FMO DATABASE

FMODB ID: KGV73

Calculation Name: 2F2F-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F2F

Chain ID: C

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	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	154
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1426333.560442
FMO2-HF: Nuclear repulsion	1366119.451596
FMO2-HF: Total energy	-60214.108846
FMO2-MP2: Total energy	-60390.100701

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(C:25:ASP)

Summations of interaction energy for fragment #1(C:25:ASP)

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.
18.966	22.801	0.576	-1.752	-2.657	0.007

Interaction energy analysis for fragmet #1(C:25:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.904 / q_NPA : -0.969

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	C	27	THR	0	-0.015	-0.011	3.235	-9.850	-7.437	0.032	-1.168	-1.277	0.005
4	C	28	THR	0	-0.002	-0.003	5.018	-2.352	-2.223	-0.001	-0.016	-0.111	0.000
5	C	29	TYR	0	-0.041	-0.031	7.193	-3.132	-3.132	0.000	0.000	0.000	0.000
6	C	30	PRO	0	0.017	0.007	5.597	1.092	1.092	0.000	0.000	0.000	0.000
7	C	31	ASP	-1	-0.942	-0.969	6.673	20.712	20.712	0.000	0.000	0.000	0.000
8	C	32	VAL	0	-0.046	-0.016	7.504	-1.256	-1.256	0.000	0.000	0.000	0.000
9	C	33	GLU	-1	-0.964	-0.978	5.725	27.484	27.484	0.000	0.000	0.000	0.000
10	C	34	LEU	0	-0.034	-0.011	2.471	-1.297	-0.028	0.546	-0.567	-1.248	0.002
11	C	35	SER	0	0.014	0.000	5.016	-3.600	-3.576	-0.001	-0.001	-0.021	0.000
12	C	36	PRO	0	-0.039	-0.017	7.801	1.936	1.936	0.000	0.000	0.000	0.000
13	C	37	PRO	0	0.028	0.010	9.898	-0.793	-0.793	0.000	0.000	0.000	0.000
14	C	38	PRO	0	-0.004	0.015	12.284	-1.053	-1.053	0.000	0.000	0.000	0.000
15	C	39	ARG	1	0.943	0.965	15.546	-17.073	-17.073	0.000	0.000	0.000	0.000
16	C	40	ILE	0	0.007	0.005	18.673	-0.437	-0.437	0.000	0.000	0.000	0.000
17	C	41	SER	0	-0.015	-0.012	21.843	-0.140	-0.140	0.000	0.000	0.000	0.000
18	C	42	LEU	0	-0.014	0.009	24.712	-0.041	-0.041	0.000	0.000	0.000	0.000
19	C	43	ARG	1	0.895	0.934	26.793	-10.125	-10.125	0.000	0.000	0.000	0.000
20	C	44	SER	0	0.086	0.061	30.474	0.095	0.095	0.000	0.000	0.000	0.000
21	C	45	LEU	0	-0.018	-0.041	31.942	-0.121	-0.121	0.000	0.000	0.000	0.000
22	C	46	LEU	0	-0.042	0.002	34.815	-0.210	-0.210	0.000	0.000	0.000	0.000
23	C	47	THR	0	0.055	0.026	36.813	-0.099	-0.099	0.000	0.000	0.000	0.000
24	C	48	ALA	0	-0.020	-0.002	34.509	-0.061	-0.061	0.000	0.000	0.000	0.000
