FMO DATABASE

FMODB ID: 98MY2

Calculation Name: 4FPW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FPW

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KNE9

Base Structure: X-ray

Registration Date: 2023-09-21

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	157
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1542833.332904
FMO2-HF: Nuclear repulsion	1480019.004951
FMO2-HF: Total energy	-62814.327953
FMO2-MP2: Total energy	-62995.157887

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:5:GLN)

Summations of interaction energy for fragment #1(A:5:GLN)

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.
-40.621	-34.333	16.49	-10.176	-12.602	-0.083

Interaction energy analysis for fragmet #1(A:5:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.067 / q_NPA : -0.032

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	7	THR	0	-0.055	-0.028	3.859	0.805	2.662	-0.011	-1.059	-0.787	0.004
4	A	8	GLU	-1	-0.877	-0.913	6.699	2.011	2.011	0.000	0.000	0.000	0.000
5	A	9	ARG	1	0.805	0.874	9.657	-1.544	-1.544	0.000	0.000	0.000	0.000
6	A	10	ALA	0	0.021	0.011	13.189	-0.031	-0.031	0.000	0.000	0.000	0.000
7	A	11	LEU	0	-0.006	-0.008	16.080	-0.067	-0.067	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.014	0.011	19.462	0.028	0.028	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.832	0.897	21.542	-0.415	-0.415	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.782	0.871	21.404	-0.326	-0.326	0.000	0.000	0.000	0.000
11	A	15	THR	0	-0.025	-0.008	26.076	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	16	ILE	0	0.009	0.019	26.009	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	17	PRO	0	0.021	-0.008	29.328	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	18	ALA	0	0.006	0.018	30.569	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	19	GLY	0	-0.019	-0.013	32.071	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.884	-0.947	29.093	0.332	0.332	0.000	0.000	0.000	0.000
17	A	21	ALA	0	0.001	0.015	26.702	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.806	0.895	24.108	-0.413	-0.413	0.000	0.000	0.000	0.000
19	A	23	SER	0	-0.026	-0.046	20.342	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	24	ILE	0	-0.008	0.015	15.538	0.043	0.043	0.000	0.000	0.000	0.000
21	A	25	ILE	0	0.025	0.004	13.966	-0.061	-0.061	0.000	0.000	0.000	0.000
22	A	26	ILE	0	-0.009	-0.001	9.153	0.134	0.134	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.792	0.869	8.705	-1.838	-1.838	0.000	0.000	0.000	0.000
24	A	28	GLN	0	0.061	0.024	3.820	-0.432	-0.123	0.005	-0.089	-0.225	0.000
25	A	29	ARG	1	0.754	0.862	2.315	-0.759	1.730	2.901	-1.486	-3.904	0.012
26	A	30	TYR	0	-0.006	-0.030	1.986	-9.794	-9.549	6.516	-3.176	-3.585	-0.038
27	A	31	ASP	-1	-0.821	-0.889	1.934	-31.159	-29.798	7.080	-4.361	-4.080	-0.061
28	A	32	ALA	0	0.016	-0.004	5.060	0.873	0.900	-0.001	-0.005	-0.021	0.000
29	A	33	PRO	0	0.043	0.031	8.903	0.206	0.206	0.000	0.000	0.000	0.000
30	A	34	VAL	0	0.040	0.006	11.733	0.018	0.018	0.000	0.000	0.000	0.000
31	A	35	ASP	-1	-0.878	-0.943	12.850	-0.528	-0.528	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.947	-0.958	12.438	-1.380	-1.380	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.038	0.020	8.047	0.064	0.064	0.000	0.000	0.000	0.000
