FMO DATABASE

FMODB ID: 8971Y

Calculation Name: 2F2F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F2F

Chain ID: A

ChEMBL ID:

UniProt ID: O87120

Base Structure: X-ray

Registration Date: 2023-09-23

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	153
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1497555.900736
FMO2-HF: Nuclear repulsion	1437167.584958
FMO2-HF: Total energy	-60388.315779
FMO2-MP2: Total energy	-60563.558717

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:71:PRO)

Summations of interaction energy for fragment #1(A:71: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.
-7.15	-0.672	3.324	-3.921	-5.879	-0.005

Interaction energy analysis for fragmet #1(A:71:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.013

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	73	GLU	-1	-0.868	-0.912	2.827	-4.366	0.213	0.065	-2.321	-2.324	0.001
4	A	74	PRO	0	0.034	0.008	2.318	-1.154	-0.601	3.047	-1.065	-2.534	-0.001
5	A	75	SER	0	0.008	0.014	4.895	-0.018	0.138	-0.001	-0.037	-0.117	0.000
6	A	76	ASN	0	-0.094	-0.055	7.127	0.237	0.237	0.000	0.000	0.000	0.000
7	A	77	PHE	0	-0.030	-0.029	7.539	0.207	0.207	0.000	0.000	0.000	0.000
8	A	78	MET	0	-0.038	-0.002	10.435	-0.082	-0.082	0.000	0.000	0.000	0.000
9	A	79	THR	0	-0.005	-0.020	13.112	0.058	0.058	0.000	0.000	0.000	0.000
10	A	80	LEU	0	0.002	0.011	15.978	0.003	0.003	0.000	0.000	0.000	0.000
11	A	81	MET	0	-0.037	-0.017	17.881	0.021	0.021	0.000	0.000	0.000	0.000
12	A	82	GLY	0	0.074	0.047	20.993	0.006	0.006	0.000	0.000	0.000	0.000
13	A	83	GLN	0	0.016	-0.011	24.291	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	84	ASN	0	-0.047	-0.024	26.450	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	85	GLY	0	-0.006	-0.006	22.413	0.002	0.002	0.000	0.000	0.000	0.000
16	A	86	ALA	0	-0.071	-0.040	21.663	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	87	LEU	0	0.027	0.008	16.802	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	88	LEU	0	0.008	0.012	20.732	0.015	0.015	0.000	0.000	0.000	0.000
19	A	89	THR	0	-0.009	-0.009	20.028	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	90	VAL	0	0.019	0.015	20.305	0.016	0.016	0.000	0.000	0.000	0.000
21	A	91	TRP	0	-0.016	0.002	22.087	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	92	ALA	0	0.023	0.009	24.162	0.002	0.002	0.000	0.000	0.000	0.000
23	A	93	LEU	0	0.052	0.004	20.679	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	94	ALA	0	-0.018	0.005	23.876	0.001	0.001	0.000	0.000	0.000	0.000
25	A	95	LYS	1	0.931	0.956	23.580	0.068	0.068	0.000	0.000	0.000	0.000
26	A	96	ARG	1	0.766	0.855	26.794	0.075	0.075	0.000	0.000	0.000	0.000
27	A	97	ASN	0	-0.040	-0.009	27.653	0.006	0.006	0.000	0.000	0.000	0.000
28	A	98	TRP	0	-0.014	-0.019	27.526	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	99	LEU	0	-0.051	-0.002	23.238	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	100	TRP	0	-0.027	-0.014	25.135	0.008	0.008	0.000	0.000	0.000	0.000
31	A	101	ALA	0	0.051	0.016	23.983	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	102	TYR	0	0.065	0.030	22.612	0.016	0.016	0.000	0.000	0.000	0.000
33	A	103	PRO	0	0.048	0.043	21.490	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	104	ASN	0	0.058	0.034	16.430	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	105	ILE	0	-0.014	-0.011	19.100	0.004	0.004	0.000	0.000	0.000	0.000
36	A	106	TYR	0	-0.019	-0.012	21.466	0.012	0.012	0.000	0.000	0.000	0.000
37	A	107	SER	0	0.040	0.014	20.224	0.000	0.000	0.000	0.000	0.000	0.000
38	A	108	GLN	0	-0.061	-0.021	17.805	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	109	ASP	-1	-0.890	-0.939	17.126	-0.142	-0.142	0.000	0.000	0.000	0.000
40	A	110	PHE	0	-0.031	-0.027	18.713	0.005	0.005	0.000	0.000	0.000	0.000
41	A	111	GLY	0	0.025	0.026	14.294	0.002	0.002	0.000	0.000	0.000	0.000
42	A	112	ASN	0	0.041	-0.014	9.116	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	113	ILE	0	-0.025	0.011	13.345	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	114	ARG	1	0.854	0.922	14.702	0.277	0.277	0.000	0.000	0.000	0.000
45	A	115	ASN	0	-0.026	0.005	10.931	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	116	TRP	0	-0.018	-0.027	13.921	0.051	0.051	0.000	0.000	0.000	0.000
47	A	117	LYS	1	0.922	0.961	11.606	0.208	0.208	0.000	0.000	0.000	0.000
48	A	118	ILE	0	-0.006	-0.005	14.011	0.048	0.048	0.000	0.000	0.000	0.000
49	A	119	GLU	-1	-0.806	-0.876	15.929	-0.206	-0.206	0.000	0.000	0.000	0.000
50	A	120	PRO	0	0.025	-0.003	18.361	0.008	0.008	0.000	0.000	0.000	0.000
51	A	121	GLY	0	-0.019	-0.011	21.777	0.005	0.005	0.000	0.000	0.000	0.000
52	A	122	LYS	1	0.844	0.915	24.553	0.066	0.066	0.000	0.000	0.000	0.000
53	A	123	HIS	1	0.762	0.843	27.243	0.087	0.087	0.000	0.000	0.000	0.000
54	A	124	ARG	1	0.973	0.959	27.330	0.067	0.067	0.000	0.000	0.000	0.000
55	A	125	GLU	-1	-0.911	-0.940	26.526	-0.103	-0.103	0.000	0.000	0.000	0.000
56	A	126	TYR	0	-0.056	-0.010	26.579	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	127	PHE	0	0.038	0.032	20.749	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	128	ARG	1	0.881	0.952	19.168	0.154	0.154	0.000	0.000	0.000	0.000
59	A	129	PHE	0	-0.009	-0.014	18.637	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	130	VAL	0	0.064	0.030	15.835	0.018	0.018	0.000	0.000	0.000	0.000
61	A	131	ASN	0	-0.040	-0.032	15.385	-0.034	-0.034	0.000	0.000	0.000	0.000
62	A	132	GLN	0	0.027	0.013	7.679	0.026	0.026	0.000	0.000	0.000	0.000
63	A	133	SER	0	-0.043	-0.016	12.582	0.023	0.023	0.000	0.000	0.000	0.000
64	A	134	LEU	0	-0.039	-0.028	14.328	0.028	0.028	0.000	0.000	0.000	0.000
65	A	135	GLY	0	-0.006	0.017	16.303	0.019	0.019	0.000	0.000	0.000	0.000
66	A	136	THR	0	-0.077	-0.066	17.301	0.007	0.007	0.000	0.000	0.000	0.000
67	A	137	CYM	-1	-0.713	-0.802	19.352	-0.159	-0.159	0.000	0.000	0.000	0.000
68	A	138	ILE	0	-0.049	-0.006	20.766	0.014	0.014	0.000	0.000	0.000	0.000
69	A	139	GLU	-1	-0.765	-0.882	23.595	-0.077	-0.077	0.000	0.000	0.000	0.000
70	A	140	ALA	0	-0.022	-0.013	27.246	0.001	0.001	0.000	0.000	0.000	0.000
71	A	141	TYR	0	0.010	-0.005	30.305	0.007	0.007	0.000	0.000	0.000	0.000
72	A	142	GLY	0	0.052	0.026	32.809	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	143	ASN	0	0.002	-0.003	35.714	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	144	GLY	0	0.076	0.044	32.013	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	145	LEU	0	-0.003	0.017	25.812	0.001	0.001	0.000	0.000	0.000	0.000
76	A	146	ILE	0	-0.004	0.008	27.560	0.001	0.001	0.000	0.000	0.000	0.000
77	A	147	HIS	0	0.062	0.059	22.754	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	148	ASP	-1	-0.784	-0.881	24.701	-0.061	-0.061	0.000	0.000	0.000	0.000
79	A	149	THR	0	-0.028	-0.028	23.958	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	150	CYS	0	-0.070	-0.069	20.922	0.003	0.003	0.000	0.000	0.000	0.000
81	A	151	SER	0	-0.021	-0.022	23.599	0.010	0.010	0.000	0.000	0.000	0.000
82	A	152	LEU	0	0.042	0.016	23.244	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	153	ASP	-1	-0.869	-0.920	26.722	-0.059	-0.059	0.000	0.000	0.000	0.000
84	A	154	LYS	1	0.751	0.887	27.516	0.081	0.081	0.000	0.000	0.000	0.000
85	A	155	LEU	0	0.040	0.019	28.966	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	156	ALA	0	-0.034	-0.022	30.025	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	157	GLN	0	-0.016	-0.019	25.234	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	158	GLU	-1	-0.769	-0.856	25.141	-0.104	-0.104	0.000	0.000	0.000	0.000
89	A	159	PHE	0	-0.030	-0.041	24.976	0.008	0.008	0.000	0.000	0.000	0.000
90	A	160	GLU	-1	-0.796	-0.886	26.151	-0.101	-0.101	0.000	0.000	0.000	0.000
91	A	161	LEU	0	-0.005	-0.003	21.452	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	162	LEU	0	-0.009	-0.006	26.022	0.001	0.001	0.000	0.000	0.000	0.000
93	A	163	PRO	0	0.037	0.019	27.629	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	164	THR	0	-0.014	-0.032	28.639	0.011	0.011	0.000	0.000	0.000	0.000
95	A	165	ASP	-1	-0.931	-0.972	29.879	-0.103	-0.103	0.000	0.000	0.000	0.000
96	A	166	SER	0	0.009	0.011	29.316	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	167	GLY	0	-0.027	-0.012	26.001	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	168	ALA	0	-0.037	0.004	24.741	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	169	VAL	0	-0.019	0.000	23.447	0.007	0.007	0.000	0.000	0.000	0.000
100	A	170	VAL	0	0.043	0.018	26.386	0.001	0.001	0.000	0.000	0.000	0.000
101	A	171	ILE	0	0.002	0.005	23.893	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	172	LYS	1	0.859	0.902	27.492	0.099	0.099	0.000	0.000	0.000	0.000
103	A	173	SER	0	0.013	0.011	29.156	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	174	VAL	0	0.032	0.028	29.646	0.007	0.007	0.000	0.000	0.000	0.000
105	A	175	SER	0	-0.068	-0.028	31.942	0.007	0.007	0.000	0.000	0.000	0.000
106	A	176	GLN	0	0.018	-0.002	33.620	0.004	0.004	0.000	0.000	0.000	0.000
107	A	177	GLY	0	0.014	0.011	34.371	0.003	0.003	0.000	0.000	0.000	0.000
108	A	178	ARG	1	0.798	0.883	34.335	0.074	0.074	0.000	0.000	0.000	0.000
109	A	179	CYS	0	-0.018	0.012	31.035	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	180	VAL	0	0.009	0.003	26.737	0.006	0.006	0.000	0.000	0.000	0.000
111	A	181	THR	0	-0.006	0.007	29.879	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	182	TYR	0	-0.006	0.001	28.089	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	183	ASN	0	0.037	0.022	31.093	0.001	0.001	0.000	0.000	0.000	0.000