25	C	49	GLN	0	0.026	0.026	34.174	0.099	0.099	0.000	0.000	0.000	0.000
26	C	50	PRO	0	-0.065	-0.041	29.657	0.197	0.197	0.000	0.000	0.000	0.000
27	C	51	ILE	0	0.032	0.030	27.568	-0.198	-0.198	0.000	0.000	0.000	0.000
28	C	52	LYS	1	0.879	0.946	28.086	-9.271	-9.271	0.000	0.000	0.000	0.000
29	C	53	ASN	0	-0.007	0.004	24.863	-0.161	-0.161	0.000	0.000	0.000	0.000
30	C	54	ASP	-1	-0.774	-0.861	27.487	11.332	11.332	0.000	0.000	0.000	0.000
31	C	55	HIS	0	-0.015	-0.012	23.636	0.100	0.100	0.000	0.000	0.000	0.000
32	C	56	TYR	0	-0.087	-0.041	22.555	-0.112	-0.112	0.000	0.000	0.000	0.000
33	C	57	ASP	-1	-0.748	-0.873	29.273	8.861	8.861	0.000	0.000	0.000	0.000
34	C	58	SER	0	0.067	0.034	32.067	0.172	0.172	0.000	0.000	0.000	0.000
35	C	59	HIS	0	-0.091	-0.058	33.803	-0.232	-0.232	0.000	0.000	0.000	0.000
36	C	60	ASN	0	-0.031	-0.016	29.339	0.094	0.094	0.000	0.000	0.000	0.000
37	C	61	TYR	0	0.090	0.085	25.626	-0.022	-0.022	0.000	0.000	0.000	0.000
38	C	62	LEU	0	-0.012	0.014	23.687	0.220	0.220	0.000	0.000	0.000	0.000
39	C	63	SER	0	-0.031	-0.064	25.641	0.362	0.362	0.000	0.000	0.000	0.000
40	C	64	THR	0	-0.057	-0.037	27.568	-0.013	-0.013	0.000	0.000	0.000	0.000
41	C	65	HIS	0	-0.115	-0.071	22.189	0.561	0.561	0.000	0.000	0.000	0.000
42	C	66	TRP	0	-0.011	-0.010	21.073	0.230	0.230	0.000	0.000	0.000	0.000
43	C	67	GLU	-1	-0.927	-0.973	14.826	20.387	20.387	0.000	0.000	0.000	0.000
44	C	68	LEU	0	-0.017	-0.002	16.877	-0.251	-0.251	0.000	0.000	0.000	0.000
45	C	69	ILE	0	-0.007	-0.008	12.897	1.461	1.461	0.000	0.000	0.000	0.000
46	C	70	ASP	-1	-0.863	-0.939	13.038	19.756	19.756	0.000	0.000	0.000	0.000
47	C	71	TYR	0	-0.137	-0.122	13.332	1.852	1.852	0.000	0.000	0.000	0.000
48	C	72	LYS	1	0.918	0.935	9.787	-28.688	-28.688	0.000	0.000	0.000	0.000
49	C	73	GLY	0	0.012	0.016	13.623	0.029	0.029	0.000	0.000	0.000	0.000
50	C	74	LYS	1	0.947	0.953	16.219	-18.805	-18.805	0.000	0.000	0.000	0.000
51	C	75	GLU	-1	-0.776	-0.818	18.936	16.102	16.102	0.000	0.000	0.000	0.000
52	C	76	TYR	0	0.016	-0.010	20.505	-0.362	-0.362	0.000	0.000	0.000	0.000
53	C	77	GLU	-1	-0.875	-0.939	20.977	14.556	14.556	0.000	0.000	0.000	0.000
54	C	78	LYS	1	0.911	0.965	24.097	-10.858	-10.858	0.000	0.000	0.000	0.000
55	C	79	LEU	0	-0.014	-0.015	27.174	-0.437	-0.437	0.000	0.000	0.000	0.000
56	C	80	ARG	1	0.857	0.938	21.673	-14.356	-14.356	0.000	0.000	0.000	0.000
57	C	81	ASP	-1	-0.786	-0.886	25.744	10.326	10.326	0.000	0.000	0.000	0.000