34	A	38	TRP	0	0.046	0.021	11.126	0.180	0.180	0.000	0.000	0.000	0.000
35	A	39	SER	0	-0.060	-0.032	14.375	0.102	0.102	0.000	0.000	0.000	0.000
36	A	40	ALA	0	-0.033	-0.022	11.920	0.080	0.080	0.000	0.000	0.000	0.000
37	A	41	CYS	0	-0.032	-0.004	11.875	0.100	0.100	0.000	0.000	0.000	0.000
38	A	42	THR	0	-0.051	-0.041	14.647	0.085	0.085	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.776	-0.855	18.169	-0.385	-0.385	0.000	0.000	0.000	0.000
40	A	44	PRO	0	0.069	0.035	19.167	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	45	ASN	0	-0.085	-0.057	20.923	0.012	0.012	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.820	0.890	15.998	0.589	0.589	0.000	0.000	0.000	0.000
43	A	47	ILE	0	0.062	0.040	16.088	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	48	ASN	0	-0.077	-0.065	16.921	0.017	0.017	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.812	0.922	15.410	0.515	0.515	0.000	0.000	0.000	0.000
46	A	50	TRP	0	-0.047	-0.028	12.083	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	51	PHE	0	0.009	0.007	14.253	0.079	0.079	0.000	0.000	0.000	0.000
48	A	52	ILE	0	-0.022	-0.003	16.510	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.806	-0.879	19.964	-0.186	-0.186	0.000	0.000	0.000	0.000
50	A	54	PRO	0	-0.004	0.008	20.470	0.023	0.023	0.000	0.000	0.000	0.000
51	A	55	LYS	1	0.841	0.897	23.475	0.135	0.135	0.000	0.000	0.000	0.000
52	A	56	GLY	0	0.053	0.017	27.194	0.020	0.020	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.833	-0.892	28.933	-0.063	-0.063	0.000	0.000	0.000	0.000
54	A	58	LEU	0	0.038	0.014	23.377	0.012	0.012	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.761	0.878	26.105	0.019	0.019	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.772	-0.877	26.858	0.023	0.023	0.000	0.000	0.000	0.000
57	A	61	GLY	0	-0.001	-0.005	27.961	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	62	GLY	0	-0.042	-0.007	29.168	0.000	0.000	0.000	0.000	0.000	0.000
59	A	63	ASN	0	-0.056	-0.046	28.705	0.019	0.019	0.000	0.000	0.000	0.000
60	A	64	PHE	0	-0.032	-0.009	23.430	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	65	ALA	0	0.060	0.027	26.980	0.021	0.021	0.000	0.000	0.000	0.000
62	A	66	LEU	0	0.016	0.019	21.280	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	67	GLN	0	-0.023	-0.006	24.883	0.008	0.008	0.000	0.000	0.000	0.000
64	A	68	GLY	0	-0.012	-0.035	25.104	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	69	ASN	0	-0.061	-0.026	25.901	0.011	0.011	0.000	0.000	0.000	0.000
66	A	70	ALA	0	0.006	0.017	23.835	0.000	0.000	0.000	0.000	0.000	0.000
67	A	71	SER	0	0.024	0.009	25.792	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	72	GLY	0	0.011	0.008	26.747	0.024	0.024	0.000	0.000	0.000	0.000
69	A	73	ASP	-1	-0.847	-0.892	27.591	0.039	0.039	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.042	-0.023	24.056	0.017	0.017	0.000	0.000	0.000	0.000
71	A	75	LEU	0	-0.026	-0.016	25.593	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.765	0.858	23.644	-0.046	-0.046	0.000	0.000	0.000	0.000
73	A	77	CYS	0	-0.036	-0.022	22.331	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.799	-0.861	21.405	0.094	0.094	0.000	0.000	0.000	0.000
