FMO DATABASE

FMODB ID: V5LQ1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1588701.553537
FMO2-HF: Nuclear repulsion	1524928.671128
FMO2-HF: Total energy	-63772.882409
FMO2-MP2: Total energy	-63953.222478

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.
-60.385	-55.225	15.939	-9.582	-11.519	0.006

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 : -0.014 / q_NPA : -0.008

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	-0.051	-0.030	3.198	-1.812	0.532	0.050	-0.862	-1.532	0.003
4	A	11	GLU	-1	-0.820	-0.896	4.019	-1.977	-1.742	0.001	-0.018	-0.217	0.000
5	A	12	LEU	0	0.035	0.010	6.719	-0.063	-0.063	0.000	0.000	0.000	0.000
6	A	13	PRO	0	0.033	0.000	9.113	-0.067	-0.067	0.000	0.000	0.000	0.000
7	A	14	LYS	1	0.836	0.912	7.260	1.739	1.739	0.000	0.000	0.000	0.000
8	A	15	LEU	0	0.016	0.009	7.023	-0.131	-0.131	0.000	0.000	0.000	0.000
9	A	16	ALA	0	-0.036	0.000	10.560	0.103	0.103	0.000	0.000	0.000	0.000
10	A	17	GLY	0	0.013	0.020	14.223	-0.118	-0.118	0.000	0.000	0.000	0.000
11	A	18	THR	0	0.002	-0.017	16.439	0.044	0.044	0.000	0.000	0.000	0.000
12	A	19	TRP	0	-0.067	-0.025	9.239	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	20	HIS	0	0.009	0.009	15.958	0.114	0.114	0.000	0.000	0.000	0.000
14	A	21	SER	0	-0.038	0.003	16.107	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	22	MET	0	0.029	0.022	15.716	0.031	0.031	0.000	0.000	0.000	0.000
16	A	23	ALA	0	0.011	0.003	16.332	0.029	0.029	0.000	0.000	0.000	0.000
17	A	24	MET	0	-0.057	-0.021	16.513	0.011	0.011	0.000	0.000	0.000	0.000
18	A	25	ALA	0	0.022	0.024	16.345	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	26	THR	0	-0.021	-0.031	18.089	0.045	0.045	0.000	0.000	0.000	0.000
20	A	27	ASN	0	-0.001	-0.008	20.217	-0.045	-0.045	0.000	0.000	0.000	0.000
21	A	28	GLU	-1	-0.828	-0.894	21.923	0.214	0.214	0.000	0.000	0.000	0.000
22	A	29	ILE	0	-0.004	0.004	24.820	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	30	SER	0	0.020	-0.003	26.311	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	31	LEU	0	0.033	0.018	22.952	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	32	MET	0	-0.028	-0.016	21.440	0.003	0.003	0.000	0.000	0.000	0.000
26	A	33	ALA	0	0.016	0.021	25.059	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	34	THR	0	-0.022	-0.018	28.126	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	35	LEU	0	0.059	0.020	28.457	0.009	0.009	0.000	0.000	0.000	0.000
29	A	36	LYS	1	0.951	0.968	29.354	-0.041	-0.041	0.000	0.000	0.000	0.000
30	A	37	ALA	0	-0.037	0.016	27.165	0.009	0.009	0.000	0.000	0.000	0.000
31	A	38	PRO	0	0.068	0.030	25.811	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	39	LEU	0	0.034	0.015	20.514	0.001	0.001	0.000	0.000	0.000	0.000
33	A	40	ARG	1	0.812	0.906	21.974	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	41	VAL	0	-0.051	-0.020	20.087	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	42	HIS	1	0.821	0.884	19.893	0.036	0.036	0.000	0.000	0.000	0.000
