FMO DATABASE

FMODB ID: 5J5ZZ

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:

Apendix: None

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	154
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1426982.107279
FMO2-HF: Nuclear repulsion	1366766.313399
FMO2-HF: Total energy	-60215.79388
FMO2-MP2: Total energy	-60391.705657

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.
28.355	32.518	1.797	-2.428	-3.532	0.012

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 : -0.891 / q_NPA : -0.966

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	-0.039	-0.022	2.899	-10.021	-7.413	0.091	-1.308	-1.392	0.004
4	C	28	THR	0	-0.022	-0.023	4.581	-2.354	-2.235	-0.001	-0.018	-0.100	0.000
5	C	29	TYR	0	-0.024	-0.008	6.900	-3.154	-3.154	0.000	0.000	0.000	0.000
6	C	30	PRO	0	0.005	0.000	5.826	1.444	1.444	0.000	0.000	0.000	0.000
7	C	31	ASP	-1	-0.912	-0.954	6.903	21.809	21.809	0.000	0.000	0.000	0.000
8	C	32	VAL	0	-0.053	-0.029	6.905	-1.333	-1.333	0.000	0.000	0.000	0.000
9	C	33	GLU	-1	-0.948	-0.968	5.454	27.245	27.245	0.000	0.000	0.000	0.000
10	C	34	LEU	0	-0.029	-0.016	2.135	-1.827	-0.426	1.708	-1.099	-2.009	0.008
11	C	35	SER	0	-0.011	-0.003	4.896	-2.376	-2.341	-0.001	-0.003	-0.031	0.000
12	C	36	PRO	0	-0.017	-0.004	7.575	1.751	1.751	0.000	0.000	0.000	0.000
13	C	37	PRO	0	0.014	-0.005	9.646	-0.890	-0.890	0.000	0.000	0.000	0.000
14	C	38	PRO	0	-0.009	0.012	11.975	-1.006	-1.006	0.000	0.000	0.000	0.000
15	C	39	ARG	1	0.858	0.919	15.249	-16.691	-16.691	0.000	0.000	0.000	0.000
16	C	40	ILE	0	-0.024	-0.016	18.145	-0.438	-0.438	0.000	0.000	0.000	0.000
17	C	41	SER	0	-0.008	-0.030	21.395	-0.066	-0.066	0.000	0.000	0.000	0.000
18	C	42	LEU	0	-0.026	0.012	24.633	-0.176	-0.176	0.000	0.000	0.000	0.000
19	C	43	ARG	1	0.870	0.929	26.204	-10.067	-10.067	0.000	0.000	0.000	0.000
20	C	44	SER	0	0.092	0.057	29.971	0.101	0.101	0.000	0.000	0.000	0.000
21	C	45	LEU	0	-0.026	-0.036	31.239	-0.143	-0.143	0.000	0.000	0.000	0.000
22	C	46	LEU	0	-0.043	-0.003	34.501	-0.215	-0.215	0.000	0.000	0.000	0.000
23	C	47	THR	0	0.053	0.027	36.652	-0.111	-0.111	0.000	0.000	0.000	0.000
24	C	48	ALA	0	-0.033	-0.006	34.141	-0.047	-0.047	0.000	0.000	0.000	0.000
25	C	49	GLN	0	0.006	0.001	33.500	0.096	0.096	0.000	0.000	0.000	0.000
26	C	50	PRO	0	-0.077	-0.045	29.405	0.180	0.180	0.000	0.000	0.000	0.000
27	C	51	ILE	0	0.043	0.024	27.281	-0.219	-0.219	0.000	0.000	0.000	0.000
