FMO DATABASE

FMODB ID: Z6L9N

Calculation Name: 2R0F-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R0F

Chain ID: B

ChEMBL ID:

UniProt ID: Q206Z5

Base Structure: X-ray

Registration Date: 2023-06-22

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	163
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1696002.88108
FMO2-HF: Nuclear repulsion	1631120.313812
FMO2-HF: Total energy	-64882.567268
FMO2-MP2: Total energy	-65073.301672

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-10.377	-9.814	20.112	-7.844	-12.829	-0.061

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.058 / q_NPA : -0.028

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	B	3	HIS	0	0.024	0.006	2.461	-3.624	1.172	1.601	-2.188	-4.209	-0.014
4	B	4	ILE	0	0.000	0.003	6.109	-0.097	-0.059	-0.001	-0.003	-0.033	0.000
5	B	5	LEU	0	-0.026	-0.009	9.596	-0.198	-0.198	0.000	0.000	0.000	0.000
6	B	6	ARG	1	0.981	0.995	11.245	0.094	0.094	0.000	0.000	0.000	0.000
7	B	7	LEU	0	0.036	0.036	15.117	-0.069	-0.069	0.000	0.000	0.000	0.000
8	B	8	GLU	-1	-0.880	-0.944	18.268	-0.211	-0.211	0.000	0.000	0.000	0.000
9	B	9	SER	0	-0.097	-0.059	14.431	-0.016	-0.016	0.000	0.000	0.000	0.000
10	B	10	THR	0	-0.022	-0.042	12.573	0.010	0.010	0.000	0.000	0.000	0.000
11	B	11	VAL	0	-0.015	0.002	6.971	0.073	0.073	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.849	-0.916	7.613	-1.175	-1.175	0.000	0.000	0.000	0.000
13	B	13	LEU	0	-0.026	-0.013	4.960	-0.330	-0.330	0.000	0.000	0.000	0.000
14	B	14	SER	0	-0.013	-0.024	2.150	0.887	-5.650	13.235	-2.356	-4.341	-0.018
15	B	15	GLU	-1	-0.887	-0.945	4.242	-1.390	-1.066	0.002	-0.116	-0.210	0.000
16	B	16	PRO	0	-0.016	-0.003	6.956	-0.262	-0.262	0.000	0.000	0.000	0.000
17	B	17	LEU	0	-0.027	0.013	7.303	-0.078	-0.078	0.000	0.000	0.000	0.000
18	B	18	LYS	1	0.889	0.934	8.185	1.714	1.714	0.000	0.000	0.000	0.000
19	B	19	ASP	-1	-0.822	-0.922	11.010	-0.655	-0.655	0.000	0.000	0.000	0.000
20	B	20	ASN	0	-0.083	-0.032	12.688	0.013	0.013	0.000	0.000	0.000	0.000
21	B	21	GLY	0	0.040	0.015	9.208	0.024	0.024	0.000	0.000	0.000	0.000
22	B	22	ILE	0	-0.036	-0.024	7.851	0.241	0.241	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.019	0.006	6.732	-0.517	-0.517	0.000	0.000	0.000	0.000
24	B	24	VAL	0	0.005	-0.001	7.349	0.313	0.313	0.000	0.000	0.000	0.000
25	B	25	PHE	0	-0.009	-0.004	8.800	-0.059	-0.059	0.000	0.000	0.000	0.000
26	B	26	GLN	0	-0.002	-0.022	10.180	0.194	0.194	0.000	0.000	0.000	0.000
27	B	27	SER	0	0.024	0.013	12.894	0.008	0.008	0.000	0.000	0.000	0.000