36	A	43	ILE	0	0.045	0.018	15.401	0.004	0.004	0.000	0.000	0.000	0.000
37	A	44	THR	0	0.012	0.012	17.913	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	45	SER	0	-0.017	-0.018	17.304	-0.053	-0.053	0.000	0.000	0.000	0.000
39	A	46	LEU	0	-0.004	0.020	12.120	0.095	0.095	0.000	0.000	0.000	0.000
40	A	47	LEU	0	0.005	-0.013	16.108	-0.090	-0.090	0.000	0.000	0.000	0.000
41	A	48	PRO	0	0.012	0.006	12.792	0.057	0.057	0.000	0.000	0.000	0.000
42	A	49	THR	0	-0.042	-0.009	15.254	-0.056	-0.056	0.000	0.000	0.000	0.000
43	A	50	PRO	0	0.019	-0.006	16.591	0.003	0.003	0.000	0.000	0.000	0.000
44	A	51	GLU	-1	-0.915	-0.953	18.266	0.079	0.079	0.000	0.000	0.000	0.000
45	A	52	ASP	-1	-0.878	-0.927	13.194	0.196	0.196	0.000	0.000	0.000	0.000
46	A	53	ASN	0	0.014	0.007	14.437	0.177	0.177	0.000	0.000	0.000	0.000
47	A	54	LEU	0	-0.001	0.007	12.235	-0.057	-0.057	0.000	0.000	0.000	0.000
48	A	55	GLU	-1	-0.811	-0.888	15.996	0.086	0.086	0.000	0.000	0.000	0.000
49	A	56	ILE	0	0.005	0.001	15.472	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	57	VAL	0	0.003	0.018	18.287	0.002	0.002	0.000	0.000	0.000	0.000
51	A	58	LEU	0	0.002	-0.009	19.797	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	59	HIS	0	-0.027	-0.028	21.789	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	60	ARG	1	0.800	0.878	24.022	-0.086	-0.086	0.000	0.000	0.000	0.000
54	A	61	TRP	0	0.025	0.032	26.640	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	62	GLU	-1	-0.823	-0.924	30.150	0.086	0.086	0.000	0.000	0.000	0.000
56	A	63	ASN	0	-0.021	-0.009	32.520	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	64	ASN	0	-0.034	-0.028	35.684	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	65	SER	0	0.003	0.016	34.558	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	160	CYS	0	-0.021	0.025	24.621	0.004	0.004	0.000	0.000	0.000	0.000
60	A	67	VAL	0	-0.009	-0.006	29.164	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	68	GLU	-1	-0.817	-0.899	25.328	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	69	LYS	1	0.763	0.859	24.821	-0.061	-0.061	0.000	0.000	0.000	0.000
63	A	70	LYS	1	0.874	0.932	23.211	-0.077	-0.077	0.000	0.000	0.000	0.000
64	A	71	VAL	0	-0.030	-0.025	20.069	0.007	0.007	0.000	0.000	0.000	0.000
65	A	72	LEU	0	-0.019	-0.004	19.908	0.008	0.008	0.000	0.000	0.000	0.000
66	A	73	GLY	0	0.036	0.009	17.075	0.017	0.017	0.000	0.000	0.000	0.000
67	A	74	GLU	-1	-0.861	-0.905	17.600	0.346	0.346	0.000	0.000	0.000	0.000
68	A	75	LYS	1	0.894	0.922	14.549	-0.190	-0.190	0.000	0.000	0.000	0.000
69	A	76	THR	0	-0.053	-0.034	13.629	-0.054	-0.054	0.000	0.000	0.000	0.000
70	A	77	GLU	-1	-0.940	-0.973	14.472	0.554	0.554	0.000	0.000	0.000	0.000
71	A	78	ASN	0	-0.025	-0.009	9.293	0.410	0.410	0.000	0.000	0.000	0.000
72	A	79	PRO	0	0.062	0.029	7.533	0.038	0.038	0.000	0.000	0.000	0.000
73	A	80	LYS	1	0.856	0.928	1.919	-34.095	-32.881	6.385	-3.883	-3.717	0.060
74	A	81	LYS	1	0.787	0.898	8.026	-1.573	-1.573	0.000	0.000	0.000	0.000
