FMO DATABASE

FMODB ID: K2343

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	OptAll
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	-1187689.013409
FMO2-HF: Nuclear repulsion	1131057.626809
FMO2-HF: Total energy	-56631.3866
FMO2-MP2: Total energy	-56796.05181

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.
1.165	2.35	-0.004	-0.692	-0.49	0.003

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 : 0.055 / q_NPA : 0.029

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	0.891	0.914	3.865	1.665	2.850	-0.004	-0.692	-0.490	0.003
4	A	107	SER	0	0.024	0.003	6.653	0.266	0.266	0.000	0.000	0.000	0.000
5	A	108	MET	0	-0.033	0.010	9.403	0.082	0.082	0.000	0.000	0.000	0.000
6	A	109	ALA	0	0.042	0.025	11.875	0.183	0.183	0.000	0.000	0.000	0.000
7	A	110	PRO	0	-0.015	-0.021	13.489	-0.085	-0.085	0.000	0.000	0.000	0.000
8	A	111	THR	0	0.050	0.031	11.600	0.028	0.028	0.000	0.000	0.000	0.000
9	A	112	PRO	0	0.032	-0.003	14.741	0.030	0.030	0.000	0.000	0.000	0.000
10	A	113	GLU	-1	-0.931	-0.950	12.747	-0.640	-0.640	0.000	0.000	0.000	0.000
11	A	114	SER	0	0.051	0.012	15.633	0.018	0.018	0.000	0.000	0.000	0.000
12	A	115	ASP	-1	-0.773	-0.864	17.248	-0.265	-0.265	0.000	0.000	0.000	0.000
13	A	116	LYS	1	0.844	0.924	18.620	0.358	0.358	0.000	0.000	0.000	0.000
14	A	117	LEU	0	0.035	0.024	17.055	0.029	0.029	0.000	0.000	0.000	0.000
15	A	118	LYS	1	0.820	0.900	21.038	0.301	0.301	0.000	0.000	0.000	0.000
16	A	119	SER	0	-0.069	-0.043	23.404	0.033	0.033	0.000	0.000	0.000	0.000
17	A	120	GLU	-1	-0.807	-0.898	21.913	-0.262	-0.262	0.000	0.000	0.000	0.000
18	A	121	GLY	0	0.050	0.024	24.942	0.016	0.016	0.000	0.000	0.000	0.000
19	A	122	ASN	0	0.008	0.008	26.561	0.009	0.009	0.000	0.000	0.000	0.000
20	A	123	ALA	0	0.002	0.009	28.856	0.016	0.016	0.000	0.000	0.000	0.000
21	A	124	ALA	0	-0.003	0.002	29.008	0.013	0.013	0.000	0.000	0.000	0.000
22	A	125	MET	0	-0.024	0.004	30.310	0.009	0.009	0.000	0.000	0.000	0.000
23	A	126	ALA	0	-0.037	-0.011	32.640	0.011	0.011	0.000	0.000	0.000	0.000
24	A	127	ARG	1	0.830	0.884	30.212	0.156	0.156	0.000	0.000	0.000	0.000
25	A	128	LYS	1	0.924	0.970	35.221	0.122	0.122	0.000	0.000	0.000	0.000
26	A	129	GLU	-1	-0.763	-0.834	32.026	-0.153	-0.153	0.000	0.000	0.000	0.000
27	A	130	TYR	0	0.038	-0.002	31.437	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	131	SER	0	0.055	0.023	29.862	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	132	LYS	1	0.873	0.923	27.743	0.145	0.145	0.000	0.000	0.000	0.000
30	A	133	ALA	0	0.001	0.006	26.497	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	134	ILE	0	0.012	0.009	26.118	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	135	ASP	-1	-0.869	-0.892	22.949	-0.360	-0.360	0.000	0.000	0.000	0.000
33	A	136	LEU	0	0.024	0.008	22.120	-0.038	-0.038	0.000	0.000	0.000	0.000
34	A	137	TYR	0	-0.017	-0.043	21.297	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	138	THR	0	0.005	-0.008	20.387	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	139	GLN	0	-0.052	-0.028	17.835	-0.085	-0.085	0.000	0.000	0.000	0.000