58	C	82	GLY	0	-0.020	-0.001	25.603	-0.154	-0.154	0.000	0.000	0.000	0.000
59	C	83	GLY	0	0.006	0.010	24.580	0.126	0.126	0.000	0.000	0.000	0.000
60	C	84	THR	0	-0.031	-0.026	18.335	0.602	0.602	0.000	0.000	0.000	0.000
61	C	85	LEU	0	-0.001	0.001	18.607	-0.351	-0.351	0.000	0.000	0.000	0.000
62	C	86	VAL	0	-0.014	-0.005	17.528	1.071	1.071	0.000	0.000	0.000	0.000
63	C	87	GLN	0	-0.014	-0.002	16.324	0.464	0.464	0.000	0.000	0.000	0.000
64	C	88	PHE	0	0.014	0.015	18.122	0.551	0.551	0.000	0.000	0.000	0.000
65	C	89	LYS	1	0.907	0.950	14.275	-20.400	-20.400	0.000	0.000	0.000	0.000
66	C	90	VAL	0	0.020	0.006	18.741	-0.277	-0.277	0.000	0.000	0.000	0.000
67	C	91	VAL	0	-0.012	-0.013	18.000	1.003	1.003	0.000	0.000	0.000	0.000
68	C	92	GLY	0	0.004	-0.003	17.383	-0.580	-0.580	0.000	0.000	0.000	0.000
69	C	93	ALA	0	0.005	0.007	18.383	-0.409	-0.409	0.000	0.000	0.000	0.000
70	C	94	ALA	0	-0.005	-0.002	17.042	0.672	0.672	0.000	0.000	0.000	0.000
71	C	95	LYS	1	0.918	0.968	17.994	-12.864	-12.864	0.000	0.000	0.000	0.000
72	C	96	CYS	0	-0.012	-0.024	18.619	0.829	0.829	0.000	0.000	0.000	0.000
73	C	97	PHE	0	0.014	0.011	21.327	-0.557	-0.557	0.000	0.000	0.000	0.000
74	C	98	ALA	0	0.055	0.009	23.928	0.433	0.433	0.000	0.000	0.000	0.000
75	C	99	PHE	0	-0.037	0.024	26.478	-0.322	-0.322	0.000	0.000	0.000	0.000
76	C	100	PRO	0	-0.030	-0.021	29.600	-0.166	-0.166	0.000	0.000	0.000	0.000
77	C	101	GLY	0	0.035	0.018	30.133	-0.074	-0.074	0.000	0.000	0.000	0.000
78	C	102	GLU	-1	-0.984	-0.975	30.803	10.190	10.190	0.000	0.000	0.000	0.000
79	C	103	GLY	0	0.040	-0.045	29.646	-0.059	-0.059	0.000	0.000	0.000	0.000
80	C	104	THR	0	-0.118	-0.039	24.098	0.376	0.376	0.000	0.000	0.000	0.000
81	C	105	THR	0	0.031	0.013	23.972	-0.265	-0.265	0.000	0.000	0.000	0.000
82	C	106	ASP	-1	-0.829	-0.924	19.837	16.488	16.488	0.000	0.000	0.000	0.000
83	C	107	CYS	0	-0.038	-0.001	16.848	0.106	0.106	0.000	0.000	0.000	0.000
84	C	108	LYS	1	0.882	0.924	13.637	-20.522	-20.522	0.000	0.000	0.000	0.000
85	C	109	ASP	-1	-0.863	-0.898	18.826	12.581	12.581	0.000	0.000	0.000	0.000
86	C	110	ILE	0	-0.013	-0.004	18.349	-0.190	-0.190	0.000	0.000	0.000	0.000
87	C	111	ASP	-1	-0.831	-0.916	21.144	12.421	12.421	0.000	0.000	0.000	0.000
88	C	112	HIS	0	-0.080	-0.041	24.456	-0.819	-0.819	0.000	0.000	0.000	0.000
89	C	113	THR	0	-0.042	-0.057	20.993	0.118	0.118	0.000	0.000	0.000	0.000
