FMO DATABASE

FMODB ID: YZ8V2

Calculation Name: 4R0B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R0B

Chain ID: A

ChEMBL ID:

UniProt ID: P09466

Base Structure: X-ray

Registration Date: 2023-09-19

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	151
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1587905.223528
FMO2-HF: Nuclear repulsion	1524133.037211
FMO2-HF: Total energy	-63772.186317
FMO2-MP2: Total energy	-63952.503328

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:8:GLN)

Summations of interaction energy for fragment #1(A:8:GLN)

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.
-38.669	-29.918	6.52	-6.078	-9.193	-0.033

Interaction energy analysis for fragmet #1(A:8:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.075 / q_NPA : -0.050

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	10	LEU	0	-0.069	-0.040	3.138	-2.661	-0.071	0.152	-0.926	-1.816	0.000
4	A	11	GLU	-1	-0.880	-0.948	3.999	-1.499	-1.245	0.000	-0.014	-0.240	0.000
5	A	12	LEU	0	0.026	0.009	6.420	-0.318	-0.318	0.000	0.000	0.000	0.000
6	A	13	PRO	0	0.037	0.001	8.999	-0.198	-0.198	0.000	0.000	0.000	0.000
7	A	14	LYS	1	0.907	0.967	7.218	1.479	1.479	0.000	0.000	0.000	0.000
8	A	15	LEU	0	0.020	0.011	6.105	-0.268	-0.268	0.000	0.000	0.000	0.000
9	A	16	ALA	0	-0.035	0.001	9.893	0.092	0.092	0.000	0.000	0.000	0.000
10	A	17	GLY	0	0.008	0.015	13.597	-0.146	-0.146	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.013	-0.023	15.580	0.049	0.049	0.000	0.000	0.000	0.000
12	A	19	TRP	0	-0.059	-0.021	8.769	-0.088	-0.088	0.000	0.000	0.000	0.000
13	A	20	HIS	0	0.020	0.012	15.234	0.153	0.153	0.000	0.000	0.000	0.000
14	A	21	SER	0	-0.046	0.004	15.593	-0.054	-0.054	0.000	0.000	0.000	0.000
15	A	22	MET	0	0.027	0.022	15.278	0.066	0.066	0.000	0.000	0.000	0.000
16	A	23	ALA	0	0.024	0.010	16.374	0.051	0.051	0.000	0.000	0.000	0.000
17	A	24	MET	0	-0.049	-0.019	16.407	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	25	ALA	0	0.002	0.017	16.823	0.000	0.000	0.000	0.000	0.000	0.000
19	A	26	THR	0	-0.020	-0.025	18.216	0.040	0.040	0.000	0.000	0.000	0.000
20	A	27	ASN	0	-0.004	-0.007	20.436	-0.040	-0.040	0.000	0.000	0.000	0.000
21	A	28	GLU	-1	-0.848	-0.934	22.282	0.100	0.100	0.000	0.000	0.000	0.000
22	A	29	ILE	0	-0.015	0.001	24.964	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	30	SER	0	0.000	-0.013	26.503	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	31	LEU	0	0.060	0.028	22.787	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	32	MET	0	-0.014	-0.004	21.616	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	33	ALA	0	0.020	0.028	25.003	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	34	THR	0	-0.025	-0.012	28.125	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	35	LEU	0	0.063	0.017	28.107	0.004	0.004	0.000	0.000	0.000	0.000
29	A	36	LYS	1	0.948	0.965	29.013	0.032	0.032	0.000	0.000	0.000	0.000
30	A	37	ALA	0	-0.018	0.027	26.941	0.012	0.012	0.000	0.000	0.000	0.000
31	A	38	PRO	0	0.062	0.040	25.575	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	39	LEU	0	0.045	0.024	20.313	0.000	0.000	0.000	0.000	0.000	0.000