37	A	140	ALA	0	-0.004	0.010	16.619	-0.091	-0.091	0.000	0.000	0.000	0.000
38	A	141	LEU	0	-0.034	-0.025	16.899	-0.066	-0.066	0.000	0.000	0.000	0.000
39	A	142	SER	0	-0.050	-0.025	15.047	-0.083	-0.083	0.000	0.000	0.000	0.000
40	A	143	ILE	0	-0.019	0.000	11.694	-0.189	-0.189	0.000	0.000	0.000	0.000
41	A	144	ALA	0	-0.052	-0.019	12.724	-0.130	-0.130	0.000	0.000	0.000	0.000
42	A	145	PRO	0	0.020	-0.008	14.212	0.108	0.108	0.000	0.000	0.000	0.000
43	A	146	ALA	0	0.024	0.008	17.153	0.026	0.026	0.000	0.000	0.000	0.000
44	A	147	ASN	0	0.067	0.046	19.351	0.072	0.072	0.000	0.000	0.000	0.000
45	A	148	PRO	0	0.100	0.049	21.133	0.015	0.015	0.000	0.000	0.000	0.000
46	A	149	ILE	0	-0.031	-0.007	23.919	0.028	0.028	0.000	0.000	0.000	0.000
47	A	150	TYR	0	-0.020	-0.036	18.183	0.006	0.006	0.000	0.000	0.000	0.000
48	A	151	LEU	0	0.023	0.035	23.380	0.013	0.013	0.000	0.000	0.000	0.000
49	A	152	SER	0	-0.001	-0.010	25.484	0.028	0.028	0.000	0.000	0.000	0.000
50	A	153	ASN	0	-0.051	-0.017	26.875	0.031	0.031	0.000	0.000	0.000	0.000
51	A	154	ARG	1	0.792	0.860	23.469	0.350	0.350	0.000	0.000	0.000	0.000
52	A	155	ALA	0	0.048	0.026	27.598	0.014	0.014	0.000	0.000	0.000	0.000
53	A	156	ALA	0	-0.043	-0.018	30.608	0.015	0.015	0.000	0.000	0.000	0.000
54	A	157	ALA	0	0.026	-0.006	29.716	0.013	0.013	0.000	0.000	0.000	0.000
55	A	158	TYR	0	-0.005	0.004	27.638	0.004	0.004	0.000	0.000	0.000	0.000
56	A	159	SER	0	0.040	0.009	32.699	0.007	0.007	0.000	0.000	0.000	0.000
57	A	160	ALA	0	-0.090	-0.031	35.086	0.010	0.010	0.000	0.000	0.000	0.000
58	A	161	SER	0	-0.082	-0.055	34.048	0.005	0.005	0.000	0.000	0.000	0.000
59	A	162	GLY	0	0.035	0.020	36.739	0.002	0.002	0.000	0.000	0.000	0.000
60	A	163	GLN	0	-0.042	-0.022	32.393	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	164	HIS	0	0.067	0.018	34.510	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	165	GLU	-1	-0.861	-0.927	35.203	-0.156	-0.156	0.000	0.000	0.000	0.000
63	A	166	LYS	1	0.811	0.886	28.554	0.224	0.224	0.000	0.000	0.000	0.000
64	A	167	ALA	0	-0.036	-0.017	30.615	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	168	ALA	0	0.021	0.007	32.145	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	169	GLU	-1	-0.771	-0.861	29.328	-0.233	-0.233	0.000	0.000	0.000	0.000
67	A	170	ASP	-1	-0.758	-0.851	26.563	-0.316	-0.316	0.000	0.000	0.000	0.000
68	A	171	ALA	0	-0.032	-0.023	28.061	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	172	GLU	-1	-0.794	-0.889	30.645	-0.174	-0.174	0.000	0.000	0.000	0.000
70	A	173	LEU	0	0.014	0.019	23.184	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	174	ALA	0	-0.038	-0.028	26.173	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	175	THR	0	-0.073	-0.045	27.220	0.005	0.005	0.000	0.000	0.000	0.000
73	A	176	VAL	0	-0.027	-0.014	26.371	0.010	0.010	0.000	0.000	0.000	0.000
