FMO DATABASE

FMODB ID: MVV1Z

Calculation Name: 5B0U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B0U

Chain ID: A

ChEMBL ID:

UniProt ID: Q9GV45

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	170
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1740811.897807
FMO2-HF: Nuclear repulsion	1674899.202392
FMO2-HF: Total energy	-65912.695415
FMO2-MP2: Total energy	-66108.335175

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:-1:GLU)

Summations of interaction energy for fragment #1(A:-1:GLU)

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.
-33.802	-37.406	23.474	-11.416	-8.453	0.124

Interaction energy analysis for fragmet #1(A:-1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.832 / q_NPA : -0.921

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	1	PHE	0	-0.015	0.007	3.856	-3.040	-1.282	-0.014	-0.810	-0.934	0.001
4	A	2	THR	0	-0.036	-0.043	6.208	-1.336	-1.336	0.000	0.000	0.000	0.000
5	A	3	LEU	0	0.046	0.004	9.926	0.458	0.458	0.000	0.000	0.000	0.000
6	A	4	GLU	-1	-0.902	-0.959	12.716	15.656	15.656	0.000	0.000	0.000	0.000
7	A	5	ASP	-1	-0.816	-0.878	8.287	24.946	24.946	0.000	0.000	0.000	0.000
8	A	6	PHE	0	-0.011	-0.014	10.635	-0.307	-0.307	0.000	0.000	0.000	0.000
9	A	7	VAL	0	-0.017	0.009	13.575	-1.183	-1.183	0.000	0.000	0.000	0.000
10	A	8	GLY	0	0.004	-0.006	15.934	0.475	0.475	0.000	0.000	0.000	0.000
11	A	9	ASP	-1	-0.796	-0.846	18.673	11.943	11.943	0.000	0.000	0.000	0.000
12	A	10	TRP	0	-0.038	-0.022	12.765	0.386	0.386	0.000	0.000	0.000	0.000
13	A	11	ARG	1	0.846	0.910	20.107	-13.616	-13.616	0.000	0.000	0.000	0.000
14	A	12	GLN	0	0.027	0.005	20.994	0.227	0.227	0.000	0.000	0.000	0.000
15	A	13	THR	0	-0.052	-0.021	18.937	-0.524	-0.524	0.000	0.000	0.000	0.000
16	A	14	ALA	0	0.062	0.031	19.900	-0.462	-0.462	0.000	0.000	0.000	0.000
17	A	15	GLY	0	0.001	-0.011	20.974	0.366	0.366	0.000	0.000	0.000	0.000
18	A	16	TYR	0	-0.029	0.005	21.993	-0.550	-0.550	0.000	0.000	0.000	0.000
19	A	17	ASN	0	0.002	-0.011	23.524	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	18	LEU	0	0.029	0.022	22.912	-0.233	-0.233	0.000	0.000	0.000	0.000
21	A	19	ASP	-1	-0.809	-0.896	25.724	10.780	10.780	0.000	0.000	0.000	0.000
22	A	20	GLN	0	0.081	0.036	29.343	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	21	VAL	0	-0.058	-0.017	25.043	-0.222	-0.222	0.000	0.000	0.000	0.000
24	A	22	LEU	0	0.033	0.012	26.835	-0.081	-0.081	0.000	0.000	0.000	0.000
25	A	23	GLU	-1	-0.916	-0.954	29.931	8.853	8.853	0.000	0.000	0.000	0.000