75	A	79	PRO	0	0.030	0.035	19.735	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	80	PRO	0	-0.046	-0.024	16.692	0.032	0.032	0.000	0.000	0.000	0.000
77	A	81	ARG	1	0.854	0.863	15.990	0.010	0.010	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.856	0.893	15.984	-0.127	-0.127	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.007	0.007	17.877	-0.050	-0.050	0.000	0.000	0.000	0.000
80	A	84	THR	0	-0.046	-0.039	19.028	0.041	0.041	0.000	0.000	0.000	0.000
81	A	85	ILE	0	-0.031	-0.010	20.393	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	86	SER	0	0.006	-0.019	23.577	0.033	0.033	0.000	0.000	0.000	0.000
83	A	87	TRP	0	0.011	-0.019	20.018	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	88	VAL	0	0.057	0.043	25.397	0.018	0.018	0.000	0.000	0.000	0.000
85	A	89	TYR	0	-0.036	-0.043	26.071	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	90	GLU	-1	-0.909	-0.953	28.789	0.066	0.066	0.000	0.000	0.000	0.000
87	A	91	GLY	0	-0.029	-0.002	30.906	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.769	0.858	26.483	-0.190	-0.190	0.000	0.000	0.000	0.000
89	A	93	PRO	0	-0.009	0.009	29.158	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.857	-0.932	28.768	0.125	0.125	0.000	0.000	0.000	0.000
91	A	95	SER	0	-0.091	-0.045	24.428	0.027	0.027	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.865	-0.927	23.493	0.211	0.211	0.000	0.000	0.000	0.000
93	A	97	VAL	0	-0.012	-0.006	17.758	0.046	0.046	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.735	-0.828	18.327	0.257	0.257	0.000	0.000	0.000	0.000
95	A	99	LEU	0	0.010	0.023	11.845	0.092	0.092	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.731	0.819	13.620	-0.637	-0.637	0.000	0.000	0.000	0.000
97	A	101	LEU	0	-0.012	0.013	10.173	0.089	0.089	0.000	0.000	0.000	0.000
98	A	102	SER	0	-0.061	-0.032	11.503	0.077	0.077	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.758	-0.845	11.332	-0.165	-0.165	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.873	-0.926	5.747	3.104	3.104	0.000	0.000	0.000	0.000
101	A	105	GLY	0	-0.040	-0.018	7.827	-0.407	-0.407	0.000	0.000	0.000	0.000
102	A	106	ASP	-1	-0.901	-0.947	7.155	-2.934	-2.934	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.008	0.022	6.743	-0.290	-0.290	0.000	0.000	0.000	0.000
104	A	108	THR	0	-0.017	-0.027	7.328	0.935	0.935	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.005	0.014	6.765	-0.186	-0.186	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.037	-0.010	7.016	-0.272	-0.272	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.787	-0.884	8.692	1.615	1.615	0.000	0.000	0.000	0.000
108	A	112	LEU	0	0.005	0.002	11.347	-0.242	-0.242	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.801	-0.866	13.249	0.685	0.685	0.000	0.000	0.000	0.000
110	A	114	HIS	0	0.042	0.022	16.646	-0.081	-0.081	0.000	0.000	0.000	0.000
111	A	115	ALA	0	-0.005	0.003	19.465	0.040	0.040	0.000	0.000	0.000	0.000
112	A	116	THR	0	0.020	-0.015	22.970	-0.039	-0.039	0.000	0.000	0.000	0.000
113	A	117	THR	0	0.015	0.009	25.767	0.021	0.021	0.000	0.000	0.000	0.000
114	A	118	SER	0	-0.042	-0.009	27.641	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	119	GLU	-1	-0.797	-0.901	26.423	0.366	0.366	0.000	0.000	0.000	0.000