28	C	52	LYS	1	0.848	0.918	27.906	-9.313	-9.313	0.000	0.000	0.000	0.000
29	C	53	ASN	0	-0.031	-0.017	24.588	-0.046	-0.046	0.000	0.000	0.000	0.000
30	C	54	ASP	-1	-0.702	-0.823	26.947	11.445	11.445	0.000	0.000	0.000	0.000
31	C	55	HIS	0	-0.038	-0.018	23.284	0.043	0.043	0.000	0.000	0.000	0.000
32	C	56	TYR	0	-0.080	-0.049	21.872	-0.073	-0.073	0.000	0.000	0.000	0.000
33	C	57	ASP	-1	-0.785	-0.887	28.620	8.817	8.817	0.000	0.000	0.000	0.000
34	C	58	SER	0	0.034	0.024	31.782	0.237	0.237	0.000	0.000	0.000	0.000
35	C	59	HIS	0	-0.040	-0.044	33.602	-0.170	-0.170	0.000	0.000	0.000	0.000
36	C	60	ASN	0	-0.019	0.006	28.870	0.108	0.108	0.000	0.000	0.000	0.000
37	C	61	TYR	0	0.068	0.032	25.939	-0.034	-0.034	0.000	0.000	0.000	0.000
38	C	62	LEU	0	0.011	0.020	23.726	0.215	0.215	0.000	0.000	0.000	0.000
39	C	63	SER	0	0.010	0.019	25.651	0.341	0.341	0.000	0.000	0.000	0.000
40	C	64	THR	0	-0.026	-0.032	27.451	-0.089	-0.089	0.000	0.000	0.000	0.000
41	C	65	HIS	0	-0.083	-0.027	22.153	0.665	0.665	0.000	0.000	0.000	0.000
42	C	66	TRP	0	-0.007	-0.015	20.788	0.177	0.177	0.000	0.000	0.000	0.000
43	C	67	GLU	-1	-0.829	-0.906	15.180	18.718	18.718	0.000	0.000	0.000	0.000
44	C	68	LEU	0	0.000	0.006	16.841	0.049	0.049	0.000	0.000	0.000	0.000
45	C	69	ILE	0	0.008	0.003	12.162	1.249	1.249	0.000	0.000	0.000	0.000
46	C	70	ASP	-1	-0.794	-0.882	12.110	22.673	22.673	0.000	0.000	0.000	0.000
47	C	71	TYR	0	-0.053	-0.050	13.436	1.745	1.745	0.000	0.000	0.000	0.000
48	C	72	LYS	1	0.810	0.870	9.742	-26.908	-26.908	0.000	0.000	0.000	0.000
49	C	73	GLY	0	0.012	0.027	14.197	-0.143	-0.143	0.000	0.000	0.000	0.000
50	C	74	LYS	1	0.821	0.868	16.799	-17.644	-17.644	0.000	0.000	0.000	0.000
51	C	75	GLU	-1	-0.758	-0.858	19.878	15.562	15.562	0.000	0.000	0.000	0.000
52	C	76	TYR	0	-0.027	-0.042	21.214	-0.410	-0.410	0.000	0.000	0.000	0.000
53	C	77	GLU	-1	-0.834	-0.890	20.761	14.394	14.394	0.000	0.000	0.000	0.000
54	C	78	LYS	1	0.889	0.949	24.341	-11.392	-11.392	0.000	0.000	0.000	0.000
55	C	79	LEU	0	-0.025	-0.007	27.321	-0.460	-0.460	0.000	0.000	0.000	0.000
56	C	80	ARG	1	0.839	0.902	21.467	-14.007	-14.007	0.000	0.000	0.000	0.000
57	C	81	ASP	-1	-0.770	-0.840	25.840	10.058	10.058	0.000	0.000	0.000	0.000
58	C	82	GLY	0	0.008	0.005	26.228	-0.169	-0.169	0.000	0.000	0.000	0.000
59	C	83	GLY	0	0.004	0.017	24.554	0.236	0.236	0.000	0.000	0.000	0.000
