FMO DATABASE

FMODB ID: 4JYRN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1426325.608619
FMO2-HF: Nuclear repulsion	1366110.334307
FMO2-HF: Total energy	-60215.274312
FMO2-MP2: Total energy	-60391.212569

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.
26.006	30.455	0.75	-2.164	-3.038	0.011

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 : -0.917 / q_NPA : -0.981

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	-0.016	-0.013	2.898	-10.468	-7.471	0.082	-1.521	-1.559	0.007
4	C	28	THR	0	-0.005	-0.009	4.976	-2.372	-2.258	-0.001	-0.016	-0.097	0.000
5	C	29	TYR	0	-0.045	-0.026	7.147	-3.149	-3.149	0.000	0.000	0.000	0.000
6	C	30	PRO	0	0.014	0.007	5.582	1.090	1.090	0.000	0.000	0.000	0.000
7	C	31	ASP	-1	-0.934	-0.961	6.651	21.258	21.258	0.000	0.000	0.000	0.000
8	C	32	VAL	0	-0.047	-0.024	7.471	-1.387	-1.387	0.000	0.000	0.000	0.000
9	C	33	GLU	-1	-0.963	-0.974	5.716	27.425	27.425	0.000	0.000	0.000	0.000
10	C	34	LEU	0	-0.019	-0.005	2.289	-1.635	-0.315	0.670	-0.625	-1.366	0.004
11	C	35	SER	0	-0.003	-0.004	5.009	-3.677	-3.659	-0.001	-0.002	-0.016	0.000
12	C	36	PRO	0	-0.027	-0.012	7.811	1.843	1.843	0.000	0.000	0.000	0.000
13	C	37	PRO	0	0.027	0.004	9.901	-0.781	-0.781	0.000	0.000	0.000	0.000
14	C	38	PRO	0	-0.008	0.010	12.297	-1.003	-1.003	0.000	0.000	0.000	0.000
15	C	39	ARG	1	0.853	0.919	15.559	-16.805	-16.805	0.000	0.000	0.000	0.000
16	C	40	ILE	0	0.001	0.001	18.683	-0.425	-0.425	0.000	0.000	0.000	0.000
17	C	41	SER	0	0.000	-0.016	21.857	-0.113	-0.113	0.000	0.000	0.000	0.000
18	C	42	LEU	0	-0.024	0.009	24.946	-0.038	-0.038	0.000	0.000	0.000	0.000
19	C	43	ARG	1	0.895	0.944	26.666	-10.031	-10.031	0.000	0.000	0.000	0.000
20	C	44	SER	0	0.095	0.070	30.364	0.087	0.087	0.000	0.000	0.000	0.000
21	C	45	LEU	0	-0.023	-0.044	31.674	-0.111	-0.111	0.000	0.000	0.000	0.000
22	C	46	LEU	0	-0.043	0.001	34.762	-0.212	-0.212	0.000	0.000	0.000	0.000
23	C	47	THR	0	0.052	0.024	36.637	-0.102	-0.102	0.000	0.000	0.000	0.000
24	C	48	ALA	0	-0.028	-0.008	34.504	-0.064	-0.064	0.000	0.000	0.000	0.000
25	C	49	GLN	0	-0.011	-0.010	34.189	0.048	0.048	0.000	0.000	0.000	0.000
26	C	50	PRO	0	-0.084	-0.049	29.507	0.192	0.192	0.000	0.000	0.000	0.000
27	C	51	ILE	0	0.042	0.027	27.329	-0.198	-0.198	0.000	0.000	0.000	0.000
28	C	52	LYS	1	0.868	0.936	27.873	-9.166	-9.166	0.000	0.000	0.000	0.000