116	A	120	GLN	0	-0.051	-0.034	25.558	0.018	0.018	0.000	0.000	0.000	0.000
117	A	121	MET	0	-0.019	-0.008	23.712	0.008	0.008	0.000	0.000	0.000	0.000
118	A	122	LEU	0	0.014	0.023	21.755	0.014	0.014	0.000	0.000	0.000	0.000
119	A	123	VAL	0	0.031	0.012	20.021	0.043	0.043	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.828	-0.891	19.292	0.252	0.252	0.000	0.000	0.000	0.000
121	A	125	VAL	0	0.015	0.009	18.210	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	126	GLY	0	0.024	0.023	15.817	0.019	0.019	0.000	0.000	0.000	0.000
123	A	127	VAL	0	-0.010	-0.011	14.414	0.076	0.076	0.000	0.000	0.000	0.000
124	A	128	GLY	0	-0.019	-0.004	14.651	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	129	TRP	0	0.006	-0.025	13.190	-0.068	-0.068	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-0.711	-0.817	10.152	1.257	1.257	0.000	0.000	0.000	0.000
127	A	131	MET	0	-0.047	-0.003	10.043	-0.056	-0.056	0.000	0.000	0.000	0.000
128	A	132	ALA	0	-0.010	0.004	11.962	-0.124	-0.124	0.000	0.000	0.000	0.000
129	A	133	LEU	0	0.000	-0.015	7.407	-0.189	-0.189	0.000	0.000	0.000	0.000
130	A	134	ASP	-1	-0.790	-0.843	6.975	0.277	0.277	0.000	0.000	0.000	0.000
131	A	135	PHE	0	-0.041	-0.025	7.937	-0.385	-0.385	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.005	0.012	7.788	-0.170	-0.170	0.000	0.000	0.000	0.000
133	A	137	GLY	0	0.030	0.014	5.144	-0.403	-0.403	0.000	0.000	0.000	0.000
134	A	138	MET	0	-0.088	-0.043	5.764	-0.381	-0.381	0.000	0.000	0.000	0.000
135	A	139	PHE	0	-0.078	-0.024	8.867	0.036	0.036	0.000	0.000	0.000	0.000
136	A	140	ILE	0	-0.063	-0.033	7.083	-0.193	-0.193	0.000	0.000	0.000	0.000
137	A	160	SER	0	0.048	0.014	20.749	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	161	PRO	0	0.012	0.005	21.514	0.029	0.029	0.000	0.000	0.000	0.000
139	A	162	GLU	-1	-0.907	-0.966	17.675	-0.046	-0.046	0.000	0.000	0.000	0.000
140	A	163	MET	0	0.030	0.013	13.598	0.026	0.026	0.000	0.000	0.000	0.000
141	A	164	MET	0	-0.019	-0.008	17.837	0.039	0.039	0.000	0.000	0.000	0.000
142	A	165	ARG	1	0.881	0.936	15.506	-0.172	-0.172	0.000	0.000	0.000	0.000
143	A	166	ILE	0	0.031	0.013	13.024	0.043	0.043	0.000	0.000	0.000	0.000
144	A	167	SER	0	0.012	-0.009	15.919	0.078	0.078	0.000	0.000	0.000	0.000
145	A	168	GLN	0	-0.123	-0.059	17.847	0.007	0.007	0.000	0.000	0.000	0.000
146	A	169	GLU	-1	-0.819	-0.900	16.027	0.412	0.412	0.000	0.000	0.000	0.000
147	A	170	ARG	1	0.737	0.819	9.037	-0.679	-0.679	0.000	0.000	0.000	0.000
148	A	171	GLY	0	0.027	0.013	16.080	0.041	0.041	0.000	0.000	0.000	0.000
149	A	172	GLU	-1	-0.910	-0.952	19.615	0.394	0.394	0.000	0.000	0.000	0.000
150	A	173	ALA	0	-0.023	-0.008	16.211	0.017	0.017	0.000	0.000	0.000	0.000
151	A	174	TRP	0	-0.014	-0.028	13.145	0.034	0.034	0.000	0.000	0.000	0.000
152	A	175	ALA	0	-0.002	-0.004	18.822	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	176	ALA	0	-0.038	-0.028	20.879	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	177	LEU	0	-0.030	-0.001	16.348	0.013	0.013	0.000	0.000	0.000	0.000
155	A	178	VAL	0	-0.046	-0.021	20.994	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	179	HIS	0	-0.033	-0.016	23.546	-0.042	-0.042	0.000	0.000	0.000	0.000
157	A	180	SER	0	-0.028	-0.003	24.346	0.017	0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLN)