FMO DATABASE

FMODB ID: NN8RQ

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	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	153
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1495765.969154
FMO2-HF: Nuclear repulsion	1435377.326378
FMO2-HF: Total energy	-60388.642776
FMO2-MP2: Total energy	-60563.849943

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.
-4.917	0.485	2.726	-2.975	-5.152	-0.009

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 : 0.036 / q_NPA : -0.006

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	-0.859	-0.925	3.166	-2.520	0.634	0.007	-1.538	-1.622	0.000
4	A	74	PRO	0	0.001	-0.016	2.214	-0.813	-0.034	1.816	-0.689	-1.906	-0.001
5	A	75	SER	0	-0.013	-0.007	5.001	0.154	0.315	-0.001	-0.026	-0.134	0.000
6	A	76	ASN	0	-0.068	-0.026	6.679	0.371	0.371	0.000	0.000	0.000	0.000
7	A	77	PHE	0	-0.020	-0.017	7.981	0.255	0.255	0.000	0.000	0.000	0.000
8	A	78	MET	0	-0.045	0.001	10.736	-0.080	-0.080	0.000	0.000	0.000	0.000
9	A	79	THR	0	0.005	-0.027	13.347	0.049	0.049	0.000	0.000	0.000	0.000
10	A	80	LEU	0	0.000	0.008	16.459	0.020	0.020	0.000	0.000	0.000	0.000
11	A	81	MET	0	-0.020	0.000	18.205	0.017	0.017	0.000	0.000	0.000	0.000
12	A	82	GLY	0	0.059	0.035	21.342	0.012	0.012	0.000	0.000	0.000	0.000
13	A	83	GLN	0	0.002	-0.017	24.609	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	84	ASN	0	-0.045	-0.019	26.791	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	85	GLY	0	0.003	-0.002	22.715	0.000	0.000	0.000	0.000	0.000	0.000
16	A	86	ALA	0	-0.056	-0.031	21.942	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	87	LEU	0	0.018	0.001	17.037	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	88	LEU	0	0.006	0.002	20.868	0.015	0.015	0.000	0.000	0.000	0.000
19	A	89	THR	0	-0.033	-0.033	20.071	-0.041	-0.041	0.000	0.000	0.000	0.000
20	A	90	VAL	0	0.009	0.012	20.563	0.026	0.026	0.000	0.000	0.000	0.000
21	A	91	TRP	0	0.007	0.021	22.316	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	92	ALA	0	0.031	0.014	24.659	0.001	0.001	0.000	0.000	0.000	0.000
23	A	93	LEU	0	0.048	0.008	20.930	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	94	ALA	0	-0.018	0.005	23.990	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	95	LYS	1	0.932	0.956	23.263	0.142	0.142	0.000	0.000	0.000	0.000
26	A	96	ARG	1	0.744	0.834	26.830	0.115	0.115	0.000	0.000	0.000	0.000
27	A	97	ASN	0	-0.039	-0.007	27.886	0.010	0.010	0.000	0.000	0.000	0.000
28	A	98	TRP	0	-0.008	-0.017	27.720	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	99	LEU	0	-0.056	-0.008	23.420	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	100	TRP	0	-0.014	-0.001	25.317	0.015	0.015	0.000	0.000	0.000	0.000
31	A	101	ALA	0	0.035	0.012	24.152	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	102	TYR	0	0.069	0.028	22.791	0.020	0.020	0.000	0.000	0.000	0.000
33	A	103	PRO	0	0.037	0.039	21.713	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	104	ASN	0	0.055	0.036	16.569	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	105	ILE	0	-0.015	-0.012	19.299	0.000	0.000	0.000	0.000	0.000	0.000
36	A	106	TYR	0	-0.034	-0.020	21.687	0.016	0.016	0.000	0.000	0.000	0.000
37	A	107	SER	0	0.047	0.020	20.575	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	108	GLN	0	-0.050	-0.020	17.823	-0.034	-0.034	0.000	0.000	0.000	0.000
39	A	109	ASP	-1	-0.876	-0.942	17.381	-0.238	-0.238	0.000	0.000	0.000	0.000
40	A	110	PHE	0	-0.024	-0.013	19.142	0.001	0.001	0.000	0.000	0.000	0.000
41	A	111	GLY	0	0.021	0.019	15.042	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	112	ASN	0	0.039	-0.001	9.607	0.001	0.001	0.000	0.000	0.000	0.000
43	A	113	ILE	0	-0.018	0.000	13.591	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	114	ARG	1	0.845	0.925	15.238	0.394	0.394	0.000	0.000	0.000	0.000
45	A	115	ASN	0	-0.009	0.009	11.121	0.031	0.031	0.000	0.000	0.000	0.000
46	A	116	TRP	0	-0.027	-0.032	14.191	0.045	0.045	0.000	0.000	0.000	0.000
47	A	117	LYS	1	0.898	0.950	11.763	0.341	0.341	0.000	0.000	0.000	0.000
48	A	118	ILE	0	-0.004	-0.001	14.215	0.060	0.060	0.000	0.000	0.000	0.000
49	A	119	GLU	-1	-0.829	-0.891	16.027	-0.282	-0.282	0.000	0.000	0.000	0.000
50	A	120	PRO	0	0.017	-0.001	18.576	0.012	0.012	0.000	0.000	0.000	0.000
51	A	121	GLY	0	0.016	0.018	22.049	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	122	LYS	1	0.828	0.906	25.028	0.082	0.082	0.000	0.000	0.000	0.000
53	A	123	HIS	1	0.781	0.863	27.858	0.100	0.100	0.000	0.000	0.000	0.000
54	A	124	ARG	1	0.968	0.964	27.606	0.054	0.054	0.000	0.000	0.000	0.000
55	A	125	GLU	-1	-0.904	-0.934	26.743	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	126	TYR	0	-0.053	-0.015	26.936	0.000	0.000	0.000	0.000	0.000	0.000
57	A	127	PHE	0	-0.007	-0.004	21.188	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	128	ARG	1	0.853	0.882	19.253	0.213	0.213	0.000	0.000	0.000	0.000
59	A	129	PHE	0	0.028	-0.004	18.782	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	130	VAL	0	0.053	0.026	16.063	0.016	0.016	0.000	0.000	0.000	0.000
61	A	131	ASN	0	-0.019	-0.030	15.606	-0.062	-0.062	0.000	0.000	0.000	0.000
62	A	132	GLN	0	0.000	-0.009	7.974	0.072	0.072	0.000	0.000	0.000	0.000
63	A	133	SER	0	-0.038	-0.011	12.662	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	134	LEU	0	-0.034	-0.014	14.732	0.036	0.036	0.000	0.000	0.000	0.000
65	A	135	GLY	0	-0.009	0.014	16.607	0.026	0.026	0.000	0.000	0.000	0.000
66	A	136	THR	0	-0.097	-0.071	17.866	0.020	0.020	0.000	0.000	0.000	0.000
67	A	137	CYM	-1	-0.747	-0.770	19.910	-0.220	-0.220	0.000	0.000	0.000	0.000
68	A	138	ILE	0	0.002	0.006	20.990	0.017	0.017	0.000	0.000	0.000	0.000
69	A	139	GLU	-1	-0.808	-0.894	23.661	-0.108	-0.108	0.000	0.000	0.000	0.000
70	A	140	ALA	0	0.003	0.005	27.388	0.000	0.000	0.000	0.000	0.000	0.000
71	A	141	TYR	0	0.006	-0.002	30.370	0.010	0.010	0.000	0.000	0.000	0.000
72	A	142	GLY	0	0.036	0.013	32.921	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	143	ASN	0	0.007	-0.001	35.860	0.000	0.000	0.000	0.000	0.000	0.000
74	A	144	GLY	0	0.069	0.028	32.190	0.000	0.000	0.000	0.000	0.000	0.000
75	A	145	LEU	0	-0.002	0.019	25.845	0.001	0.001	0.000	0.000	0.000	0.000
76	A	146	ILE	0	-0.004	0.010	27.603	0.001	0.001	0.000	0.000	0.000	0.000
77	A	147	HIS	0	0.061	0.049	22.633	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	148	ASP	-1	-0.769	-0.881	24.398	-0.106	-0.106	0.000	0.000	0.000	0.000
79	A	149	THR	0	-0.014	-0.025	23.838	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	150	CYS	0	-0.065	-0.064	21.090	0.004	0.004	0.000	0.000	0.000	0.000
81	A	151	SER	0	-0.003	-0.006	23.842	0.012	0.012	0.000	0.000	0.000	0.000
82	A	152	LEU	0	0.050	0.021	23.653	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	153	ASP	-1	-0.868	-0.923	27.119	-0.076	-0.076	0.000	0.000	0.000	0.000
84	A	154	LYS	1	0.771	0.889	27.523	0.124	0.124	0.000	0.000	0.000	0.000
85	A	155	LEU	0	0.037	0.022	29.217	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	156	ALA	0	0.002	-0.004	30.619	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	157	GLN	0	-0.008	-0.015	25.203	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	158	GLU	-1	-0.797	-0.873	25.406	-0.118	-0.118	0.000	0.000	0.000	0.000
89	A	159	PHE	0	-0.026	-0.024	25.265	0.009	0.009	0.000	0.000	0.000	0.000
90	A	160	GLU	-1	-0.772	-0.877	26.551	-0.103	-0.103	0.000	0.000	0.000	0.000
91	A	161	LEU	0	-0.001	-0.003	21.355	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	162	LEU	0	0.006	0.011	25.833	0.005	0.005	0.000	0.000	0.000	0.000
93	A	163	PRO	0	0.033	0.017	27.024	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	164	THR	0	-0.032	-0.031	28.106	0.009	0.009	0.000	0.000	0.000	0.000
95	A	165	ASP	-1	-0.875	-0.943	29.350	-0.088	-0.088	0.000	0.000	0.000	0.000
96	A	166	SER	0	-0.037	-0.019	29.132	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	167	GLY	0	-0.023	-0.005	25.897	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	168	ALA	0	-0.032	-0.002	24.531	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	169	VAL	0	-0.022	-0.002	23.175	0.009	0.009	0.000	0.000	0.000	0.000
100	A	170	VAL	0	0.015	-0.001	26.091	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	171	ILE	0	-0.021	0.005	24.024	0.002	0.002	0.000	0.000	0.000	0.000
102	A	172	LYS	1	0.878	0.909	27.512	0.103	0.103	0.000	0.000	0.000	0.000
103	A	173	SER	0	-0.010	0.006	29.277	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	174	VAL	0	0.023	0.004	29.842	0.008	0.008	0.000	0.000	0.000	0.000
105	A	175	SER	0	-0.079	-0.042	32.134	0.007	0.007	0.000	0.000	0.000	0.000
106	A	176	GLN	0	0.005	0.008	34.115	0.006	0.006	0.000	0.000	0.000	0.000
107	A	177	GLY	0	0.018	0.021	35.108	0.004	0.004	0.000	0.000	0.000	0.000
108	A	178	ARG	1	0.784	0.882	34.595	0.090	0.090	0.000	0.000	0.000	0.000
109	A	179	CYS	0	-0.003	-0.007	31.744	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	180	VAL	0	-0.001	-0.004	26.923	0.005	0.005	0.000	0.000	0.000	0.000
111	A	181	THR	0	0.007	0.019	29.974	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	182	TYR	0	0.000	0.003	28.218	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	183	ASN	0	0.014	-0.003	31.483	0.002	0.002	0.000	0.000	0.000	0.000
114	A	184	PRO	0	0.010	0.025	30.337	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	185	VAL	0	0.024	0.023	31.048	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	186	SER	0	0.016	-0.017	32.136	0.005	0.005	0.000	0.000	0.000	0.000
117	A	187	PRO	0	-0.045	-0.007	34.124	0.000	0.000	0.000	0.000	0.000	0.000
118	A	188	THR	0	-0.014	-0.010	31.995	0.002	0.002	0.000	0.000	0.000	0.000
119	A	189	TYR	0	-0.006	-0.004	27.629	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	190	TYR	0	0.001	0.002	27.139	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	191	SER	0	-0.009	0.006	27.990	0.008	0.008	0.000	0.000	0.000	0.000
122	A	192	THR	0	-0.017	-0.020	29.079	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	193	VAL	0	-0.014	-0.005	26.848	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	194	THR	0	-0.032	-0.029	30.282	0.004	0.004	0.000	0.000	0.000	0.000
125	A	195	LEU	0	-0.019	0.009	30.693	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	196	SER	0	-0.034	-0.025	34.042	0.009	0.009	0.000	0.000	0.000	0.000
127	A	197	THR	0	0.046	0.010	36.221	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	198	CYS	0	-0.010	0.027	35.666	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	199	ASP	-1	-0.805	-0.880	36.645	-0.079	-0.079	0.000	0.000	0.000	0.000
130	A	200	GLY	0	0.016	0.014	33.804	0.002	0.002	0.000	0.000	0.000	0.000
131	A	201	ALA	0	-0.019	0.001	34.749	0.000	0.000	0.000	0.000	0.000	0.000
132	A	202	THR	0	-0.012	-0.016	32.410	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	203	GLU	-1	-0.893	-0.939	34.716	-0.072	-0.072	0.000	0.000	0.000	0.000
134	A	204	PRO	0	0.010	-0.007	35.400	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	205	LEU	0	-0.049	-0.030	35.270	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	206	ARG	1	0.726	0.822	35.351	0.087	0.087	0.000	0.000	0.000	0.000
137	A	207	ASP	-1	-0.717	-0.818	30.951	-0.119	-0.119	0.000	0.000	0.000	0.000
138	A	208	GLN	0	-0.004	-0.032	31.097	0.000	0.000	0.000	0.000	0.000	0.000
139	A	209	THR	0	-0.056	-0.028	28.423	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	210	TRP	0	-0.037	-0.023	23.595	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	211	TYR	0	-0.011	-0.027	21.142	0.005	0.005	0.000	0.000	0.000	0.000
142	A	212	LEU	0	0.001	-0.011	17.849	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	213	ALA	0	0.020	0.024	16.620	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	214	PRO	0	0.040	0.004	11.406	-0.039	-0.039	0.000	0.000	0.000	0.000
145	A	215	PRO	0	-0.005	0.033	8.904	0.098	0.098	0.000	0.000	0.000	0.000
146	A	216	VAL	0	-0.019	-0.015	10.991	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	217	LEU	0	-0.047	-0.024	6.652	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	218	GLU	-1	-0.932	-0.958	6.546	-0.619	-0.619	0.000	0.000	0.000	0.000
149	A	219	ALA	0	-0.012	-0.011	5.516	-0.495	-0.495	0.000	0.000	0.000	0.000
150	A	220	THR	0	-0.022	-0.013	2.722	-1.885	-0.569	0.905	-0.718	-1.503	-0.008
151	A	221	ALA	0	0.016	0.017	5.012	0.082	0.074	-0.001	-0.004	0.013	0.000
152	A	222	VAL	0	0.040	0.014	5.484	0.382	0.382	0.000	0.000	0.000	0.000
153	A	223	ASN	0	-0.060	-0.025	8.288	-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:71:PRO)