60	C	84	THR	0	-0.046	-0.019	18.313	0.565	0.565	0.000	0.000	0.000	0.000
61	C	85	LEU	0	0.018	0.015	18.671	-0.380	-0.380	0.000	0.000	0.000	0.000
62	C	86	VAL	0	-0.025	-0.010	17.478	1.053	1.053	0.000	0.000	0.000	0.000
63	C	87	GLN	0	-0.008	-0.012	16.578	0.492	0.492	0.000	0.000	0.000	0.000
64	C	88	PHE	0	0.009	0.003	17.838	0.626	0.626	0.000	0.000	0.000	0.000
65	C	89	LYS	1	0.913	0.937	13.583	-19.952	-19.952	0.000	0.000	0.000	0.000
66	C	90	VAL	0	0.023	0.010	18.183	-0.401	-0.401	0.000	0.000	0.000	0.000
67	C	91	VAL	0	-0.004	-0.006	18.113	0.947	0.947	0.000	0.000	0.000	0.000
68	C	92	GLY	0	0.002	0.005	17.021	-0.609	-0.609	0.000	0.000	0.000	0.000
69	C	93	ALA	0	-0.022	0.005	17.941	-0.065	-0.065	0.000	0.000	0.000	0.000
70	C	94	ALA	0	-0.013	-0.018	17.018	0.830	0.830	0.000	0.000	0.000	0.000
71	C	95	LYS	1	0.837	0.905	18.007	-12.443	-12.443	0.000	0.000	0.000	0.000
72	C	96	CYS	0	-0.040	-0.012	18.703	0.962	0.962	0.000	0.000	0.000	0.000
73	C	97	PHE	0	0.035	0.013	21.188	-0.450	-0.450	0.000	0.000	0.000	0.000
74	C	98	ALA	0	0.054	0.010	23.916	0.426	0.426	0.000	0.000	0.000	0.000
75	C	99	PHE	0	0.006	0.020	26.611	-0.276	-0.276	0.000	0.000	0.000	0.000
76	C	100	PRO	0	-0.048	-0.025	29.791	-0.200	-0.200	0.000	0.000	0.000	0.000
77	C	101	GLY	0	-0.018	0.003	29.875	-0.119	-0.119	0.000	0.000	0.000	0.000
78	C	102	GLU	-1	-0.894	-0.944	30.744	10.192	10.192	0.000	0.000	0.000	0.000
79	C	103	GLY	0	-0.037	-0.036	29.263	-0.087	-0.087	0.000	0.000	0.000	0.000
80	C	104	THR	0	-0.094	-0.064	23.942	0.436	0.436	0.000	0.000	0.000	0.000
81	C	105	THR	0	0.023	0.024	24.303	-0.140	-0.140	0.000	0.000	0.000	0.000
82	C	106	ASP	-1	-0.776	-0.873	19.897	16.856	16.856	0.000	0.000	0.000	0.000
83	C	107	CYS	0	-0.029	-0.019	16.632	-0.038	-0.038	0.000	0.000	0.000	0.000
84	C	108	LYS	1	0.843	0.900	15.944	-17.227	-17.227	0.000	0.000	0.000	0.000
85	C	109	ASP	-1	-0.808	-0.863	19.143	12.097	12.097	0.000	0.000	0.000	0.000
86	C	110	ILE	0	0.007	0.002	18.845	-0.210	-0.210	0.000	0.000	0.000	0.000
87	C	111	ASP	-1	-0.826	-0.897	21.783	12.240	12.240	0.000	0.000	0.000	0.000
88	C	112	HIS	0	-0.096	-0.052	25.072	-0.858	-0.858	0.000	0.000	0.000	0.000
89	C	113	THR	0	-0.032	-0.035	21.444	0.124	0.124	0.000	0.000	0.000	0.000
90	C	114	VAL	0	-0.075	-0.014	19.535	0.488	0.488	0.000	0.000	0.000	0.000
91	C	115	PHE	0	-0.017	-0.012	21.685	-0.816	-0.816	0.000	0.000	0.000	0.000