26	A	24	GLN	0	-0.056	-0.034	28.927	-0.427	-0.427	0.000	0.000	0.000	0.000
27	A	25	GLY	0	0.007	0.008	30.725	-0.061	-0.061	0.000	0.000	0.000	0.000
28	A	26	GLY	0	-0.038	-0.018	31.564	-0.096	-0.096	0.000	0.000	0.000	0.000
29	A	27	VAL	0	-0.068	-0.041	30.127	-0.193	-0.193	0.000	0.000	0.000	0.000
30	A	28	SER	0	0.034	0.019	32.235	0.253	0.253	0.000	0.000	0.000	0.000
31	A	29	SER	0	0.005	0.008	31.944	-0.286	-0.286	0.000	0.000	0.000	0.000
32	A	30	LEU	0	0.010	0.001	33.963	-0.155	-0.155	0.000	0.000	0.000	0.000
33	A	31	PHE	0	0.036	-0.002	33.557	-0.156	-0.156	0.000	0.000	0.000	0.000
34	A	32	GLN	0	-0.002	-0.009	32.493	0.030	0.030	0.000	0.000	0.000	0.000
35	A	33	ASN	0	-0.026	-0.010	35.302	-0.138	-0.138	0.000	0.000	0.000	0.000
36	A	34	LEU	0	-0.055	-0.014	38.592	-0.256	-0.256	0.000	0.000	0.000	0.000
37	A	35	GLY	0	0.011	0.008	38.189	-0.160	-0.160	0.000	0.000	0.000	0.000
38	A	36	VAL	0	-0.034	-0.005	37.299	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	37	SER	0	0.003	0.001	34.702	0.229	0.229	0.000	0.000	0.000	0.000
40	A	38	VAL	0	0.001	-0.005	31.308	-0.147	-0.147	0.000	0.000	0.000	0.000
41	A	39	THR	0	-0.035	-0.022	27.723	0.304	0.304	0.000	0.000	0.000	0.000
42	A	40	PRO	0	-0.036	-0.005	26.125	-0.123	-0.123	0.000	0.000	0.000	0.000
43	A	41	ILE	0	0.011	0.005	23.910	0.445	0.445	0.000	0.000	0.000	0.000
44	A	42	GLN	0	0.015	0.015	19.934	-0.411	-0.411	0.000	0.000	0.000	0.000
45	A	43	ARG	1	0.822	0.872	21.293	-11.087	-11.087	0.000	0.000	0.000	0.000
46	A	44	ILE	0	-0.010	0.001	17.177	-0.170	-0.170	0.000	0.000	0.000	0.000
47	A	45	VAL	0	-0.002	-0.003	19.729	0.038	0.038	0.000	0.000	0.000	0.000
48	A	46	LEU	0	0.071	0.034	16.199	0.148	0.148	0.000	0.000	0.000	0.000
49	A	47	SER	0	-0.073	-0.032	20.025	-0.882	-0.882	0.000	0.000	0.000	0.000
50	A	48	GLY	0	0.013	0.007	22.190	0.206	0.206	0.000	0.000	0.000	0.000
51	A	49	GLU	-1	-0.922	-0.960	19.478	15.025	15.025	0.000	0.000	0.000	0.000
52	A	50	ASN	0	-0.027	-0.016	18.150	0.601	0.601	0.000	0.000	0.000	0.000
53	A	51	GLY	0	0.091	0.026	19.196	0.364	0.364	0.000	0.000	0.000	0.000
54	A	52	LEU	0	-0.052	-0.020	16.174	0.276	0.276	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.834	0.915	20.455	-11.511	-11.511	0.000	0.000	0.000	0.000
56	A	54	ILE	0	0.008	0.010	19.597	0.326	0.326	0.000	0.000	0.000	0.000
57	A	55	ASP	-1	-0.858	-0.904	23.365	10.717	10.717	0.000	0.000	0.000	0.000
58	A	56	ILE	0	0.016	-0.001	24.346	0.307	0.307	0.000	0.000	0.000	0.000