90	C	114	VAL	0	-0.067	-0.003	19.047	0.664	0.664	0.000	0.000	0.000	0.000
91	C	115	PHE	0	-0.003	-0.006	21.512	-0.806	-0.806	0.000	0.000	0.000	0.000
92	C	116	ASN	0	-0.037	-0.038	21.944	1.049	1.049	0.000	0.000	0.000	0.000
93	C	117	LEU	0	0.000	0.007	20.788	-0.663	-0.663	0.000	0.000	0.000	0.000
94	C	118	ILE	0	0.036	0.018	24.213	0.231	0.231	0.000	0.000	0.000	0.000
95	C	119	PRO	0	0.012	0.010	25.546	-0.239	-0.239	0.000	0.000	0.000	0.000
96	C	120	THR	0	0.002	-0.032	27.642	-0.392	-0.392	0.000	0.000	0.000	0.000
97	C	121	ASN	0	-0.038	-0.031	30.675	0.268	0.268	0.000	0.000	0.000	0.000
98	C	122	THR	0	-0.008	-0.016	33.149	-0.004	-0.004	0.000	0.000	0.000	0.000
99	C	123	GLY	0	0.004	0.018	28.975	-0.043	-0.043	0.000	0.000	0.000	0.000
100	C	124	ALA	0	-0.023	0.010	28.590	0.300	0.300	0.000	0.000	0.000	0.000
101	C	125	PHE	0	0.002	0.014	24.412	0.231	0.231	0.000	0.000	0.000	0.000
102	C	126	LEU	0	0.047	0.031	28.653	-0.277	-0.277	0.000	0.000	0.000	0.000
103	C	127	ILE	0	-0.008	-0.010	25.860	0.471	0.471	0.000	0.000	0.000	0.000
104	C	128	LYS	1	0.923	0.964	27.332	-10.811	-10.811	0.000	0.000	0.000	0.000
105	C	129	ASP	-1	-0.730	-0.848	26.450	11.434	11.434	0.000	0.000	0.000	0.000
106	C	130	ALA	0	-0.031	-0.030	23.140	-0.208	-0.208	0.000	0.000	0.000	0.000
107	C	131	LEU	0	-0.005	0.001	25.141	-0.164	-0.164	0.000	0.000	0.000	0.000
108	C	132	LEU	0	-0.051	-0.041	27.326	-0.292	-0.292	0.000	0.000	0.000	0.000
109	C	133	GLY	0	-0.028	0.003	29.350	-0.272	-0.272	0.000	0.000	0.000	0.000
110	C	134	PHE	0	-0.060	-0.044	30.402	-0.435	-0.435	0.000	0.000	0.000	0.000
111	C	135	CYS	0	-0.054	-0.025	31.037	0.426	0.426	0.000	0.000	0.000	0.000
112	C	136	MET	0	0.007	0.022	28.095	-0.192	-0.192	0.000	0.000	0.000	0.000
113	C	137	THR	0	-0.155	-0.137	32.313	0.002	0.002	0.000	0.000	0.000	0.000
114	C	138	SER	0	-0.032	-0.038	35.156	0.040	0.040	0.000	0.000	0.000	0.000
115	C	139	HIS	0	-0.060	-0.043	36.945	-0.012	-0.012	0.000	0.000	0.000	0.000
116	C	140	ASP	-1	-0.879	-0.922	40.055	7.105	7.105	0.000	0.000	0.000	0.000
117	C	141	PHE	0	-0.033	-0.037	39.379	0.246	0.246	0.000	0.000	0.000	0.000
118	C	142	ASP	-1	-0.966	-0.991	37.678	8.110	8.110	0.000	0.000	0.000	0.000
119	C	143	ASP	-1	-0.870	-0.901	38.701	8.095	8.095	0.000	0.000	0.000	0.000
120	C	144	LEU	0	-0.003	0.011	31.477	0.225	0.225	0.000	0.000	0.000	0.000
121	C	145	ARG	1	0.914	0.909	35.715	-7.980	-7.980	0.000	0.000	0.000	0.000
122	C	146	LEU	0	0.017	0.019	30.629	0.219	0.219	0.000	0.000	0.000	0.000