33	A	40	ARG	1	0.807	0.897	21.727	0.091	0.091	0.000	0.000	0.000	0.000
34	A	41	VAL	0	-0.039	-0.012	19.598	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	42	HIS	1	0.810	0.884	19.400	0.204	0.204	0.000	0.000	0.000	0.000
36	A	43	ILE	0	0.046	0.021	14.785	0.024	0.024	0.000	0.000	0.000	0.000
37	A	44	THR	0	0.010	0.009	17.211	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	45	SER	0	-0.002	-0.012	16.341	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	46	LEU	0	-0.019	0.011	10.872	0.095	0.095	0.000	0.000	0.000	0.000
40	A	47	LEU	0	0.003	-0.012	15.075	-0.085	-0.085	0.000	0.000	0.000	0.000
41	A	48	PRO	0	0.021	0.010	12.785	0.067	0.067	0.000	0.000	0.000	0.000
42	A	49	THR	0	-0.050	-0.012	15.219	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	50	PRO	0	0.032	-0.003	16.505	0.025	0.025	0.000	0.000	0.000	0.000
44	A	51	GLU	-1	-0.946	-0.966	18.140	0.192	0.192	0.000	0.000	0.000	0.000
45	A	52	ASP	-1	-0.897	-0.951	13.454	0.477	0.477	0.000	0.000	0.000	0.000
46	A	53	ASN	0	-0.017	-0.008	14.529	0.164	0.164	0.000	0.000	0.000	0.000
47	A	54	LEU	0	0.007	0.007	12.021	-0.050	-0.050	0.000	0.000	0.000	0.000
48	A	55	GLU	-1	-0.913	-0.954	15.685	0.011	0.011	0.000	0.000	0.000	0.000
49	A	56	ILE	0	-0.003	-0.002	15.056	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	57	VAL	0	0.013	0.021	17.613	0.025	0.025	0.000	0.000	0.000	0.000
51	A	58	LEU	0	0.000	-0.010	18.970	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	59	HIS	0	-0.040	-0.025	21.043	0.012	0.012	0.000	0.000	0.000	0.000
53	A	60	ARG	1	0.793	0.858	23.440	0.015	0.015	0.000	0.000	0.000	0.000
54	A	61	TRP	0	0.018	0.030	26.082	0.003	0.003	0.000	0.000	0.000	0.000
55	A	62	GLU	-1	-0.854	-0.951	29.641	0.003	0.003	0.000	0.000	0.000	0.000
56	A	63	ASN	0	-0.015	-0.006	31.988	0.000	0.000	0.000	0.000	0.000	0.000
57	A	64	ASN	0	-0.030	-0.034	35.247	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	65	SER	0	-0.006	0.008	34.001	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	160	CYS	0	-0.027	0.023	24.009	0.002	0.002	0.000	0.000	0.000	0.000
60	A	67	VAL	0	-0.001	-0.001	28.392	0.004	0.004	0.000	0.000	0.000	0.000
61	A	68	GLU	-1	-0.838	-0.919	24.570	-0.133	-0.133	0.000	0.000	0.000	0.000
62	A	69	LYS	1	0.791	0.890	24.059	0.025	0.025	0.000	0.000	0.000	0.000
63	A	70	LYS	1	0.991	1.005	22.513	-0.042	-0.042	0.000	0.000	0.000	0.000
64	A	71	VAL	0	-0.034	-0.023	19.731	0.014	0.014	0.000	0.000	0.000	0.000
65	A	72	LEU	0	-0.016	-0.007	19.627	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	73	GLY	0	0.033	0.007	16.900	0.007	0.007	0.000	0.000	0.000	0.000
67	A	74	GLU	-1	-0.964	-0.978	17.358	0.376	0.376	0.000	0.000	0.000	0.000
68	A	75	LYS	1	0.963	0.974	14.752	-0.398	-0.398	0.000	0.000	0.000	0.000
69	A	76	THR	0	-0.036	-0.031	13.483	-0.049	-0.049	0.000	0.000	0.000	0.000
70	A	77	GLU	-1	-0.935	-0.977	14.296	0.758	0.758	0.000	0.000	0.000	0.000
71	A	78	ASN	0	-0.041	-0.008	9.211	0.464	0.464	0.000	0.000	0.000	0.000
72	A	79	PRO	0	0.068	0.030	7.486	-0.047	-0.047	0.000	0.000	0.000	0.000