29	C	53	ASN	0	-0.008	0.000	24.540	-0.149	-0.149	0.000	0.000	0.000	0.000
30	C	54	ASP	-1	-0.716	-0.826	27.206	11.421	11.421	0.000	0.000	0.000	0.000
31	C	55	HIS	0	-0.031	-0.019	23.661	0.086	0.086	0.000	0.000	0.000	0.000
32	C	56	TYR	0	-0.086	-0.038	22.306	-0.160	-0.160	0.000	0.000	0.000	0.000
33	C	57	ASP	-1	-0.755	-0.874	28.996	8.789	8.789	0.000	0.000	0.000	0.000
34	C	58	SER	0	0.042	0.035	31.936	0.221	0.221	0.000	0.000	0.000	0.000
35	C	59	HIS	0	-0.037	-0.037	33.593	-0.239	-0.239	0.000	0.000	0.000	0.000
36	C	60	ASN	0	-0.046	-0.022	29.023	0.095	0.095	0.000	0.000	0.000	0.000
37	C	61	TYR	0	0.082	0.042	25.872	-0.032	-0.032	0.000	0.000	0.000	0.000
38	C	62	LEU	0	-0.003	0.018	23.686	0.206	0.206	0.000	0.000	0.000	0.000
39	C	63	SER	0	-0.011	-0.010	25.566	0.389	0.389	0.000	0.000	0.000	0.000
40	C	64	THR	0	-0.046	-0.041	27.501	-0.031	-0.031	0.000	0.000	0.000	0.000
41	C	65	HIS	0	-0.094	-0.035	22.157	0.614	0.614	0.000	0.000	0.000	0.000
42	C	66	TRP	0	-0.003	-0.013	20.850	0.251	0.251	0.000	0.000	0.000	0.000
43	C	67	GLU	-1	-0.845	-0.906	15.236	19.355	19.355	0.000	0.000	0.000	0.000
44	C	68	LEU	0	0.000	-0.001	16.781	-0.215	-0.215	0.000	0.000	0.000	0.000
45	C	69	ILE	0	0.010	-0.001	12.491	1.337	1.337	0.000	0.000	0.000	0.000
46	C	70	ASP	-1	-0.798	-0.888	12.204	23.166	23.166	0.000	0.000	0.000	0.000
47	C	71	TYR	0	-0.040	-0.034	13.538	1.648	1.648	0.000	0.000	0.000	0.000
48	C	72	LYS	1	0.814	0.871	9.929	-27.439	-27.439	0.000	0.000	0.000	0.000
49	C	73	GLY	0	0.006	0.021	13.795	-0.073	-0.073	0.000	0.000	0.000	0.000
50	C	74	LYS	1	0.835	0.879	16.447	-18.104	-18.104	0.000	0.000	0.000	0.000
51	C	75	GLU	-1	-0.804	-0.877	19.249	15.950	15.950	0.000	0.000	0.000	0.000
52	C	76	TYR	0	-0.008	-0.039	20.769	-0.365	-0.365	0.000	0.000	0.000	0.000
53	C	77	GLU	-1	-0.823	-0.892	20.600	14.756	14.756	0.000	0.000	0.000	0.000
54	C	78	LYS	1	0.927	0.967	24.225	-11.123	-11.123	0.000	0.000	0.000	0.000
55	C	79	LEU	0	-0.012	-0.005	27.329	-0.403	-0.403	0.000	0.000	0.000	0.000
56	C	80	ARG	1	0.849	0.921	21.627	-14.368	-14.368	0.000	0.000	0.000	0.000
57	C	81	ASP	-1	-0.745	-0.828	25.915	10.206	10.206	0.000	0.000	0.000	0.000
58	C	82	GLY	0	-0.005	0.004	25.605	-0.168	-0.168	0.000	0.000	0.000	0.000
59	C	83	GLY	0	0.007	0.015	24.582	0.115	0.115	0.000	0.000	0.000	0.000
60	C	84	THR	0	-0.050	-0.031	18.404	0.615	0.615	0.000	0.000	0.000	0.000