74	A	177	VAL	0	-0.066	-0.024	22.321	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	178	ASP	-1	-0.836	-0.938	25.219	-0.214	-0.214	0.000	0.000	0.000	0.000
76	A	179	PRO	0	0.009	0.014	27.542	0.010	0.010	0.000	0.000	0.000	0.000
77	A	180	LYS	1	0.942	0.965	30.395	0.148	0.148	0.000	0.000	0.000	0.000
78	A	181	TYR	0	0.027	0.026	28.626	0.014	0.014	0.000	0.000	0.000	0.000
79	A	182	SER	0	0.010	-0.001	30.771	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	183	LYS	1	0.909	0.955	31.044	0.174	0.174	0.000	0.000	0.000	0.000
81	A	184	ALA	0	0.043	0.032	29.911	0.003	0.003	0.000	0.000	0.000	0.000
82	A	185	TRP	0	0.047	0.016	31.961	0.003	0.003	0.000	0.000	0.000	0.000
83	A	186	SER	0	-0.016	-0.010	35.212	0.009	0.009	0.000	0.000	0.000	0.000
84	A	187	ARG	1	0.766	0.880	31.364	0.187	0.187	0.000	0.000	0.000	0.000
85	A	188	LEU	0	0.021	0.021	34.181	0.004	0.004	0.000	0.000	0.000	0.000
86	A	189	GLY	0	0.010	0.006	36.004	0.005	0.005	0.000	0.000	0.000	0.000
87	A	190	LEU	0	-0.035	-0.015	38.203	0.005	0.005	0.000	0.000	0.000	0.000
88	A	191	ALA	0	0.027	0.015	36.064	0.004	0.004	0.000	0.000	0.000	0.000
89	A	192	ARG	1	0.820	0.891	36.441	0.149	0.149	0.000	0.000	0.000	0.000
90	A	193	PHE	0	-0.048	-0.019	40.402	0.007	0.007	0.000	0.000	0.000	0.000
91	A	194	ASP	-1	-0.893	-0.960	41.023	-0.113	-0.113	0.000	0.000	0.000	0.000
92	A	195	MET	0	-0.090	-0.033	37.524	0.000	0.000	0.000	0.000	0.000	0.000
93	A	196	ALA	0	-0.006	0.001	42.720	0.003	0.003	0.000	0.000	0.000	0.000
94	A	197	ASP	-1	-0.781	-0.875	41.645	-0.113	-0.113	0.000	0.000	0.000	0.000
95	A	198	TYR	0	0.017	-0.017	43.797	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	199	LYS	1	0.853	0.911	44.272	0.102	0.102	0.000	0.000	0.000	0.000
97	A	200	GLY	0	0.055	0.014	41.467	0.000	0.000	0.000	0.000	0.000	0.000
98	A	201	ALA	0	-0.010	0.004	40.726	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	202	LYS	1	0.833	0.904	42.115	0.091	0.091	0.000	0.000	0.000	0.000
100	A	203	GLU	-1	-0.845	-0.912	41.603	-0.104	-0.104	0.000	0.000	0.000	0.000
101	A	204	ALA	0	0.005	0.013	37.806	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	205	TYR	0	0.033	0.000	38.906	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	206	GLU	-1	-0.788	-0.878	41.187	-0.091	-0.091	0.000	0.000	0.000	0.000
104	A	207	LYS	1	0.862	0.915	37.287	0.115	0.115	0.000	0.000	0.000	0.000
105	A	208	GLY	0	0.026	0.001	37.063	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	209	ILE	0	-0.026	-0.026	38.128	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	210	GLU	-1	-0.867	-0.916	39.499	-0.106	-0.106	0.000	0.000	0.000	0.000
108	A	211	ALA	0	-0.096	-0.032	34.651	0.001	0.001	0.000	0.000	0.000	0.000
109	A	212	GLU	-1	-0.865	-0.938	35.995	-0.105	-0.105	0.000	0.000	0.000	0.000
110	A	213	GLY	0	-0.011	0.004	37.931	0.002	0.002	0.000	0.000	0.000	0.000
111	A	214	ASN	0	-0.074	-0.037	40.242	0.009	0.009	0.000	0.000	0.000	0.000
112	A	215	GLY	0	0.019	0.013	42.827	0.005	0.005	0.000	0.000	0.000	0.000
113	A	216	GLY	0	-0.038	-0.020	41.566	0.001	0.001	0.000	0.000	0.000	0.000