28	B	28	ASP	-1	-0.922	-0.963	16.366	0.268	0.268	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.974	0.975	18.476	-0.055	-0.055	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.007	-0.007	21.082	-0.023	-0.023	0.000	0.000	0.000	0.000
31	B	31	ASP	-1	-0.924	-0.962	23.528	0.025	0.025	0.000	0.000	0.000	0.000
32	B	32	LEU	0	-0.030	-0.031	25.287	-0.017	-0.017	0.000	0.000	0.000	0.000
33	B	33	GLU	-1	-0.916	-0.935	28.239	-0.003	-0.003	0.000	0.000	0.000	0.000
34	B	34	PRO	0	-0.067	-0.049	30.015	-0.006	-0.006	0.000	0.000	0.000	0.000
35	B	35	SER	0	-0.007	-0.003	29.163	0.009	0.009	0.000	0.000	0.000	0.000
36	B	36	PRO	0	-0.022	-0.007	30.990	-0.004	-0.004	0.000	0.000	0.000	0.000
37	B	37	ASN	0	-0.004	0.010	33.017	0.000	0.000	0.000	0.000	0.000	0.000
38	B	38	LEU	0	0.027	0.000	32.351	-0.004	-0.004	0.000	0.000	0.000	0.000
39	B	39	GLY	0	0.024	0.027	32.906	-0.009	-0.009	0.000	0.000	0.000	0.000
40	B	40	PRO	0	0.012	-0.007	32.849	0.003	0.003	0.000	0.000	0.000	0.000
41	B	41	THR	0	0.006	0.009	30.474	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	42	GLY	0	0.003	0.012	33.723	0.000	0.000	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.020	-0.012	30.234	0.003	0.003	0.000	0.000	0.000	0.000
44	B	44	ASP	-1	-0.841	-0.890	28.427	-0.080	-0.080	0.000	0.000	0.000	0.000
45	B	45	ASN	0	-0.021	-0.031	24.918	-0.009	-0.009	0.000	0.000	0.000	0.000
46	B	46	THR	0	0.053	0.038	20.589	0.003	0.003	0.000	0.000	0.000	0.000
47	B	47	ASN	0	-0.020	-0.009	20.211	-0.030	-0.030	0.000	0.000	0.000	0.000
48	B	48	VAL	0	0.038	0.027	14.583	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	49	ASN	0	-0.033	-0.032	15.135	0.043	0.043	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.014	0.015	11.751	-0.102	-0.102	0.000	0.000	0.000	0.000
51	B	51	ILE	0	-0.012	-0.015	13.170	0.107	0.107	0.000	0.000	0.000	0.000
52	B	52	ASN	0	-0.009	-0.008	13.555	-0.152	-0.152	0.000	0.000	0.000	0.000
53	B	53	ALA	0	0.034	0.002	15.025	0.022	0.022	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.869	0.945	15.830	0.459	0.459	0.000	0.000	0.000	0.000
55	B	55	GLY	0	0.022	0.018	17.927	0.051	0.051	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.790	-0.870	19.338	-0.397	-0.397	0.000	0.000	0.000	0.000
57	B	57	VAL	0	-0.047	-0.018	18.084	-0.075	-0.075	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.015	-0.014	14.786	0.045	0.045	0.000	0.000	0.000	0.000
59	B	59	LEU	0	-0.020	-0.007	16.045	0.046	0.046	0.000	0.000	0.000	0.000
60	B	60	HIS	0	-0.088	-0.020	17.310	-0.016	-0.016	0.000	0.000	0.000	0.000
61	B	61	ILE	0	0.014	-0.009	16.468	0.031	0.031	0.000	0.000	0.000	0.000