75	A	82	PHE	0	0.003	0.014	10.283	-0.198	-0.198	0.000	0.000	0.000	0.000
76	A	83	LYS	1	0.832	0.906	14.766	-0.387	-0.387	0.000	0.000	0.000	0.000
77	A	84	ILE	0	-0.017	-0.007	17.451	-0.047	-0.047	0.000	0.000	0.000	0.000
78	A	85	ASN	0	-0.043	-0.031	20.241	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	86	TYR	0	0.054	0.040	21.972	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	87	THR	0	-0.050	-0.026	23.670	0.013	0.013	0.000	0.000	0.000	0.000
81	A	88	VAL	0	0.028	0.004	23.690	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	89	ALA	0	-0.022	0.012	19.756	0.019	0.019	0.000	0.000	0.000	0.000
83	A	90	ASN	0	0.016	-0.011	20.755	0.002	0.002	0.000	0.000	0.000	0.000
84	A	91	GLU	-1	-0.819	-0.902	14.891	1.038	1.038	0.000	0.000	0.000	0.000
85	A	92	ALA	0	0.001	0.008	14.209	-0.064	-0.064	0.000	0.000	0.000	0.000
86	A	93	THR	0	-0.005	-0.030	9.054	0.193	0.193	0.000	0.000	0.000	0.000
87	A	94	LEU	0	-0.018	-0.007	7.024	-0.390	-0.390	0.000	0.000	0.000	0.000
88	A	95	LEU	0	-0.008	-0.017	6.097	1.825	1.825	0.000	0.000	0.000	0.000
89	A	96	ASP	-1	-0.856	-0.941	1.848	-15.161	-16.735	7.516	-2.983	-2.959	-0.045
90	A	97	THR	0	-0.061	-0.044	2.344	2.010	3.302	0.365	-0.605	-1.053	0.003
91	A	98	ASP	-1	-0.753	-0.855	2.432	-12.709	-11.676	1.610	-1.104	-1.540	-0.014
92	A	99	TYR	0	-0.012	0.003	3.830	0.380	0.996	0.012	-0.127	-0.501	-0.001
93	A	100	ASP	-1	-0.921	-0.963	7.455	-0.975	-0.975	0.000	0.000	0.000	0.000
94	A	101	ASN	0	-0.092	-0.059	9.119	0.634	0.634	0.000	0.000	0.000	0.000
95	A	102	PHE	0	0.005	-0.012	5.120	0.480	0.480	0.000	0.000	0.000	0.000
96	A	103	LEU	0	0.031	0.031	7.017	-0.542	-0.542	0.000	0.000	0.000	0.000
97	A	104	PHE	0	-0.058	-0.008	7.049	0.192	0.192	0.000	0.000	0.000	0.000
98	A	105	LEU	0	0.035	0.012	8.383	0.577	0.577	0.000	0.000	0.000	0.000
99	A	106	CYS	0	-0.083	-0.022	11.082	-0.089	-0.089	0.000	0.000	0.000	0.000
100	A	107	LEU	0	0.032	0.009	13.574	0.075	0.075	0.000	0.000	0.000	0.000
101	A	108	GLN	0	0.024	-0.003	13.557	0.001	0.001	0.000	0.000	0.000	0.000
102	A	109	ASP	-1	-0.769	-0.850	18.262	0.342	0.342	0.000	0.000	0.000	0.000
103	A	110	THR	0	-0.080	-0.050	18.121	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	111	THR	0	-0.083	-0.062	21.009	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	112	THR	0	-0.015	-0.006	24.573	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	113	PRO	0	-0.030	-0.014	24.308	0.025	0.025	0.000	0.000	0.000	0.000
107	A	114	ILE	0	-0.044	-0.031	23.684	0.031	0.031	0.000	0.000	0.000	0.000
108	A	115	GLN	0	0.040	0.033	16.678	0.059	0.059	0.000	0.000	0.000	0.000
109	A	116	SER	0	0.011	0.000	20.806	0.011	0.011	0.000	0.000	0.000	0.000
110	A	117	MET	0	-0.023	-0.009	15.639	0.092	0.092	0.000	0.000	0.000	0.000
111	A	118	MET	0	-0.034	0.017	17.861	-0.071	-0.071	0.000	0.000	0.000	0.000
112	A	120	GLN	0	0.046	-0.016	13.578	-0.121	-0.121	0.000	0.000	0.000	0.000
113	A	121	TYR	0	0.062	0.029	11.752	0.071	0.071	0.000	0.000	0.000	0.000