59	A	57	HIS	0	0.052	0.029	26.391	-0.875	-0.875	0.000	0.000	0.000	0.000
60	A	58	VAL	0	-0.007	0.000	28.980	0.245	0.245	0.000	0.000	0.000	0.000
61	A	59	ILE	0	0.018	0.005	29.947	-0.356	-0.356	0.000	0.000	0.000	0.000
62	A	60	ILE	0	-0.007	-0.013	32.696	0.156	0.156	0.000	0.000	0.000	0.000
63	A	61	PRO	0	0.037	0.021	35.855	-0.103	-0.103	0.000	0.000	0.000	0.000
64	A	62	TYR	0	-0.052	-0.024	38.668	-0.065	-0.065	0.000	0.000	0.000	0.000
65	A	63	GLU	-1	-0.886	-0.934	41.874	6.903	6.903	0.000	0.000	0.000	0.000
66	A	64	GLY	0	-0.042	-0.030	41.688	0.191	0.191	0.000	0.000	0.000	0.000
67	A	65	LEU	0	-0.064	-0.019	40.950	0.082	0.082	0.000	0.000	0.000	0.000
68	A	66	SER	0	0.016	0.007	43.923	-0.134	-0.134	0.000	0.000	0.000	0.000
69	A	67	GLY	0	0.026	0.003	46.425	0.100	0.100	0.000	0.000	0.000	0.000
70	A	68	ASP	-1	-0.906	-0.961	48.273	6.442	6.442	0.000	0.000	0.000	0.000
71	A	69	GLN	0	0.017	0.008	42.652	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	70	MET	0	0.033	0.034	42.598	0.207	0.207	0.000	0.000	0.000	0.000
73	A	71	GLY	0	0.045	0.032	44.257	0.075	0.075	0.000	0.000	0.000	0.000
74	A	72	GLN	0	-0.068	-0.035	43.823	0.017	0.017	0.000	0.000	0.000	0.000
75	A	73	ILE	0	0.020	0.005	38.854	0.122	0.122	0.000	0.000	0.000	0.000
76	A	74	GLU	-1	-0.910	-0.960	40.926	7.082	7.082	0.000	0.000	0.000	0.000
77	A	75	LYS	1	0.838	0.908	43.118	-6.612	-6.612	0.000	0.000	0.000	0.000
78	A	76	ILE	0	-0.046	-0.015	39.160	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	77	PHE	0	0.023	-0.009	35.792	0.135	0.135	0.000	0.000	0.000	0.000
80	A	78	LYS	1	0.905	0.971	38.664	-7.433	-7.433	0.000	0.000	0.000	0.000
81	A	79	VAL	0	-0.039	-0.020	37.811	-0.180	-0.180	0.000	0.000	0.000	0.000
82	A	80	VAL	0	0.029	0.026	37.860	0.264	0.264	0.000	0.000	0.000	0.000
83	A	81	TYR	0	-0.035	-0.023	35.507	-0.101	-0.101	0.000	0.000	0.000	0.000
84	A	82	PRO	0	0.035	0.013	37.557	0.126	0.126	0.000	0.000	0.000	0.000
85	A	83	VAL	0	-0.082	-0.039	33.649	0.201	0.201	0.000	0.000	0.000	0.000
86	A	84	ASP	-1	-0.793	-0.890	36.258	8.376	8.376	0.000	0.000	0.000	0.000
87	A	85	ASP	-1	-0.913	-0.964	38.800	7.160	7.160	0.000	0.000	0.000	0.000
88	A	86	HIS	0	-0.064	-0.029	39.099	-0.172	-0.172	0.000	0.000	0.000	0.000
89	A	87	HIS	0	-0.067	-0.042	36.050	0.111	0.111	0.000	0.000	0.000	0.000
90	A	88	PHE	0	0.013	0.001	37.577	-0.097	-0.097	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.882	0.938	30.669	-9.424	-9.424	0.000	0.000	0.000	0.000
92	A	90	VAL	0	0.027	0.021	33.955	-0.278	-0.278	0.000	0.000	0.000	0.000
