FMO DATABASE

FMODB ID: N9YKQ

Calculation Name: 3FP9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FP9

Chain ID: A

ChEMBL ID:

UniProt ID: P9WQN4

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	150
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1244683.20748
FMO2-HF: Nuclear repulsion	1188125.281175
FMO2-HF: Total energy	-56557.926305
FMO2-MP2: Total energy	-56724.971974

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:98:PRO)

Summations of interaction energy for fragment #1(A:98:PRO)

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.
-13.744	-7.775	3.203	-4.33	-4.842	-0.033

Interaction energy analysis for fragmet #1(A:98:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.011

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	100	GLY	0	0.004	0.002	3.817	-0.585	1.690	-0.020	-1.178	-1.077	0.007
4	A	101	TYR	0	0.014	0.001	6.262	0.025	0.025	0.000	0.000	0.000	0.000
5	A	102	GLY	0	0.005	-0.001	9.990	-0.081	-0.081	0.000	0.000	0.000	0.000
6	A	103	VAL	0	0.014	0.035	13.247	0.049	0.049	0.000	0.000	0.000	0.000
7	A	104	LEU	0	0.005	0.003	16.908	-0.047	-0.047	0.000	0.000	0.000	0.000
8	A	105	LEU	0	-0.051	-0.034	19.035	0.033	0.033	0.000	0.000	0.000	0.000
9	A	106	ALA	0	-0.016	-0.018	21.943	0.029	0.029	0.000	0.000	0.000	0.000
10	A	107	THR	0	0.027	0.014	22.376	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	108	HIS	0	-0.050	-0.017	23.332	0.026	0.026	0.000	0.000	0.000	0.000
12	A	109	ASP	-1	-0.947	-0.965	25.074	-0.172	-0.172	0.000	0.000	0.000	0.000
13	A	110	ASP	-1	-0.808	-0.890	24.684	-0.264	-0.264	0.000	0.000	0.000	0.000
14	A	111	ASP	-1	-0.922	-0.953	20.773	-0.279	-0.279	0.000	0.000	0.000	0.000
15	A	112	THR	0	-0.098	-0.061	19.976	-0.057	-0.057	0.000	0.000	0.000	0.000
16	A	113	VAL	0	0.022	0.003	17.747	0.043	0.043	0.000	0.000	0.000	0.000
17	A	114	ASP	-1	-0.931	-0.971	19.283	-0.325	-0.325	0.000	0.000	0.000	0.000
18	A	115	VAL	0	0.023	0.007	14.110	0.027	0.027	0.000	0.000	0.000	0.000
19	A	116	PHE	0	-0.011	0.000	16.999	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	117	THR	0	0.029	-0.008	11.052	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	118	SER	0	-0.009	-0.006	10.433	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	119	GLY	0	-0.015	-0.004	12.600	0.015	0.015	0.000	0.000	0.000	0.000
23	A	120	ARG	1	0.936	0.963	15.730	0.521	0.521	0.000	0.000	0.000	0.000
24	A	121	LYS	1	0.992	1.007	16.734	0.199	0.199	0.000	0.000	0.000	0.000
25	A	122	MET	0	-0.086	-0.034	12.746	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	123	ARG	1	0.917	0.967	17.834	0.302	0.302	0.000	0.000	0.000	0.000
27	A	124	LEU	0	-0.056	-0.028	12.946	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	125	THR	0	0.051	0.029	15.515	0.067	0.067	0.000	0.000	0.000	0.000
29	A	126	CYS	0	0.000	0.002	15.340	-0.091	-0.091	0.000	0.000	0.000	0.000
30	A	127	SER	0	-0.002	0.009	13.482	0.035	0.035	0.000	0.000	0.000	0.000
31	A	128	PRO	0	0.062	0.015	15.550	0.037	0.037	0.000	0.000	0.000	0.000
32	A	129	ASN	0	-0.070	-0.036	13.964	0.069	0.069	0.000	0.000	0.000	0.000