114	A	122	LEU	0	-0.023	-0.018	11.651	0.036	0.036	0.000	0.000	0.000	0.000
115	A	123	ALA	0	0.059	0.013	11.568	-0.212	-0.212	0.000	0.000	0.000	0.000
116	A	124	ARG	1	0.820	0.909	11.417	1.017	1.017	0.000	0.000	0.000	0.000
117	A	125	VAL	0	-0.031	-0.020	14.648	0.110	0.110	0.000	0.000	0.000	0.000
118	A	126	LEU	0	-0.025	-0.023	17.047	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	127	VAL	0	-0.002	0.000	17.303	0.040	0.040	0.000	0.000	0.000	0.000
120	A	128	GLU	-1	-0.929	-0.959	17.150	-0.394	-0.394	0.000	0.000	0.000	0.000
121	A	129	ASP	-1	-0.827	-0.917	14.453	-0.850	-0.850	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.904	-0.961	15.723	-0.364	-0.364	0.000	0.000	0.000	0.000
123	A	131	GLU	-1	-1.003	-0.996	11.417	-1.028	-1.028	0.000	0.000	0.000	0.000
124	A	132	ILE	0	0.011	0.004	9.837	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	133	MET	0	0.006	0.015	11.851	0.074	0.074	0.000	0.000	0.000	0.000
126	A	134	GLN	0	-0.021	-0.016	14.531	0.116	0.116	0.000	0.000	0.000	0.000
127	A	135	GLY	0	-0.016	-0.015	10.391	0.121	0.121	0.000	0.000	0.000	0.000
128	A	136	PHE	0	-0.015	-0.012	10.524	0.148	0.148	0.000	0.000	0.000	0.000
129	A	137	ILE	0	-0.009	-0.008	11.703	0.180	0.180	0.000	0.000	0.000	0.000
130	A	138	ARG	1	0.882	0.934	11.824	0.206	0.206	0.000	0.000	0.000	0.000
131	A	139	ALA	0	0.009	0.014	9.295	0.143	0.143	0.000	0.000	0.000	0.000
132	A	140	PHE	0	0.012	0.003	10.951	0.192	0.192	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.937	0.975	14.021	-0.053	-0.053	0.000	0.000	0.000	0.000
134	A	142	PRO	0	-0.009	0.025	13.014	0.001	0.001	0.000	0.000	0.000	0.000
135	A	143	LEU	0	0.008	-0.013	15.504	-0.053	-0.053	0.000	0.000	0.000	0.000
136	A	144	PRO	0	0.038	0.020	15.143	-0.042	-0.042	0.000	0.000	0.000	0.000
137	A	145	ARG	1	0.880	0.954	18.192	-0.384	-0.384	0.000	0.000	0.000	0.000
138	A	146	HIS	0	0.037	0.014	20.539	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	147	LEU	0	-0.031	-0.016	22.366	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	148	TRP	0	-0.017	-0.006	16.468	0.015	0.015	0.000	0.000	0.000	0.000
141	A	149	TYR	0	-0.045	-0.023	21.565	-0.038	-0.038	0.000	0.000	0.000	0.000
142	A	150	LEU	0	0.028	0.002	17.610	0.024	0.024	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.049	-0.025	20.661	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.805	-0.903	20.643	-0.188	-0.188	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.045	-0.015	19.769	0.021	0.021	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.874	0.919	22.904	0.120	0.120	0.000	0.000	0.000	0.000
147	A	155	GLN	0	0.020	0.002	23.163	0.032	0.032	0.000	0.000	0.000	0.000
148	A	156	MET	0	-0.039	-0.019	26.103	0.008	0.008	0.000	0.000	0.000	0.000
149	A	157	GLU	-1	-0.924	-0.939	27.761	-0.067	-0.067	0.000	0.000	0.000	0.000
150	A	158	GLU	-1	-0.808	-0.898	25.153	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	159	PRO	0	-0.047	-0.031	27.894	-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)