93	A	91	ILE	0	-0.048	-0.032	29.739	0.292	0.292	0.000	0.000	0.000	0.000
94	A	92	LEU	0	-0.012	0.007	30.072	-0.239	-0.239	0.000	0.000	0.000	0.000
95	A	93	HIS	0	-0.025	-0.012	26.824	0.390	0.390	0.000	0.000	0.000	0.000
96	A	94	TYR	0	-0.036	-0.057	22.383	-0.060	-0.060	0.000	0.000	0.000	0.000
97	A	95	GLY	0	0.109	0.042	26.334	-0.140	-0.140	0.000	0.000	0.000	0.000
98	A	96	THR	0	-0.078	-0.053	24.854	0.303	0.303	0.000	0.000	0.000	0.000
99	A	97	LEU	0	-0.058	-0.022	20.183	-0.167	-0.167	0.000	0.000	0.000	0.000
100	A	98	VAL	0	0.059	0.037	22.102	0.235	0.235	0.000	0.000	0.000	0.000
101	A	99	ILE	0	-0.059	-0.036	16.595	0.062	0.062	0.000	0.000	0.000	0.000
102	A	100	ASP	-1	-0.740	-0.839	18.448	14.456	14.456	0.000	0.000	0.000	0.000
103	A	101	GLY	0	-0.039	-0.016	20.682	0.099	0.099	0.000	0.000	0.000	0.000
104	A	102	VAL	0	-0.117	-0.063	21.284	-0.415	-0.415	0.000	0.000	0.000	0.000
105	A	103	THR	0	-0.011	-0.045	24.855	-0.770	-0.770	0.000	0.000	0.000	0.000
106	A	104	PRO	0	-0.051	-0.023	25.801	0.445	0.445	0.000	0.000	0.000	0.000
107	A	105	ASN	0	-0.021	0.010	23.591	-0.519	-0.519	0.000	0.000	0.000	0.000
108	A	106	MET	0	0.001	0.003	27.395	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	107	ILE	0	-0.033	-0.009	24.804	0.330	0.330	0.000	0.000	0.000	0.000
110	A	108	ASP	-1	-0.848	-0.947	28.409	9.929	9.929	0.000	0.000	0.000	0.000
111	A	109	TYR	0	-0.043	-0.028	24.551	-0.274	-0.274	0.000	0.000	0.000	0.000
112	A	110	PHE	0	0.013	0.008	26.519	-0.111	-0.111	0.000	0.000	0.000	0.000
113	A	111	GLY	0	-0.022	0.000	32.018	-0.293	-0.293	0.000	0.000	0.000	0.000
114	A	112	ARG	1	0.863	0.925	34.855	-8.887	-8.887	0.000	0.000	0.000	0.000
115	A	113	PRO	0	0.005	0.003	32.439	0.198	0.198	0.000	0.000	0.000	0.000
116	A	114	TYR	0	-0.044	-0.017	24.816	-0.301	-0.301	0.000	0.000	0.000	0.000
117	A	115	GLU	-1	-0.884	-0.940	29.677	10.289	10.289	0.000	0.000	0.000	0.000
118	A	116	GLY	0	-0.010	-0.023	25.457	0.124	0.124	0.000	0.000	0.000	0.000
119	A	117	ILE	0	0.001	0.015	22.241	0.165	0.165	0.000	0.000	0.000	0.000
120	A	118	ALA	0	0.008	-0.001	20.024	0.458	0.458	0.000	0.000	0.000	0.000
121	A	119	VAL	0	0.012	0.004	15.251	-0.194	-0.194	0.000	0.000	0.000	0.000
122	A	120	PHE	0	0.017	-0.002	8.987	0.351	0.351	0.000	0.000	0.000	0.000
123	A	121	ASP	-1	-0.826	-0.910	9.471	32.782	32.782	0.000	0.000	0.000	0.000
124	A	122	GLY	0	0.007	0.004	7.602	2.572	2.572	0.000	0.000	0.000	0.000
125	A	123	LYS	1	0.786	0.861	1.658	-124.995	-130.357	23.488	-10.606	-7.519	0.123