114	A	217	SER	0	0.041	-0.017	39.698	0.004	0.004	0.000	0.000	0.000	0.000
115	A	218	ASP	-1	-0.830	-0.929	41.793	-0.086	-0.086	0.000	0.000	0.000	0.000
116	A	219	ALA	0	-0.004	0.003	40.816	0.002	0.002	0.000	0.000	0.000	0.000
117	A	220	MET	0	0.002	0.049	37.368	0.003	0.003	0.000	0.000	0.000	0.000
118	A	221	LYS	1	0.812	0.914	42.526	0.088	0.088	0.000	0.000	0.000	0.000
119	A	222	ARG	1	0.883	0.897	46.161	0.078	0.078	0.000	0.000	0.000	0.000
120	A	223	GLY	0	0.066	0.060	44.413	0.002	0.002	0.000	0.000	0.000	0.000
121	A	224	LEU	0	-0.014	0.012	45.069	0.002	0.002	0.000	0.000	0.000	0.000
122	A	225	GLU	-1	-0.801	-0.844	46.495	-0.070	-0.070	0.000	0.000	0.000	0.000
123	A	226	THR	0	-0.026	-0.032	48.415	0.004	0.004	0.000	0.000	0.000	0.000
124	A	227	THR	0	-0.018	-0.025	45.718	0.000	0.000	0.000	0.000	0.000	0.000
125	A	228	LYS	1	0.830	0.904	48.353	0.085	0.085	0.000	0.000	0.000	0.000
126	A	229	ARG	1	0.864	0.922	51.079	0.072	0.072	0.000	0.000	0.000	0.000
127	A	230	LYS	1	0.834	0.899	50.511	0.076	0.076	0.000	0.000	0.000	0.000
128	A	231	ILE	0	-0.045	-0.015	48.383	0.001	0.001	0.000	0.000	0.000	0.000
129	A	232	GLU	-1	-0.820	-0.900	52.665	-0.059	-0.059	0.000	0.000	0.000	0.000
130	A	233	GLU	-1	-0.825	-0.897	55.549	-0.068	-0.068	0.000	0.000	0.000	0.000
131	A	234	ALA	0	-0.007	-0.004	54.531	0.002	0.002	0.000	0.000	0.000	0.000
132	A	235	ASN	0	-0.096	-0.058	55.056	0.000	0.000	0.000	0.000	0.000	0.000
133	A	236	ARG	1	0.802	0.890	58.030	0.056	0.056	0.000	0.000	0.000	0.000
134	A	237	GLY	0	0.035	0.033	60.380	0.002	0.002	0.000	0.000	0.000	0.000
135	A	238	ALA	0	-0.053	-0.032	58.325	0.001	0.001	0.000	0.000	0.000	0.000
136	A	239	GLU	-1	-0.918	-0.954	60.383	-0.052	-0.052	0.000	0.000	0.000	0.000
137	A	240	PRO	0	-0.065	-0.026	63.916	0.000	0.000	0.000	0.000	0.000	0.000
138	A	241	PRO	0	-0.009	-0.012	67.223	0.000	0.000	0.000	0.000	0.000	0.000
139	A	242	ALA	0	-0.022	-0.007	69.734	0.000	0.000	0.000	0.000	0.000	0.000
140	A	243	ASP	-1	-0.945	-0.969	72.995	-0.037	-0.037	0.000	0.000	0.000	0.000
141	A	244	ASP	-1	-0.942	-0.964	76.513	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	245	VAL	0	-0.085	-0.048	78.919	0.000	0.000	0.000	0.000	0.000	0.000
143	A	246	ASP	-1	-0.903	-0.958	81.465	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	247	ASP	-1	-0.936	-0.962	84.735	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	248	ALA	0	-0.023	0.004	87.672	0.001	0.001	0.000	0.000	0.000	0.000
146	A	249	ALA	0	-0.008	-0.006	90.373	0.000	0.000	0.000	0.000	0.000	0.000
147	A	250	GLY	0	0.041	0.017	91.653	0.000	0.000	0.000	0.000	0.000	0.000
148	A	251	ALA	0	-0.026	-0.024	92.683	0.000	0.000	0.000	0.000	0.000	0.000
149	A	252	SER	0	-0.041	-0.027	92.300	0.000	0.000	0.000	0.000	0.000	0.000
150	A	253	ARG	1	0.951	0.979	87.490	0.028	0.028	0.000	0.000	0.000	0.000
151	A	254	GLY	0	-0.034	-0.003	92.597	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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