92	C	116	ASN	0	-0.022	-0.041	22.063	1.102	1.102	0.000	0.000	0.000	0.000
93	C	117	LEU	0	-0.015	0.005	20.618	-0.617	-0.617	0.000	0.000	0.000	0.000
94	C	118	ILE	0	0.040	0.015	24.318	0.240	0.240	0.000	0.000	0.000	0.000
95	C	119	PRO	0	-0.004	0.008	25.401	-0.207	-0.207	0.000	0.000	0.000	0.000
96	C	120	THR	0	0.013	-0.008	27.419	-0.381	-0.381	0.000	0.000	0.000	0.000
97	C	121	ASN	0	-0.027	-0.025	30.425	0.174	0.174	0.000	0.000	0.000	0.000
98	C	122	THR	0	-0.011	-0.008	32.877	-0.029	-0.029	0.000	0.000	0.000	0.000
99	C	123	GLY	0	-0.022	0.001	28.593	-0.041	-0.041	0.000	0.000	0.000	0.000
100	C	124	ALA	0	-0.010	0.007	27.865	0.339	0.339	0.000	0.000	0.000	0.000
101	C	125	PHE	0	-0.012	-0.006	23.300	0.174	0.174	0.000	0.000	0.000	0.000
102	C	126	LEU	0	0.064	0.039	28.297	-0.271	-0.271	0.000	0.000	0.000	0.000
103	C	127	ILE	0	-0.034	-0.017	25.589	0.517	0.517	0.000	0.000	0.000	0.000
104	C	128	LYS	1	0.861	0.931	27.239	-10.698	-10.698	0.000	0.000	0.000	0.000
105	C	129	ASP	-1	-0.716	-0.860	26.598	11.277	11.277	0.000	0.000	0.000	0.000
106	C	130	ALA	0	-0.010	-0.010	23.744	-0.145	-0.145	0.000	0.000	0.000	0.000
107	C	131	LEU	0	-0.002	0.011	25.725	-0.073	-0.073	0.000	0.000	0.000	0.000
108	C	132	LEU	0	-0.052	-0.045	28.051	-0.257	-0.257	0.000	0.000	0.000	0.000
109	C	133	GLY	0	0.007	0.017	29.725	-0.282	-0.282	0.000	0.000	0.000	0.000
110	C	134	PHE	0	-0.025	-0.033	30.703	-0.327	-0.327	0.000	0.000	0.000	0.000
111	C	135	CYS	0	-0.050	-0.035	31.315	0.366	0.366	0.000	0.000	0.000	0.000
112	C	136	MET	0	0.018	0.017	27.933	-0.152	-0.152	0.000	0.000	0.000	0.000
113	C	137	THR	0	-0.090	-0.071	31.982	0.068	0.068	0.000	0.000	0.000	0.000
114	C	138	SER	0	-0.030	-0.021	35.001	0.064	0.064	0.000	0.000	0.000	0.000
115	C	139	HIS	0	-0.025	-0.016	36.942	-0.064	-0.064	0.000	0.000	0.000	0.000
116	C	140	ASP	-1	-0.865	-0.924	40.092	7.020	7.020	0.000	0.000	0.000	0.000
117	C	141	PHE	0	-0.039	-0.037	39.050	0.254	0.254	0.000	0.000	0.000	0.000
118	C	142	ASP	-1	-0.912	-0.946	37.379	8.088	8.088	0.000	0.000	0.000	0.000
119	C	143	ASP	-1	-0.868	-0.904	38.079	8.092	8.092	0.000	0.000	0.000	0.000
120	C	144	LEU	0	-0.020	-0.009	31.074	0.230	0.230	0.000	0.000	0.000	0.000
121	C	145	ARG	1	0.846	0.894	35.444	-7.914	-7.914	0.000	0.000	0.000	0.000
122	C	146	LEU	0	0.018	0.013	31.116	0.272	0.272	0.000	0.000	0.000	0.000
123	C	147	GLU	-1	-0.805	-0.861	34.497	7.978	7.978	0.000	0.000	0.000	0.000