123	C	147	GLU	-1	-0.824	-0.852	34.501	8.056	8.056	0.000	0.000	0.000	0.000
124	C	148	PRO	0	-0.017	-0.003	35.991	0.204	0.204	0.000	0.000	0.000	0.000
125	C	149	CYS	0	0.024	0.017	33.881	-0.131	-0.131	0.000	0.000	0.000	0.000
126	C	150	GLY	0	-0.013	0.007	37.083	-0.059	-0.059	0.000	0.000	0.000	0.000
127	C	151	ILE	0	0.006	0.000	35.407	0.198	0.198	0.000	0.000	0.000	0.000
128	C	152	SER	0	-0.031	-0.028	32.951	0.235	0.235	0.000	0.000	0.000	0.000
129	C	153	VAL	0	0.001	0.000	31.760	-0.362	-0.362	0.000	0.000	0.000	0.000
130	C	154	SER	0	0.039	0.018	32.745	0.005	0.005	0.000	0.000	0.000	0.000
131	C	155	GLY	0	-0.044	-0.017	34.127	-0.237	-0.237	0.000	0.000	0.000	0.000
132	C	156	ARG	1	0.801	0.894	36.601	-8.704	-8.704	0.000	0.000	0.000	0.000
133	C	157	THR	0	-0.016	-0.011	36.791	0.143	0.143	0.000	0.000	0.000	0.000
134	C	158	PHE	0	0.010	0.004	35.521	-0.151	-0.151	0.000	0.000	0.000	0.000
135	C	159	SER	0	0.034	0.020	38.429	0.090	0.090	0.000	0.000	0.000	0.000
136	C	160	LEU	0	0.048	-0.005	36.977	0.170	0.170	0.000	0.000	0.000	0.000
137	C	161	ALA	0	0.040	0.043	36.433	0.190	0.190	0.000	0.000	0.000	0.000
138	C	162	TYR	0	-0.001	-0.017	34.669	0.112	0.112	0.000	0.000	0.000	0.000
139	C	163	GLN	0	-0.077	-0.031	32.548	0.392	0.392	0.000	0.000	0.000	0.000
140	C	164	TRP	0	0.030	0.022	28.686	-0.049	-0.049	0.000	0.000	0.000	0.000
141	C	165	GLY	0	0.025	0.011	28.712	0.062	0.062	0.000	0.000	0.000	0.000
142	C	166	ILE	0	-0.015	-0.007	21.882	0.057	0.057	0.000	0.000	0.000	0.000
143	C	167	LEU	0	-0.020	-0.016	24.780	0.001	0.001	0.000	0.000	0.000	0.000
144	C	168	PRO	0	0.037	0.000	23.581	0.411	0.411	0.000	0.000	0.000	0.000
145	C	169	PRO	0	-0.031	0.002	21.807	-0.342	-0.342	0.000	0.000	0.000	0.000
146	C	170	PHE	0	0.022	0.007	24.641	-0.324	-0.324	0.000	0.000	0.000	0.000
147	C	171	GLY	0	0.047	0.031	27.622	0.229	0.229	0.000	0.000	0.000	0.000
148	C	172	PRO	0	-0.037	0.000	27.545	-0.234	-0.234	0.000	0.000	0.000	0.000
149	C	173	SER	0	0.005	-0.003	26.619	0.373	0.373	0.000	0.000	0.000	0.000
150	C	174	LYS	1	0.952	0.973	25.808	-11.129	-11.129	0.000	0.000	0.000	0.000
151	C	175	ILE	0	0.037	0.023	27.017	0.289	0.289	0.000	0.000	0.000	0.000
152	C	176	LEU	0	0.006	0.002	22.658	-0.061	-0.061	0.000	0.000	0.000	0.000
153	C	177	ARG	1	0.938	0.960	26.830	-9.569	-9.569	0.000	0.000	0.000	0.000
154	C	178	PRO	0	0.046	0.036	27.078	0.143	0.143	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:25:ASP)