61	C	85	LEU	0	0.015	0.009	18.837	-0.348	-0.348	0.000	0.000	0.000	0.000
62	C	86	VAL	0	-0.033	-0.019	17.537	1.098	1.098	0.000	0.000	0.000	0.000
63	C	87	GLN	0	0.004	0.001	16.377	0.527	0.527	0.000	0.000	0.000	0.000
64	C	88	PHE	0	0.007	0.011	18.007	0.557	0.557	0.000	0.000	0.000	0.000
65	C	89	LYS	1	0.875	0.904	13.962	-20.069	-20.069	0.000	0.000	0.000	0.000
66	C	90	VAL	0	0.034	0.012	18.499	-0.256	-0.256	0.000	0.000	0.000	0.000
67	C	91	VAL	0	-0.011	-0.008	18.047	0.988	0.988	0.000	0.000	0.000	0.000
68	C	92	GLY	0	0.004	-0.001	17.087	-0.576	-0.576	0.000	0.000	0.000	0.000
69	C	93	ALA	0	0.002	0.005	17.998	-0.429	-0.429	0.000	0.000	0.000	0.000
70	C	94	ALA	0	-0.038	-0.017	17.274	0.649	0.649	0.000	0.000	0.000	0.000
71	C	95	LYS	1	0.877	0.919	18.234	-12.487	-12.487	0.000	0.000	0.000	0.000
72	C	96	CYS	0	-0.008	0.019	18.676	0.835	0.835	0.000	0.000	0.000	0.000
73	C	97	PHE	0	0.025	0.017	21.392	-0.518	-0.518	0.000	0.000	0.000	0.000
74	C	98	ALA	0	0.045	0.005	24.073	0.428	0.428	0.000	0.000	0.000	0.000
75	C	99	PHE	0	-0.031	0.001	26.722	-0.316	-0.316	0.000	0.000	0.000	0.000
76	C	100	PRO	0	-0.019	-0.014	29.821	-0.179	-0.179	0.000	0.000	0.000	0.000
77	C	101	GLY	0	0.042	0.026	30.172	-0.070	-0.070	0.000	0.000	0.000	0.000
78	C	102	GLU	-1	-0.940	-0.949	30.909	10.220	10.220	0.000	0.000	0.000	0.000
79	C	103	GLY	0	-0.022	-0.042	29.599	-0.075	-0.075	0.000	0.000	0.000	0.000
80	C	104	THR	0	-0.116	-0.076	24.124	0.334	0.334	0.000	0.000	0.000	0.000
81	C	105	THR	0	0.059	0.036	24.396	-0.252	-0.252	0.000	0.000	0.000	0.000
82	C	106	ASP	-1	-0.775	-0.877	19.877	16.728	16.728	0.000	0.000	0.000	0.000
83	C	107	CYS	0	-0.046	-0.018	17.151	0.062	0.062	0.000	0.000	0.000	0.000
84	C	108	LYS	1	0.831	0.879	15.385	-17.869	-17.869	0.000	0.000	0.000	0.000
85	C	109	ASP	-1	-0.881	-0.905	19.063	12.446	12.446	0.000	0.000	0.000	0.000
86	C	110	ILE	0	0.011	0.001	18.432	-0.219	-0.219	0.000	0.000	0.000	0.000
87	C	111	ASP	-1	-0.822	-0.891	21.378	12.349	12.349	0.000	0.000	0.000	0.000
88	C	112	HIS	0	-0.082	-0.047	24.695	-0.845	-0.845	0.000	0.000	0.000	0.000
89	C	113	THR	0	-0.051	-0.049	21.211	0.147	0.147	0.000	0.000	0.000	0.000
90	C	114	VAL	0	-0.059	-0.002	19.207	0.619	0.619	0.000	0.000	0.000	0.000
91	C	115	PHE	0	-0.004	-0.002	21.723	-0.803	-0.803	0.000	0.000	0.000	0.000
92	C	116	ASN	0	-0.031	-0.040	22.115	1.117	1.117	0.000	0.000	0.000	0.000