62	B	62	GLY	0	0.012	0.009	19.904	0.000	0.000	0.000	0.000	0.000	0.000
63	B	63	ILE	0	0.001	0.000	20.249	0.010	0.010	0.000	0.000	0.000	0.000
64	B	64	ARG	1	0.913	0.963	24.298	0.150	0.150	0.000	0.000	0.000	0.000
65	B	65	ARG	1	0.894	0.932	26.979	0.054	0.054	0.000	0.000	0.000	0.000
66	B	66	ARG	1	0.935	0.973	29.685	0.059	0.059	0.000	0.000	0.000	0.000
67	B	67	GLU	-1	-0.872	-0.940	31.424	-0.108	-0.108	0.000	0.000	0.000	0.000
68	B	68	ASN	0	0.036	0.019	31.008	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	69	ALA	0	0.038	-0.013	28.747	0.001	0.001	0.000	0.000	0.000	0.000
70	B	70	PHE	0	-0.032	0.007	21.462	-0.005	-0.005	0.000	0.000	0.000	0.000
71	B	71	VAL	0	-0.040	-0.023	24.509	0.005	0.005	0.000	0.000	0.000	0.000
72	B	72	PHE	0	0.030	0.006	20.789	-0.025	-0.025	0.000	0.000	0.000	0.000
73	B	73	ASN	0	-0.011	-0.024	22.435	0.012	0.012	0.000	0.000	0.000	0.000
74	B	74	SER	0	-0.015	-0.012	21.438	-0.024	-0.024	0.000	0.000	0.000	0.000
75	B	75	ILE	0	-0.048	-0.044	22.159	0.037	0.037	0.000	0.000	0.000	0.000
76	B	76	PRO	0	0.049	0.045	22.800	-0.037	-0.037	0.000	0.000	0.000	0.000
77	B	77	TYR	0	0.039	0.003	22.334	0.022	0.022	0.000	0.000	0.000	0.000
78	B	78	GLY	0	-0.044	-0.018	24.179	0.015	0.015	0.000	0.000	0.000	0.000
79	B	79	GLU	-1	-0.956	-0.964	27.148	-0.230	-0.230	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.039	-0.017	28.094	0.000	0.000	0.000	0.000	0.000	0.000
81	B	81	ARG	1	0.932	0.961	25.595	0.218	0.218	0.000	0.000	0.000	0.000
82	B	82	GLY	0	0.045	0.038	27.244	0.015	0.015	0.000	0.000	0.000	0.000
83	B	83	PRO	0	-0.010	0.002	29.146	0.006	0.006	0.000	0.000	0.000	0.000
84	B	84	GLU	-1	-0.848	-0.942	28.036	-0.175	-0.175	0.000	0.000	0.000	0.000
85	B	85	GLU	-1	-0.839	-0.861	26.306	-0.210	-0.210	0.000	0.000	0.000	0.000
86	B	86	ARG	1	0.798	0.892	26.778	0.118	0.118	0.000	0.000	0.000	0.000
87	B	87	ILE	0	-0.017	0.004	24.217	0.002	0.002	0.000	0.000	0.000	0.000
88	B	88	PRO	0	0.045	0.020	28.448	-0.004	-0.004	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.017	0.028	25.202	-0.006	-0.006	0.000	0.000	0.000	0.000
90	B	90	GLU	-1	-0.936	-0.969	27.124	-0.017	-0.017	0.000	0.000	0.000	0.000
91	B	91	GLY	0	-0.007	-0.002	28.804	-0.005	-0.005	0.000	0.000	0.000	0.000
92	B	92	THR	0	-0.105	-0.049	23.405	0.000	0.000	0.000	0.000	0.000	0.000
93	B	93	PHE	0	0.020	-0.007	19.401	0.006	0.006	0.000	0.000	0.000	0.000
94	B	94	GLY	0	0.017	-0.001	23.877	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	95	ASP	-1	-0.934	-0.943	24.356	0.072	0.072	0.000	0.000	0.000	0.000