73	A	80	LYS	1	0.927	0.966	3.059	-15.616	-13.892	0.088	-0.841	-0.970	0.008
74	A	81	LYS	1	0.869	0.956	7.964	-1.536	-1.536	0.000	0.000	0.000	0.000
75	A	82	PHE	0	0.018	0.027	10.172	-0.101	-0.101	0.000	0.000	0.000	0.000
76	A	83	LYS	1	0.960	0.996	14.678	-0.391	-0.391	0.000	0.000	0.000	0.000
77	A	84	ILE	0	-0.025	-0.009	17.495	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	85	ASN	0	-0.045	-0.034	20.192	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	86	TYR	0	0.062	0.055	21.795	-0.038	-0.038	0.000	0.000	0.000	0.000
80	A	87	THR	0	-0.063	-0.033	23.581	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	88	VAL	0	0.033	0.003	23.680	0.006	0.006	0.000	0.000	0.000	0.000
82	A	89	ALA	0	-0.024	0.012	19.870	0.018	0.018	0.000	0.000	0.000	0.000
83	A	90	ASN	0	0.014	-0.014	20.950	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	91	GLU	-1	-0.887	-0.956	15.059	0.820	0.820	0.000	0.000	0.000	0.000
85	A	92	ALA	0	-0.007	0.003	14.083	-0.080	-0.080	0.000	0.000	0.000	0.000
86	A	93	THR	0	-0.021	-0.022	9.331	0.197	0.197	0.000	0.000	0.000	0.000
87	A	94	LEU	0	-0.013	-0.006	6.775	-0.396	-0.396	0.000	0.000	0.000	0.000
88	A	95	LEU	0	-0.042	-0.029	6.232	1.465	1.465	0.000	0.000	0.000	0.000
89	A	96	ASP	-1	-0.880	-0.959	2.911	-7.346	-5.222	0.134	-1.074	-1.184	-0.011
90	A	97	THR	0	-0.075	-0.069	2.264	2.020	3.147	1.578	-0.912	-1.793	-0.001
91	A	98	ASP	-1	-0.739	-0.862	2.236	-16.073	-16.291	4.475	-1.976	-2.282	-0.028
92	A	99	TYR	0	-0.011	0.004	2.912	0.840	1.990	0.093	-0.335	-0.908	-0.001
93	A	100	ASP	-1	-0.920	-0.961	6.722	-1.331	-1.331	0.000	0.000	0.000	0.000
94	A	101	ASN	0	-0.083	-0.045	8.677	0.794	0.794	0.000	0.000	0.000	0.000
95	A	102	PHE	0	0.016	-0.002	5.627	0.471	0.471	0.000	0.000	0.000	0.000
96	A	103	LEU	0	0.037	0.046	6.359	-0.829	-0.829	0.000	0.000	0.000	0.000
97	A	104	PHE	0	-0.058	-0.007	6.764	0.425	0.425	0.000	0.000	0.000	0.000
98	A	105	LEU	0	0.046	0.017	8.148	0.416	0.416	0.000	0.000	0.000	0.000
99	A	106	CYS	0	-0.087	-0.029	10.730	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	107	LEU	0	0.015	-0.004	13.425	0.096	0.096	0.000	0.000	0.000	0.000
101	A	108	GLN	0	0.021	-0.012	13.708	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	109	ASP	-1	-0.799	-0.845	18.486	0.239	0.239	0.000	0.000	0.000	0.000
103	A	110	THR	0	-0.066	-0.041	18.382	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	111	THR	0	-0.084	-0.085	21.257	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	112	THR	0	0.000	0.004	24.847	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	113	PRO	0	-0.023	-0.013	24.634	0.022	0.022	0.000	0.000	0.000	0.000
107	A	114	ILE	0	-0.028	-0.016	24.095	0.024	0.024	0.000	0.000	0.000	0.000
108	A	115	GLN	0	0.011	0.013	17.054	0.025	0.025	0.000	0.000	0.000	0.000
109	A	116	SER	0	0.027	0.029	21.187	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	117	MET	0	-0.009	0.000	16.128	0.065	0.065	0.000	0.000	0.000	0.000
111	A	118	MET	0	-0.025	0.023	17.524	-0.063	-0.063	0.000	0.000	0.000	0.000
112	A	120	GLN	0	0.038	-0.029	13.429	-0.062	-0.062	0.000	0.000	0.000	0.000