93	C	117	LEU	0	-0.006	0.007	20.738	-0.622	-0.622	0.000	0.000	0.000	0.000
94	C	118	ILE	0	0.035	0.019	24.288	0.249	0.249	0.000	0.000	0.000	0.000
95	C	119	PRO	0	0.011	0.011	25.571	-0.236	-0.236	0.000	0.000	0.000	0.000
96	C	120	THR	0	0.014	-0.016	27.783	-0.401	-0.401	0.000	0.000	0.000	0.000
97	C	121	ASN	0	-0.032	-0.026	30.824	0.226	0.226	0.000	0.000	0.000	0.000
98	C	122	THR	0	0.000	-0.008	33.220	-0.011	-0.011	0.000	0.000	0.000	0.000
99	C	123	GLY	0	0.002	0.015	29.004	-0.041	-0.041	0.000	0.000	0.000	0.000
100	C	124	ALA	0	-0.027	0.005	28.618	0.295	0.295	0.000	0.000	0.000	0.000
101	C	125	PHE	0	-0.018	-0.007	24.300	0.237	0.237	0.000	0.000	0.000	0.000
102	C	126	LEU	0	0.045	0.033	28.703	-0.271	-0.271	0.000	0.000	0.000	0.000
103	C	127	ILE	0	-0.018	-0.017	25.529	0.476	0.476	0.000	0.000	0.000	0.000
104	C	128	LYS	1	0.872	0.923	27.371	-10.765	-10.765	0.000	0.000	0.000	0.000
105	C	129	ASP	-1	-0.729	-0.861	26.600	11.386	11.386	0.000	0.000	0.000	0.000
106	C	130	ALA	0	-0.030	-0.029	23.362	-0.208	-0.208	0.000	0.000	0.000	0.000
107	C	131	LEU	0	-0.019	-0.003	25.363	-0.176	-0.176	0.000	0.000	0.000	0.000
108	C	132	LEU	0	-0.046	-0.035	27.536	-0.276	-0.276	0.000	0.000	0.000	0.000
109	C	133	GLY	0	-0.022	0.008	29.566	-0.270	-0.270	0.000	0.000	0.000	0.000
110	C	134	PHE	0	-0.064	-0.047	30.616	-0.412	-0.412	0.000	0.000	0.000	0.000
111	C	135	CYS	0	-0.021	-0.019	31.254	0.454	0.454	0.000	0.000	0.000	0.000
112	C	136	MET	0	0.010	0.019	28.144	-0.176	-0.176	0.000	0.000	0.000	0.000
113	C	137	THR	0	-0.084	-0.066	32.278	0.062	0.062	0.000	0.000	0.000	0.000
114	C	138	SER	0	-0.024	-0.021	35.041	0.039	0.039	0.000	0.000	0.000	0.000
115	C	139	HIS	0	-0.054	-0.036	36.860	-0.046	-0.046	0.000	0.000	0.000	0.000
116	C	140	ASP	-1	-0.864	-0.922	39.941	7.072	7.072	0.000	0.000	0.000	0.000
117	C	141	PHE	0	-0.041	-0.037	39.197	0.240	0.240	0.000	0.000	0.000	0.000
118	C	142	ASP	-1	-0.920	-0.950	37.472	8.152	8.152	0.000	0.000	0.000	0.000
119	C	143	ASP	-1	-0.846	-0.894	38.520	8.056	8.056	0.000	0.000	0.000	0.000
120	C	144	LEU	0	-0.020	-0.014	31.200	0.224	0.224	0.000	0.000	0.000	0.000
121	C	145	ARG	1	0.846	0.891	35.613	-7.957	-7.957	0.000	0.000	0.000	0.000
122	C	146	LEU	0	0.000	0.026	31.200	0.197	0.197	0.000	0.000	0.000	0.000
123	C	147	GLU	-1	-0.801	-0.867	34.680	8.009	8.009	0.000	0.000	0.000	0.000