124	C	148	PRO	0	-0.018	-0.015	35.969	0.217	0.217	0.000	0.000	0.000	0.000
125	C	149	CYS	0	0.038	0.060	33.966	-0.153	-0.153	0.000	0.000	0.000	0.000
126	C	150	GLY	0	0.002	0.002	37.179	-0.168	-0.168	0.000	0.000	0.000	0.000
127	C	151	ILE	0	-0.011	-0.013	35.530	0.213	0.213	0.000	0.000	0.000	0.000
128	C	152	SER	0	-0.030	-0.040	32.643	0.223	0.223	0.000	0.000	0.000	0.000
129	C	153	VAL	0	-0.013	-0.010	31.640	-0.364	-0.364	0.000	0.000	0.000	0.000
130	C	154	SER	0	0.027	0.014	31.815	0.006	0.006	0.000	0.000	0.000	0.000
131	C	155	GLY	0	-0.035	-0.019	33.687	-0.241	-0.241	0.000	0.000	0.000	0.000
132	C	156	ARG	1	0.788	0.892	36.181	-8.588	-8.588	0.000	0.000	0.000	0.000
133	C	157	THR	0	0.011	0.010	36.570	0.164	0.164	0.000	0.000	0.000	0.000
134	C	158	PHE	0	0.006	-0.001	35.783	-0.148	-0.148	0.000	0.000	0.000	0.000
135	C	159	SER	0	0.026	0.011	37.992	0.121	0.121	0.000	0.000	0.000	0.000
136	C	160	LEU	0	0.046	-0.001	36.568	0.171	0.171	0.000	0.000	0.000	0.000
137	C	161	ALA	0	0.028	0.034	36.112	0.170	0.170	0.000	0.000	0.000	0.000
138	C	162	TYR	0	-0.060	-0.062	34.770	0.083	0.083	0.000	0.000	0.000	0.000
139	C	163	GLN	0	-0.066	-0.028	32.290	0.407	0.407	0.000	0.000	0.000	0.000
140	C	164	TRP	0	0.012	0.004	28.495	-0.036	-0.036	0.000	0.000	0.000	0.000
141	C	165	GLY	0	0.023	0.002	28.217	0.105	0.105	0.000	0.000	0.000	0.000
142	C	166	ILE	0	-0.003	0.001	21.356	0.098	0.098	0.000	0.000	0.000	0.000
143	C	167	LEU	0	0.000	0.003	24.611	-0.077	-0.077	0.000	0.000	0.000	0.000
144	C	168	PRO	0	0.022	-0.008	23.219	0.410	0.410	0.000	0.000	0.000	0.000
145	C	169	PRO	0	-0.018	0.011	21.241	-0.356	-0.356	0.000	0.000	0.000	0.000
146	C	170	PHE	0	0.010	-0.002	24.167	-0.287	-0.287	0.000	0.000	0.000	0.000
147	C	171	GLY	0	0.056	0.020	27.379	0.214	0.214	0.000	0.000	0.000	0.000
148	C	172	PRO	0	-0.043	0.002	27.824	-0.228	-0.228	0.000	0.000	0.000	0.000
149	C	173	SER	0	0.008	0.001	26.715	0.377	0.377	0.000	0.000	0.000	0.000
150	C	174	LYS	1	0.932	0.947	26.396	-10.909	-10.909	0.000	0.000	0.000	0.000
151	C	175	ILE	0	0.036	0.028	26.989	0.334	0.334	0.000	0.000	0.000	0.000
152	C	176	LEU	0	0.043	0.036	22.825	-0.031	-0.031	0.000	0.000	0.000	0.000
153	C	177	ARG	1	0.894	0.918	26.818	-9.752	-9.752	0.000	0.000	0.000	0.000
154	C	178	PRO	0	0.065	0.057	26.972	0.154	0.154	0.000	0.000	0.000	0.000

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