113	A	121	TYR	0	0.058	0.026	11.690	0.012	0.012	0.000	0.000	0.000	0.000
114	A	122	LEU	0	-0.027	-0.019	11.174	0.101	0.101	0.000	0.000	0.000	0.000
115	A	123	ALA	0	0.060	0.015	11.121	-0.282	-0.282	0.000	0.000	0.000	0.000
116	A	124	ARG	1	0.808	0.905	10.452	1.464	1.464	0.000	0.000	0.000	0.000
117	A	125	VAL	0	-0.031	-0.019	14.151	0.156	0.156	0.000	0.000	0.000	0.000
118	A	126	LEU	0	-0.025	-0.024	16.752	-0.045	-0.045	0.000	0.000	0.000	0.000
119	A	127	VAL	0	0.009	0.007	17.078	0.062	0.062	0.000	0.000	0.000	0.000
120	A	128	GLU	-1	-0.956	-0.968	17.022	-0.599	-0.599	0.000	0.000	0.000	0.000
121	A	129	ASP	-1	-0.835	-0.931	14.582	-1.166	-1.166	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.899	-0.957	15.970	-0.585	-0.585	0.000	0.000	0.000	0.000
123	A	131	GLU	-1	-1.007	-0.997	11.749	-1.496	-1.496	0.000	0.000	0.000	0.000
124	A	132	ILE	0	0.030	0.018	10.118	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	133	MET	0	0.004	0.013	12.251	0.060	0.060	0.000	0.000	0.000	0.000
126	A	134	GLN	0	-0.028	-0.020	14.919	0.109	0.109	0.000	0.000	0.000	0.000
127	A	135	GLY	0	-0.007	-0.013	11.078	0.120	0.120	0.000	0.000	0.000	0.000
128	A	136	PHE	0	-0.014	-0.009	11.253	0.133	0.133	0.000	0.000	0.000	0.000
129	A	137	ILE	0	-0.022	-0.012	12.193	0.175	0.175	0.000	0.000	0.000	0.000
130	A	138	ARG	1	0.890	0.938	12.908	0.514	0.514	0.000	0.000	0.000	0.000
131	A	139	ALA	0	0.011	0.014	10.088	0.135	0.135	0.000	0.000	0.000	0.000
132	A	140	PHE	0	0.005	-0.003	11.733	0.178	0.178	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.942	0.976	14.666	0.208	0.208	0.000	0.000	0.000	0.000
134	A	142	PRO	0	-0.030	0.017	14.083	0.029	0.029	0.000	0.000	0.000	0.000
135	A	143	LEU	0	-0.003	-0.027	16.389	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	144	PRO	0	0.028	0.013	15.776	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	145	ARG	1	0.906	0.978	18.890	-0.196	-0.196	0.000	0.000	0.000	0.000
138	A	146	HIS	0	0.034	0.009	21.271	0.003	0.003	0.000	0.000	0.000	0.000
139	A	147	LEU	0	-0.028	-0.017	23.056	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	148	TRP	0	0.009	0.005	16.740	0.010	0.010	0.000	0.000	0.000	0.000
141	A	149	TYR	0	-0.043	-0.022	22.074	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	150	LEU	0	0.028	-0.001	17.503	0.008	0.008	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.057	-0.026	20.792	0.011	0.011	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.886	-0.955	20.688	-0.402	-0.402	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.051	-0.021	19.469	0.038	0.038	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.985	0.990	22.781	0.257	0.257	0.000	0.000	0.000	0.000
147	A	155	GLN	0	0.019	0.000	22.572	0.031	0.031	0.000	0.000	0.000	0.000
148	A	156	MET	0	-0.036	-0.018	25.759	0.015	0.015	0.000	0.000	0.000	0.000
149	A	157	GLU	-1	-0.933	-0.947	27.406	-0.175	-0.175	0.000	0.000	0.000	0.000
150	A	158	GLU	-1	-0.826	-0.912	24.799	-0.140	-0.140	0.000	0.000	0.000	0.000
151	A	159	PRO	0	-0.044	-0.028	27.531	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLN)