FMO DATABASE

FMODB ID: 898QY

Calculation Name: 2F4W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F4W

Chain ID: A

ChEMBL ID:

UniProt ID: Q8N2K1

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:

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	147
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1470495.764759
FMO2-HF: Nuclear repulsion	1410793.658373
FMO2-HF: Total energy	-59702.106386
FMO2-MP2: Total energy	-59875.288671

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:12:THR)

Summations of interaction energy for fragment #1(A:12:THR)

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.
-12.006	-8.809	11.253	-5.819	-8.63	-0.04

Interaction energy analysis for fragmet #1(A:12:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.004

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	14	THR	0	0.016	-0.017	2.276	-2.541	-0.275	1.270	-1.193	-2.343	-0.005
4	A	15	GLN	0	0.004	0.013	1.878	-13.141	-13.297	9.982	-4.361	-5.465	-0.035
5	A	16	ARG	1	0.846	0.887	3.880	1.488	1.965	0.002	-0.145	-0.334	0.000
6	A	17	LEU	0	0.004	0.013	5.555	0.685	0.685	0.000	0.000	0.000	0.000
7	A	18	LYS	1	0.981	0.989	7.152	1.916	1.916	0.000	0.000	0.000	0.000
8	A	19	GLN	0	-0.001	-0.003	6.573	0.186	0.186	0.000	0.000	0.000	0.000
9	A	20	ASP	-1	-0.736	-0.864	9.613	-0.164	-0.164	0.000	0.000	0.000	0.000
10	A	21	TYR	0	-0.075	-0.041	11.530	0.107	0.107	0.000	0.000	0.000	0.000
11	A	22	LEU	0	0.019	-0.003	12.028	0.083	0.083	0.000	0.000	0.000	0.000
12	A	23	ARG	1	0.857	0.925	11.167	0.428	0.428	0.000	0.000	0.000	0.000
13	A	24	ILE	0	-0.027	-0.015	15.401	0.056	0.056	0.000	0.000	0.000	0.000
14	A	25	LYS	1	0.824	0.901	17.478	0.368	0.368	0.000	0.000	0.000	0.000
15	A	26	LYS	1	0.790	0.894	18.542	0.334	0.334	0.000	0.000	0.000	0.000
16	A	27	ASP	-1	-0.850	-0.907	19.225	-0.256	-0.256	0.000	0.000	0.000	0.000
17	A	28	PRO	0	0.018	0.007	20.158	0.005	0.005	0.000	0.000	0.000	0.000
18	A	29	VAL	0	-0.027	-0.016	20.963	0.014	0.014	0.000	0.000	0.000	0.000
19	A	30	PRO	0	0.028	-0.002	23.616	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	31	TYR	0	-0.060	-0.050	26.421	0.005	0.005	0.000	0.000	0.000	0.000
21	A	32	ILE	0	-0.036	0.004	21.307	0.005	0.005	0.000	0.000	0.000	0.000
22	A	33	CYS	0	0.015	0.025	22.735	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	34	ALA	0	0.002	-0.022	17.928	0.022	0.022	0.000	0.000	0.000	0.000
24	A	35	GLU	-1	-0.740	-0.824	17.115	-0.363	-0.363	0.000	0.000	0.000	0.000
25	A	36	PRO	0	-0.052	-0.017	12.386	0.040	0.040	0.000	0.000	0.000	0.000
26	A	37	LEU	0	0.040	0.015	14.335	0.023	0.023	0.000	0.000	0.000	0.000
27	A	38	PRO	0	0.025	0.014	13.921	-0.054	-0.054	0.000	0.000	0.000	0.000
28	A	39	SER	0	0.003	0.006	15.049	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	40	ASN	0	-0.017	-0.030	10.431	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	41	ILE	0	0.032	0.028	7.070	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	42	LEU	0	-0.035	-0.023	5.420	-0.054	-0.054	0.000	0.000	0.000	0.000