96	B	96	ARG	1	0.772	0.862	16.990	-0.224	-0.224	0.000	0.000	0.000	0.000
97	B	97	ARG	1	0.961	0.984	22.199	-0.220	-0.220	0.000	0.000	0.000	0.000
98	B	98	ASP	-1	-0.863	-0.918	17.363	0.297	0.297	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.008	0.022	17.600	0.014	0.014	0.000	0.000	0.000	0.000
100	B	100	SER	0	0.003	-0.009	13.392	-0.005	-0.005	0.000	0.000	0.000	0.000
101	B	101	ILE	0	0.026	0.017	14.164	-0.013	-0.013	0.000	0.000	0.000	0.000
102	B	102	THR	0	-0.014	-0.011	11.170	-0.056	-0.056	0.000	0.000	0.000	0.000
103	B	103	ILE	0	-0.025	-0.005	11.784	0.061	0.061	0.000	0.000	0.000	0.000
104	B	104	PHE	0	-0.039	-0.022	11.562	-0.109	-0.109	0.000	0.000	0.000	0.000
105	B	105	ASP	-1	-0.811	-0.919	12.667	-0.628	-0.628	0.000	0.000	0.000	0.000
106	B	106	HIS	1	0.858	0.939	14.500	0.411	0.411	0.000	0.000	0.000	0.000
107	B	107	PRO	0	0.049	0.006	17.753	-0.030	-0.030	0.000	0.000	0.000	0.000
108	B	108	ASP	-1	-0.871	-0.934	20.004	-0.301	-0.301	0.000	0.000	0.000	0.000
109	B	109	ARG	1	0.925	0.958	20.520	0.247	0.247	0.000	0.000	0.000	0.000
110	B	110	TYR	0	0.026	0.008	14.529	-0.010	-0.010	0.000	0.000	0.000	0.000
111	B	111	GLN	0	-0.038	-0.015	16.922	0.023	0.023	0.000	0.000	0.000	0.000
112	B	112	ILE	0	0.028	0.011	16.226	-0.053	-0.053	0.000	0.000	0.000	0.000
113	B	113	MET	0	-0.052	-0.032	14.392	0.063	0.063	0.000	0.000	0.000	0.000
114	B	114	ILE	0	0.038	0.031	16.774	-0.030	-0.030	0.000	0.000	0.000	0.000
115	B	115	ASP	-1	-0.782	-0.905	17.418	0.075	0.075	0.000	0.000	0.000	0.000
116	B	116	TYR	0	-0.096	-0.056	12.244	0.033	0.033	0.000	0.000	0.000	0.000
117	B	117	LYS	1	0.988	1.006	16.935	-0.039	-0.039	0.000	0.000	0.000	0.000
118	B	118	THR	0	-0.032	-0.014	19.793	-0.032	-0.032	0.000	0.000	0.000	0.000
119	B	119	VAL	0	0.033	0.022	20.657	0.017	0.017	0.000	0.000	0.000	0.000
120	B	120	TYR	0	-0.053	-0.067	21.713	0.009	0.009	0.000	0.000	0.000	0.000
121	B	121	TYR	0	-0.039	-0.021	20.698	-0.016	-0.016	0.000	0.000	0.000	0.000
122	B	122	TYR	0	0.041	0.014	20.793	0.025	0.025	0.000	0.000	0.000	0.000
123	B	123	LYS	1	0.974	0.987	21.646	0.209	0.209	0.000	0.000	0.000	0.000
124	B	124	LYS	1	0.817	0.918	16.779	0.571	0.571	0.000	0.000	0.000	0.000
125	B	125	ARG	1	0.814	0.888	22.194	0.283	0.283	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.010	0.017	21.079	0.015	0.015	0.000	0.000	0.000	0.000
127	B	127	GLU	-1	-0.925	-0.954	21.209	-0.372	-0.372	0.000	0.000	0.000	0.000
128	B	128	GLY	0	0.001	-0.005	18.287	-0.015	-0.015	0.000	0.000	0.000	0.000
129	B	129	ARG	1	0.825	0.910	12.981	0.815	0.815	0.000	0.000	0.000	0.000