33	A	130	ILE	0	-0.072	-0.025	15.038	0.037	0.037	0.000	0.000	0.000	0.000
34	A	131	ASP	-1	-0.816	-0.905	18.442	-0.079	-0.079	0.000	0.000	0.000	0.000
35	A	132	ALA	0	0.029	0.001	22.100	0.005	0.005	0.000	0.000	0.000	0.000
36	A	133	ALA	0	-0.040	-0.009	23.587	0.003	0.003	0.000	0.000	0.000	0.000
37	A	134	SER	0	-0.064	-0.032	22.624	0.011	0.011	0.000	0.000	0.000	0.000
38	A	135	LEU	0	-0.072	-0.025	19.136	0.005	0.005	0.000	0.000	0.000	0.000
39	A	136	LYS	1	0.940	0.966	22.099	0.040	0.040	0.000	0.000	0.000	0.000
40	A	137	LYS	1	0.959	0.979	22.341	0.109	0.109	0.000	0.000	0.000	0.000
41	A	138	GLY	0	0.054	0.011	21.951	0.022	0.022	0.000	0.000	0.000	0.000
42	A	139	GLN	0	-0.010	-0.014	18.056	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	140	THR	0	-0.028	-0.007	13.145	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	141	VAL	0	0.005	0.001	13.402	0.028	0.028	0.000	0.000	0.000	0.000
45	A	142	ARG	1	0.872	0.923	6.475	0.051	0.051	0.000	0.000	0.000	0.000
46	A	143	LEU	0	-0.030	-0.020	8.282	0.035	0.035	0.000	0.000	0.000	0.000
47	A	144	ASN	0	0.027	0.003	5.774	-0.597	-0.597	0.000	0.000	0.000	0.000
48	A	145	GLU	-1	-0.852	-0.955	2.529	-14.390	-10.696	3.223	-3.152	-3.765	-0.040
49	A	146	ALA	0	-0.078	-0.027	5.860	0.632	0.632	0.000	0.000	0.000	0.000
50	A	147	LEU	0	-0.029	-0.020	8.620	0.382	0.382	0.000	0.000	0.000	0.000
51	A	148	THR	0	-0.024	0.000	10.453	0.287	0.287	0.000	0.000	0.000	0.000
52	A	149	VAL	0	0.043	0.007	10.626	-0.197	-0.197	0.000	0.000	0.000	0.000
53	A	150	VAL	0	-0.060	-0.047	8.262	0.063	0.063	0.000	0.000	0.000	0.000
54	A	151	GLU	-1	-0.874	-0.938	11.524	0.312	0.312	0.000	0.000	0.000	0.000
55	A	152	ALA	0	0.011	0.006	13.252	-0.064	-0.064	0.000	0.000	0.000	0.000
56	A	153	GLY	0	0.013	0.023	15.225	0.046	0.046	0.000	0.000	0.000	0.000
57	A	154	THR	0	0.003	0.025	16.062	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	155	PHE	0	0.019	-0.012	18.483	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	156	GLH	0	-0.073	-0.067	17.411	0.034	0.034	0.000	0.000	0.000	0.000
60	A	157	ALA	0	0.072	0.035	19.173	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	158	VAL	0	-0.020	-0.004	18.707	0.010	0.010	0.000	0.000	0.000	0.000
62	A	159	GLY	0	-0.011	-0.015	20.775	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	160	GLU	-1	-0.934	-0.957	22.427	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	161	ILE	0	0.008	0.011	25.636	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	162	SER	0	-0.032	-0.018	28.938	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	163	THR	0	-0.012	0.002	31.557	0.005	0.005	0.000	0.000	0.000	0.000
67	A	164	LEU	0	-0.042	-0.015	34.551	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	165	ARG	1	0.897	0.950	35.875	0.027	0.027	0.000	0.000	0.000	0.000
69	A	166	GLU	-1	-0.880	-0.949	37.823	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	167	ILE	0	0.017	0.013	35.663	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	168	LEU	0	-0.035	-0.019	35.306	0.000	0.000	0.000	0.000	0.000	0.000
72	A	169	ALA	0	0.019	-0.009	38.164	0.000	0.000	0.000	0.000	0.000	0.000