32	A	43	GLU	-1	-0.790	-0.866	9.464	0.079	0.079	0.000	0.000	0.000	0.000
33	A	44	TRP	0	0.002	0.008	10.461	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	45	HIS	1	0.812	0.877	14.997	0.165	0.165	0.000	0.000	0.000	0.000
35	A	46	TYR	0	-0.039	-0.044	18.712	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	47	VAL	0	0.044	0.016	21.014	0.019	0.019	0.000	0.000	0.000	0.000
37	A	48	VAL	0	-0.001	0.006	24.745	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	49	ARG	1	0.835	0.918	26.812	0.078	0.078	0.000	0.000	0.000	0.000
39	A	50	GLY	0	-0.018	-0.026	30.336	0.003	0.003	0.000	0.000	0.000	0.000
40	A	51	PRO	0	-0.014	-0.005	31.365	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	52	GLU	-1	-0.722	-0.834	33.943	-0.048	-0.048	0.000	0.000	0.000	0.000
42	A	53	MET	0	-0.043	-0.019	37.402	0.003	0.003	0.000	0.000	0.000	0.000
43	A	54	THR	0	-0.035	-0.029	34.856	0.006	0.006	0.000	0.000	0.000	0.000
44	A	55	PRO	0	-0.057	-0.052	36.856	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	56	TYR	0	-0.017	-0.015	33.669	0.001	0.001	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.837	-0.897	35.397	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	58	GLY	0	0.006	0.006	36.729	0.002	0.002	0.000	0.000	0.000	0.000
48	A	59	GLY	0	-0.002	0.008	34.880	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	60	TYR	0	-0.049	-0.062	30.109	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	61	TYR	0	-0.027	-0.044	28.262	0.007	0.007	0.000	0.000	0.000	0.000
51	A	62	HIS	0	0.048	0.049	23.376	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	63	GLY	0	0.015	-0.005	22.848	0.019	0.019	0.000	0.000	0.000	0.000
53	A	64	LYS	1	0.810	0.901	18.009	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	65	LEU	0	-0.009	0.001	14.946	0.033	0.033	0.000	0.000	0.000	0.000
55	A	66	ILE	0	-0.005	0.002	13.253	-0.046	-0.046	0.000	0.000	0.000	0.000
56	A	67	PHE	0	0.014	-0.007	8.954	0.053	0.053	0.000	0.000	0.000	0.000
57	A	68	PRO	0	0.006	0.022	9.062	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	69	ARG	1	0.968	0.974	4.637	-0.823	-0.721	-0.001	-0.007	-0.094	0.000
59	A	70	GLU	-1	-0.809	-0.911	4.536	1.314	1.453	-0.001	-0.006	-0.131	0.000
60	A	71	PHE	0	-0.021	0.026	6.188	0.415	0.415	0.000	0.000	0.000	0.000
61	A	72	PRO	0	0.012	-0.009	4.277	0.402	0.563	0.001	-0.052	-0.110	0.000
62	A	73	PHE	0	0.006	-0.011	4.285	-0.898	-0.690	0.000	-0.055	-0.153	0.000
63	A	74	LYS	1	0.882	0.935	8.865	-1.040	-1.040	0.000	0.000	0.000	0.000
64	A	75	PRO	0	0.031	0.024	10.256	0.010	0.010	0.000	0.000	0.000	0.000
65	A	76	PRO	0	-0.001	-0.007	12.496	0.035	0.035	0.000	0.000	0.000	0.000
66	A	77	SER	0	-0.047	-0.012	13.667	0.006	0.006	0.000	0.000	0.000	0.000
67	A	78	ILE	0	0.051	0.026	16.931	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	79	TYR	0	0.044	0.012	17.611	0.025	0.025	0.000	0.000	0.000	0.000
69	A	80	MET	0	0.029	0.034	21.911	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	81	ILE	0	-0.023	-0.001	22.499	0.011	0.011	0.000	0.000	0.000	0.000
71	A	82	THR	0	0.021	0.024	26.582	0.004	0.004	0.000	0.000	0.000	0.000
72	A	83	PRO	0	-0.028	-0.017	29.747	0.006	0.006	0.000	0.000	0.000	0.000
73	A	84	ASN	0	0.063	0.023	30.157	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	85	GLY	0	0.019	0.014	33.217	0.000	0.000	0.000	0.000	0.000	0.000
75	A	86	ARG	1	0.802	0.927	30.889	-0.037	-0.037	0.000	0.000	0.000	0.000
76	A	87	PHE	0	0.040	-0.010	27.418	0.010	0.010	0.000	0.000	0.000	0.000
77	A	88	LYS	1	0.922	0.967	29.729	-0.054	-0.054	0.000	0.000	0.000	0.000
78	A	89	CYS	0	-0.018	-0.012	27.997	0.005	0.005	0.000	0.000	0.000	0.000
79	A	90	ASN	0	-0.029	-0.030	24.939	0.002	0.002	0.000	0.000	0.000	0.000
80	A	91	THR	0	-0.008	0.002	24.725	0.014	0.014	0.000	0.000	0.000	0.000
81	A	92	ARG	1	0.901	0.943	18.344	-0.197	-0.197	0.000	0.000	0.000	0.000
82	A	93	LEU	0	-0.002	0.011	22.297	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	94	CYS	0	-0.030	0.001	21.936	0.023	0.023	0.000	0.000	0.000	0.000
84	A	105	TRP	0	0.023	-0.002	11.271	-0.112	-0.112	0.000	0.000	0.000	0.000
85	A	106	ASN	0	0.020	-0.002	14.417	0.083	0.083	0.000	0.000	0.000	0.000
86	A	107	PRO	0	0.009	0.017	8.959	-0.065	-0.065	0.000	0.000	0.000	0.000
87	A	108	ALA	0	0.022	0.005	10.046	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	109	TRP	0	-0.035	-0.004	12.314	-0.116	-0.116	0.000	0.000	0.000	0.000
89	A	110	SER	0	0.033	0.007	11.830	0.022	0.022	0.000	0.000	0.000	0.000
90	A	111	VAL	0	0.006	0.000	12.368	0.060	0.060	0.000	0.000	0.000	0.000
91	A	112	SER	0	0.078	0.040	14.861	0.025	0.025	0.000	0.000	0.000	0.000
92	A	113	THR	0	-0.012	0.016	16.643	0.019	0.019	0.000	0.000	0.000	0.000
93	A	114	ILE	0	-0.013	-0.008	13.701	0.027	0.027	0.000	0.000	0.000	0.000
94	A	115	LEU	0	0.003	0.010	18.124	0.015	0.015	0.000	0.000	0.000	0.000
95	A	116	THR	0	0.050	0.020	20.615	0.004	0.004	0.000	0.000	0.000	0.000
96	A	117	GLY	0	0.000	0.009	21.570	0.008	0.008	0.000	0.000	0.000	0.000
97	A	118	LEU	0	-0.026	-0.015	21.845	0.008	0.008	0.000	0.000	0.000	0.000
98	A	119	LEU	0	0.026	0.013	23.778	0.004	0.004	0.000	0.000	0.000	0.000
99	A	120	SER	0	-0.017	-0.022	26.047	0.001	0.001	0.000	0.000	0.000	0.000
100	A	121	PHE	0	0.036	0.007	26.100	0.003	0.003	0.000	0.000	0.000	0.000
101	A	122	MET	0	-0.069	-0.012	28.022	0.001	0.001	0.000	0.000	0.000	0.000
102	A	123	VAL	0	0.006	0.002	29.770	0.000	0.000	0.000	0.000	0.000	0.000
103	A	124	GLU	-1	-0.957	-0.958	30.433	0.049	0.049	0.000	0.000	0.000	0.000
104	A	125	LYS	1	0.931	0.942	33.089	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	126	GLY	0	0.041	0.045	32.713	0.002	0.002	0.000	0.000	0.000	0.000
106	A	127	PRO	0	0.032	0.026	31.974	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	128	THR	0	0.012	-0.015	26.664	0.006	0.006	0.000	0.000	0.000	0.000
108	A	129	LEU	0	0.019	0.010	23.397	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	130	GLY	0	0.024	0.008	26.582	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	131	SER	0	-0.041	-0.011	28.042	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	132	ILE	0	-0.058	-0.036	30.687	0.003	0.003	0.000	0.000	0.000	0.000