124	C	148	PRO	0	-0.002	0.000	36.187	0.202	0.202	0.000	0.000	0.000	0.000
125	C	149	CYS	0	0.013	0.022	34.331	-0.133	-0.133	0.000	0.000	0.000	0.000
126	C	150	GLY	0	0.001	0.006	37.257	-0.056	-0.056	0.000	0.000	0.000	0.000
127	C	151	ILE	0	0.000	-0.006	35.571	0.188	0.188	0.000	0.000	0.000	0.000
128	C	152	SER	0	-0.036	-0.053	32.788	0.236	0.236	0.000	0.000	0.000	0.000
129	C	153	VAL	0	-0.003	0.003	31.966	-0.352	-0.352	0.000	0.000	0.000	0.000
130	C	154	SER	0	0.034	0.022	32.408	-0.012	-0.012	0.000	0.000	0.000	0.000
131	C	155	GLY	0	-0.035	-0.017	34.101	-0.235	-0.235	0.000	0.000	0.000	0.000
132	C	156	ARG	1	0.802	0.898	36.616	-8.649	-8.649	0.000	0.000	0.000	0.000
133	C	157	THR	0	0.007	0.006	36.894	0.160	0.160	0.000	0.000	0.000	0.000
134	C	158	PHE	0	-0.004	-0.009	35.905	-0.147	-0.147	0.000	0.000	0.000	0.000
135	C	159	SER	0	0.022	0.012	38.493	0.088	0.088	0.000	0.000	0.000	0.000
136	C	160	LEU	0	0.052	-0.001	37.113	0.170	0.170	0.000	0.000	0.000	0.000
137	C	161	ALA	0	0.035	0.038	36.411	0.186	0.186	0.000	0.000	0.000	0.000
138	C	162	TYR	0	-0.062	-0.062	34.794	0.131	0.131	0.000	0.000	0.000	0.000
139	C	163	GLN	0	-0.074	-0.026	32.571	0.399	0.399	0.000	0.000	0.000	0.000
140	C	164	TRP	0	0.020	0.014	28.672	-0.046	-0.046	0.000	0.000	0.000	0.000
141	C	165	GLY	0	0.029	0.012	28.734	0.065	0.065	0.000	0.000	0.000	0.000
142	C	166	ILE	0	-0.025	-0.010	21.913	0.070	0.070	0.000	0.000	0.000	0.000
143	C	167	LEU	0	-0.003	-0.007	24.800	0.021	0.021	0.000	0.000	0.000	0.000
144	C	168	PRO	0	0.031	-0.002	23.588	0.394	0.394	0.000	0.000	0.000	0.000
145	C	169	PRO	0	-0.024	0.004	21.769	-0.331	-0.331	0.000	0.000	0.000	0.000
146	C	170	PHE	0	0.015	-0.003	24.648	-0.315	-0.315	0.000	0.000	0.000	0.000
147	C	171	GLY	0	0.047	0.027	27.625	0.220	0.220	0.000	0.000	0.000	0.000
148	C	172	PRO	0	-0.041	-0.001	27.571	-0.216	-0.216	0.000	0.000	0.000	0.000
149	C	173	SER	0	0.014	0.001	26.619	0.360	0.360	0.000	0.000	0.000	0.000
150	C	174	LYS	1	0.936	0.959	26.085	-10.957	-10.957	0.000	0.000	0.000	0.000
151	C	175	ILE	0	0.044	0.025	27.012	0.302	0.302	0.000	0.000	0.000	0.000
152	C	176	LEU	0	0.015	0.018	22.790	-0.075	-0.075	0.000	0.000	0.000	0.000
153	C	177	ARG	1	0.920	0.941	26.824	-9.671	-9.671	0.000	0.000	0.000	0.000
154	C	178	PRO	0	0.056	0.046	27.086	0.153	0.153	0.000	0.000	0.000	0.000

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