73	A	170	ASP	-1	-0.841	-0.909	34.731	-0.069	-0.069	0.000	0.000	0.000	0.000
74	A	171	GLY	0	0.028	0.022	36.825	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	172	HIS	0	-0.026	-0.016	31.162	0.000	0.000	0.000	0.000	0.000	0.000
76	A	173	ARG	1	0.845	0.919	30.949	0.075	0.075	0.000	0.000	0.000	0.000
77	A	174	ALA	0	0.022	0.014	32.070	0.006	0.006	0.000	0.000	0.000	0.000
78	A	175	LEU	0	-0.018	-0.003	32.831	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	176	VAL	0	0.000	-0.011	30.423	0.006	0.006	0.000	0.000	0.000	0.000
80	A	177	VAL	0	0.031	0.013	33.977	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	178	GLY	0	0.027	0.009	32.309	0.005	0.005	0.000	0.000	0.000	0.000
82	A	179	HIS	0	0.006	-0.009	29.675	0.003	0.003	0.000	0.000	0.000	0.000
83	A	180	ALA	0	-0.090	-0.043	34.092	0.003	0.003	0.000	0.000	0.000	0.000
84	A	181	ASP	-1	-0.913	-0.958	36.075	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	182	GLU	-1	-0.923	-0.939	31.495	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	183	GLU	-1	-0.921	-0.957	34.193	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	184	ARG	1	0.876	0.931	26.741	0.067	0.067	0.000	0.000	0.000	0.000
88	A	185	VAL	0	-0.014	-0.007	31.488	0.005	0.005	0.000	0.000	0.000	0.000
89	A	186	VAL	0	-0.055	-0.013	27.418	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	187	TRP	0	-0.027	-0.026	25.484	0.006	0.006	0.000	0.000	0.000	0.000
91	A	188	LEU	0	-0.002	-0.010	27.662	0.005	0.005	0.000	0.000	0.000	0.000
92	A	189	ALA	0	0.018	0.001	24.900	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	190	ASP	-1	-0.809	-0.909	26.280	-0.068	-0.068	0.000	0.000	0.000	0.000
94	A	191	PRO	0	-0.053	-0.030	25.807	0.005	0.005	0.000	0.000	0.000	0.000
95	A	192	LEU	0	-0.045	-0.009	28.384	0.007	0.007	0.000	0.000	0.000	0.000
96	A	193	ILE	0	-0.031	-0.027	30.895	0.002	0.002	0.000	0.000	0.000	0.000
97	A	194	ALA	0	-0.024	0.011	31.942	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	195	GLU	-1	-0.938	-0.990	33.574	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	196	ASP	-1	-0.979	-0.982	35.150	0.004	0.004	0.000	0.000	0.000	0.000
100	A	197	LEU	0	-0.059	-0.008	33.307	0.007	0.007	0.000	0.000	0.000	0.000
101	A	198	PRO	0	-0.019	0.000	37.210	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	199	ASP	-1	-0.855	-0.945	39.666	0.002	0.002	0.000	0.000	0.000	0.000
103	A	200	GLY	0	-0.036	-0.031	41.081	0.000	0.000	0.000	0.000	0.000	0.000
104	A	201	LEU	0	-0.055	-0.015	41.853	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	202	PRO	0	0.001	-0.005	44.273	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	203	GLU	-1	-0.829	-0.922	45.285	0.023	0.023	0.000	0.000	0.000	0.000
107	A	204	ALA	0	-0.034	-0.004	47.002	0.002	0.002	0.000	0.000	0.000	0.000
108	A	205	LEU	0	-0.062	-0.047	45.630	0.001	0.001	0.000	0.000	0.000	0.000
109	A	206	ASN	0	-0.069	-0.026	45.336	0.002	0.002	0.000	0.000	0.000	0.000
110	A	207	ASP	-1	-0.821	-0.903	39.694	0.051	0.051	0.000	0.000	0.000	0.000
111	A	208	ASP	-1	-0.803	-0.880	39.171	0.022	0.022	0.000	0.000	0.000	0.000
112	A	209	THR	0	-0.013	-0.029	35.058	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	210	ARG	1	0.904	0.964	34.249	-0.047	-0.047	0.000	0.000	0.000	0.000
114	A	211	PRO	0	0.002	-0.004	32.108	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	212	ARG	1	0.691	0.802	34.475	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	213	LYS	1	0.957	0.997	35.757	0.002	0.002	0.000	0.000	0.000	0.000
117	A	214	LEU	0	0.018	0.000	32.613	0.003	0.003	0.000	0.000	0.000	0.000
118	A	215	ARG	1	0.902	0.946	37.081	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	216	PRO	0	0.005	0.003	38.830	0.001	0.001	0.000	0.000	0.000	0.000
120	A	217	GLY	0	-0.001	-0.002	39.124	0.002	0.002	0.000	0.000	0.000	0.000
121	A	218	ASP	-1	-0.762	-0.852	35.332	0.013	0.013	0.000	0.000	0.000	0.000
122	A	219	SER	0	-0.022	-0.006	32.528	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	220	LEU	0	0.014	-0.012	29.790	0.003	0.003	0.000	0.000	0.000	0.000
124	A	221	LEU	0	0.033	0.028	22.887	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	222	VAL	0	-0.025	-0.022	25.421	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	223	ASP	-1	-0.783	-0.847	18.923	-0.086	-0.086	0.000	0.000	0.000	0.000
127	A	224	THR	0	0.006	-0.014	22.573	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	225	LYS	1	0.854	0.928	19.637	0.106	0.106	0.000	0.000	0.000	0.000
129	A	226	ALA	0	0.002	-0.006	19.016	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	227	GLY	0	-0.015	0.003	20.870	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	228	TYR	0	-0.043	-0.017	22.604	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	229	ALA	0	0.034	0.035	24.743	0.009	0.009	0.000	0.000	0.000	0.000
133	A	230	PHE	0	-0.035	-0.051	20.609	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	231	GLU	-1	-0.922	-0.957	25.274	0.073	0.073	0.000	0.000	0.000	0.000
135	A	232	ARG	1	0.848	0.937	27.590	-0.032	-0.032	0.000	0.000	0.000	0.000
136	A	233	ILE	0	-0.022	-0.004	27.272	0.007	0.007	0.000	0.000	0.000	0.000
137	A	234	PRO	0	-0.009	-0.011	31.339	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	235	LYS	1	0.920	0.952	34.193	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	236	ALA	0	0.008	0.021	36.559	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	237	GLU	-1	-0.876	-0.934	39.114	0.028	0.028	0.000	0.000	0.000	0.000
141	A	238	VAL	0	-0.007	-0.017	40.979	0.003	0.003	0.000	0.000	0.000	0.000
142	A	239	GLU	-1	-0.898	-0.955	42.732	0.034	0.034	0.000	0.000	0.000	0.000
143	A	240	ASP	-1	-0.877	-0.944	42.652	0.046	0.046	0.000	0.000	0.000	0.000
144	A	241	LEU	0	-0.045	-0.015	37.829	0.004	0.004	0.000	0.000	0.000	0.000
145	A	242	VAL	0	0.003	0.002	41.280	0.002	0.002	0.000	0.000	0.000	0.000
146	A	243	LEU	0	-0.042	-0.034	43.971	0.001	0.001	0.000	0.000	0.000	0.000
147	A	244	GLU	-1	-1.005	-0.999	38.701	0.078	0.078	0.000	0.000	0.000	0.000
148	A	245	GLU	-1	-1.010	-0.992	41.152	0.059	0.059	0.000	0.000	0.000	0.000
149	A	246	LEU	0	-0.075	-0.041	42.310	0.000	0.000	0.000	0.000	0.000	0.000
150	A	247	VAL	0	-0.102	-0.033	45.616	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:98:PRO)