112	A	133	GLU	-1	-0.914	-0.940	34.302	0.040	0.040	0.000	0.000	0.000	0.000
113	A	134	THR	0	-0.042	-0.047	37.353	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	135	SER	0	0.008	-0.004	39.876	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	136	ASP	-1	-0.741	-0.876	40.598	0.004	0.004	0.000	0.000	0.000	0.000
116	A	137	PHE	0	0.052	0.035	42.138	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	138	THR	0	-0.025	-0.004	40.273	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	139	LYS	1	0.866	0.939	37.046	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	140	ARG	1	0.951	0.967	38.180	0.005	0.005	0.000	0.000	0.000	0.000
120	A	141	GLN	0	-0.007	0.015	40.538	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	142	LEU	0	-0.017	-0.019	35.868	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	143	ALA	0	0.020	0.022	35.921	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	144	VAL	0	0.027	0.029	36.874	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	145	GLN	0	-0.054	-0.044	37.980	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	146	SER	0	-0.049	-0.037	32.897	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	147	LEU	0	0.040	0.034	33.573	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	148	ALA	0	0.028	0.009	34.911	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	149	PHE	0	-0.029	-0.009	29.479	0.003	0.003	0.000	0.000	0.000	0.000
129	A	150	ASN	0	0.037	0.008	29.986	0.003	0.003	0.000	0.000	0.000	0.000
130	A	151	LEU	0	0.017	0.007	30.753	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	152	LYS	1	0.845	0.917	33.094	0.031	0.031	0.000	0.000	0.000	0.000
132	A	153	ASP	-1	-0.854	-0.906	26.741	-0.059	-0.059	0.000	0.000	0.000	0.000
133	A	154	LYN	0	0.089	0.028	28.183	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	155	VAL	0	0.000	0.007	21.840	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	156	PHE	0	-0.042	-0.036	24.031	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	157	CYS	0	-0.043	-0.043	25.909	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	158	GLU	-1	-0.986	-0.975	23.447	-0.147	-0.147	0.000	0.000	0.000	0.000
138	A	159	LEU	0	-0.048	-0.027	19.540	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	160	PHE	0	-0.025	-0.016	20.948	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	161	PRO	0	0.050	0.034	25.293	0.015	0.015	0.000	0.000	0.000	0.000
141	A	162	GLU	-1	-0.841	-0.937	26.916	-0.152	-0.152	0.000	0.000	0.000	0.000
142	A	163	VAL	0	-0.026	-0.013	26.903	0.010	0.010	0.000	0.000	0.000	0.000
143	A	164	VAL	0	-0.054	-0.027	29.292	0.014	0.014	0.000	0.000	0.000	0.000
144	A	165	GLU	-1	-0.949	-0.968	31.623	-0.095	-0.095	0.000	0.000	0.000	0.000
145	A	166	GLU	-1	-0.801	-0.875	31.128	-0.085	-0.085	0.000	0.000	0.000	0.000
146	A	167	ILE	0	-0.081	-0.045	31.339	0.008	0.008	0.000	0.000	0.000	0.000
147	A	168	LYS	1	0.848	0.949	34.869	0.085	0.085	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:THR)