0.001	0.001	0.000	0.000	0.000	0.000
133	A	236	ARG	1	0.810	0.898	58.080	0.054	0.054	0.000	0.000	0.000	0.000
134	A	237	GLY	0	0.021	0.035	60.210	0.002	0.002	0.000	0.000	0.000	0.000
135	A	238	ALA	0	-0.051	-0.036	58.549	0.000	0.000	0.000	0.000	0.000	0.000
136	A	239	GLU	-1	-0.935	-0.967	60.565	-0.051	-0.051	0.000	0.000	0.000	0.000
137	A	240	PRO	0	-0.055	-0.017	64.115	0.001	0.001	0.000	0.000	0.000	0.000
138	A	241	PRO	0	0.005	-0.004	67.386	0.000	0.000	0.000	0.000	0.000	0.000
139	A	242	ALA	0	-0.025	-0.007	69.804	0.000	0.000	0.000	0.000	0.000	0.000
140	A	243	ASP	-1	-0.938	-0.966	72.920	-0.037	-0.037	0.000	0.000	0.000	0.000
141	A	244	ASP	-1	-0.954	-0.971	76.357	-0.035	-0.035	0.000	0.000	0.000	0.000
142	A	245	VAL	0	-0.075	-0.046	78.767	0.000	0.000	0.000	0.000	0.000	0.000
143	A	246	ASP	-1	-0.895	-0.956	81.306	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	247	ASP	-1	-0.959	-0.970	84.699	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	248	ALA	0	-0.020	0.004	87.527	0.001	0.001	0.000	0.000	0.000	0.000
146	A	249	ALA	0	-0.008	-0.007	89.983	0.000	0.000	0.000	0.000	0.000	0.000
147	A	250	GLY	0	0.043	0.017	91.796	0.000	0.000	0.000	0.000	0.000	0.000
148	A	251	ALA	0	-0.044	-0.029	92.861	0.000	0.000	0.000	0.000	0.000	0.000
149	A	252	SER	0	-0.038	-0.026	91.838	0.000	0.000	0.000	0.000	0.000	0.000
150	A	253	ARG	1	0.964	0.983	87.593	0.027	0.027	0.000	0.000	0.000	0.000
151	A	254	GLY	0	-0.028	0.000	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)