114	A	184	PRO	0	0.009	0.024	29.891	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	185	VAL	0	0.012	0.004	30.699	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	186	SER	0	-0.005	-0.014	31.758	0.006	0.006	0.000	0.000	0.000	0.000
117	A	187	PRO	0	-0.038	0.005	33.697	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	188	THR	0	-0.024	-0.016	31.816	0.002	0.002	0.000	0.000	0.000	0.000
119	A	189	TYR	0	-0.006	-0.005	27.438	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	190	TYR	0	-0.007	-0.003	27.133	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	191	SER	0	0.001	-0.007	27.705	0.005	0.005	0.000	0.000	0.000	0.000
122	A	192	THR	0	-0.023	-0.028	28.936	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	193	VAL	0	-0.012	-0.004	26.715	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	194	THR	0	-0.037	-0.035	30.163	0.004	0.004	0.000	0.000	0.000	0.000
125	A	195	LEU	0	-0.034	0.002	30.457	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	196	SER	0	-0.040	-0.032	33.785	0.007	0.007	0.000	0.000	0.000	0.000
127	A	197	THR	0	0.050	0.012	35.963	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	198	CYS	0	-0.041	-0.013	34.276	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	199	ASP	-1	-0.800	-0.887	36.289	-0.075	-0.075	0.000	0.000	0.000	0.000
130	A	200	GLY	0	0.001	0.012	33.783	0.001	0.001	0.000	0.000	0.000	0.000
131	A	201	ALA	0	-0.008	0.011	34.817	0.000	0.000	0.000	0.000	0.000	0.000
132	A	202	THR	0	-0.020	-0.016	32.229	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	203	GLU	-1	-0.919	-0.961	34.546	-0.070	-0.070	0.000	0.000	0.000	0.000
134	A	204	PRO	0	0.017	-0.012	34.771	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	205	LEU	0	-0.020	-0.018	34.807	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	206	ARG	1	0.770	0.866	34.981	0.079	0.079	0.000	0.000	0.000	0.000
137	A	207	ASP	-1	-0.728	-0.833	30.603	-0.115	-0.115	0.000	0.000	0.000	0.000
138	A	208	GLN	0	-0.003	-0.033	30.781	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	209	THR	0	-0.057	-0.024	28.232	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	210	TRP	0	-0.040	-0.023	23.149	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	211	TYR	0	-0.004	-0.023	20.958	0.000	0.000	0.000	0.000	0.000	0.000
142	A	212	LEU	0	-0.019	-0.008	18.242	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	213	ALA	0	0.013	0.005	16.288	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	214	PRO	0	0.044	0.008	11.126	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	215	PRO	0	0.007	0.038	8.678	0.088	0.088	0.000	0.000	0.000	0.000
146	A	216	VAL	0	-0.025	-0.018	11.034	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	217	LEU	0	-0.051	-0.031	6.553	0.019	0.019	0.000	0.000	0.000	0.000
148	A	218	GLU	-1	-0.937	-0.953	6.623	-0.438	-0.438	0.000	0.000	0.000	0.000
149	A	219	ALA	0	-0.018	-0.011	5.399	-0.355	-0.355	0.000	0.000	0.000	0.000
150	A	220	THR	0	-0.004	-0.010	2.968	-1.512	-0.305	0.214	-0.497	-0.924	-0.005
151	A	221	ALA	0	-0.005	0.001	5.271	-0.143	-0.160	-0.001	-0.001	0.020	0.000
152	A	222	VAL	0	0.021	0.002	5.611	0.260	0.260	0.000	0.000	0.000	0.000
153	A	223	ASN	0	-0.028	-0.003	8.205	0.038	0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:71:PRO)