130	B	130	CYS	0	-0.006	-0.004	10.539	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	131	GLU	-1	-0.905	-0.976	9.641	-1.231	-1.231	0.000	0.000	0.000	0.000
132	B	132	LYS	1	0.882	0.944	9.429	0.807	0.807	0.000	0.000	0.000	0.000
133	B	133	VAL	0	0.026	0.024	8.763	0.081	0.081	0.000	0.000	0.000	0.000
134	B	134	SER	0	-0.018	-0.017	11.364	0.054	0.054	0.000	0.000	0.000	0.000
135	B	135	TYR	0	0.031	0.016	14.251	-0.006	-0.006	0.000	0.000	0.000	0.000
136	B	136	LYS	1	0.924	0.970	16.307	0.363	0.363	0.000	0.000	0.000	0.000
137	B	137	ILE	0	-0.020	-0.009	20.063	0.009	0.009	0.000	0.000	0.000	0.000
138	B	138	ASN	0	-0.027	0.006	23.473	-0.020	-0.020	0.000	0.000	0.000	0.000
139	B	139	GLU	-1	-0.901	-0.976	27.041	-0.096	-0.096	0.000	0.000	0.000	0.000
140	B	140	GLY	0	0.000	-0.011	28.830	0.006	0.006	0.000	0.000	0.000	0.000
141	B	141	GLN	0	-0.091	-0.050	27.762	0.006	0.006	0.000	0.000	0.000	0.000
142	B	142	THR	0	0.015	0.011	26.519	0.001	0.001	0.000	0.000	0.000	0.000
143	B	143	PRO	0	0.040	0.011	22.039	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	144	PRO	0	-0.014	0.007	22.231	0.017	0.017	0.000	0.000	0.000	0.000
145	B	145	PHE	0	-0.015	-0.011	18.380	0.013	0.013	0.000	0.000	0.000	0.000
146	B	146	SER	0	0.008	0.011	17.449	-0.011	-0.011	0.000	0.000	0.000	0.000
147	B	147	ASP	-1	-0.924	-0.969	18.896	0.030	0.030	0.000	0.000	0.000	0.000
148	B	148	VAL	0	-0.019	-0.022	14.157	-0.032	-0.032	0.000	0.000	0.000	0.000
149	B	149	LEU	0	-0.019	0.001	12.886	0.034	0.034	0.000	0.000	0.000	0.000
150	B	150	GLY	0	-0.014	0.003	10.179	0.021	0.021	0.000	0.000	0.000	0.000
151	B	151	VAL	0	0.000	-0.011	6.075	-0.085	-0.085	0.000	0.000	0.000	0.000
152	B	152	THR	0	0.015	0.004	3.412	-0.099	0.324	0.014	-0.153	-0.284	0.000
153	B	153	VAL	0	-0.007	0.008	2.538	-0.110	1.362	0.501	-0.556	-1.418	0.002
154	B	154	LEU	0	-0.022	-0.011	2.055	-6.362	-6.397	4.761	-2.455	-2.270	-0.031
155	B	155	TYR	0	0.044	0.024	4.583	0.200	0.282	-0.001	-0.017	-0.064	0.000
156	B	156	PHE	0	0.047	0.011	8.157	0.293	0.293	0.000	0.000	0.000	0.000
157	B	157	ALA	0	0.019	-0.002	10.763	0.115	0.115	0.000	0.000	0.000	0.000
158	B	158	ASN	0	-0.011	-0.011	5.765	-0.273	-0.273	0.000	0.000	0.000	0.000
159	B	159	VAL	0	0.001	0.019	8.726	0.267	0.267	0.000	0.000	0.000	0.000
160	B	160	MET	0	-0.059	-0.026	10.962	-0.050	-0.050	0.000	0.000	0.000	0.000
161	B	161	PRO	0	0.019	0.006	13.251	0.041	0.041	0.000	0.000	0.000	0.000
162	B	162	ARG	1	0.923	0.976	15.481	-0.367	-0.367	0.000	0.000	0.000	0.000
163	B	163	ALA	0	0.056	0.031	13.202	0.028	0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)