126	A	124	LYS	1	0.800	0.880	7.270	-27.817	-27.817	0.000	0.000	0.000	0.000
127	A	125	ILE	0	0.001	0.022	10.622	-0.694	-0.694	0.000	0.000	0.000	0.000
128	A	126	THR	0	-0.039	-0.026	14.340	0.144	0.144	0.000	0.000	0.000	0.000
129	A	127	VAL	0	0.031	0.023	16.688	-0.342	-0.342	0.000	0.000	0.000	0.000
130	A	128	THR	0	-0.048	-0.040	20.500	0.088	0.088	0.000	0.000	0.000	0.000
131	A	129	GLY	0	0.050	0.035	22.963	-0.218	-0.218	0.000	0.000	0.000	0.000
132	A	130	THR	0	-0.061	-0.037	26.772	0.326	0.326	0.000	0.000	0.000	0.000
133	A	131	LEU	0	0.038	0.036	29.181	-0.189	-0.189	0.000	0.000	0.000	0.000
134	A	132	TRP	0	0.053	0.013	31.754	-0.198	-0.198	0.000	0.000	0.000	0.000
135	A	133	ASN	0	-0.080	-0.050	34.103	-0.094	-0.094	0.000	0.000	0.000	0.000
136	A	134	GLY	0	0.018	0.016	34.681	-0.179	-0.179	0.000	0.000	0.000	0.000
137	A	135	ASN	0	-0.025	0.004	30.932	0.060	0.060	0.000	0.000	0.000	0.000
138	A	136	LYS	1	0.898	0.969	24.099	-12.944	-12.944	0.000	0.000	0.000	0.000
139	A	137	ILE	0	0.006	-0.004	24.709	0.075	0.075	0.000	0.000	0.000	0.000
140	A	138	ILE	0	-0.019	-0.016	19.193	0.108	0.108	0.000	0.000	0.000	0.000
141	A	139	ASP	-1	-0.808	-0.865	19.955	14.862	14.862	0.000	0.000	0.000	0.000
142	A	140	GLU	-1	-0.770	-0.866	14.456	21.946	21.946	0.000	0.000	0.000	0.000
143	A	141	ARG	1	0.826	0.902	14.593	-17.069	-17.069	0.000	0.000	0.000	0.000
144	A	142	LEU	0	0.004	0.000	7.288	0.727	0.727	0.000	0.000	0.000	0.000
145	A	143	ILE	0	0.024	0.032	7.668	-2.015	-2.015	0.000	0.000	0.000	0.000
146	A	144	ASN	0	-0.050	-0.035	7.264	6.425	6.425	0.000	0.000	0.000	0.000
147	A	145	PRO	0	0.008	-0.020	5.236	-0.833	-0.833	0.000	0.000	0.000	0.000
148	A	146	ASP	-1	-0.842	-0.882	7.103	23.138	23.138	0.000	0.000	0.000	0.000
149	A	147	GLY	0	-0.014	0.002	9.275	-1.948	-1.948	0.000	0.000	0.000	0.000
150	A	148	SER	0	-0.077	-0.052	10.272	-1.606	-1.606	0.000	0.000	0.000	0.000
151	A	149	LEU	0	0.014	0.008	11.501	1.878	1.878	0.000	0.000	0.000	0.000
152	A	150	LEU	0	-0.041	-0.013	12.690	-1.782	-1.782	0.000	0.000	0.000	0.000
153	A	151	PHE	0	-0.008	-0.002	14.388	0.619	0.619	0.000	0.000	0.000	0.000
154	A	152	ARG	1	0.847	0.902	13.225	-21.934	-21.934	0.000	0.000	0.000	0.000
155	A	153	VAL	0	0.031	0.013	18.522	0.099	0.099	0.000	0.000	0.000	0.000
156	A	154	THR	0	0.011	0.006	20.071	-0.151	-0.151	0.000	0.000	0.000	0.000
157	A	155	ILE	0	0.023	0.015	22.950	-0.055	-0.055	0.000	0.000	0.000	0.000
158	A	156	ASN	0	-0.018	-0.017	26.653	-0.082	-0.082	0.000	0.000	0.000	0.000
159	A	157	GLY	0	-0.013	0.003	24.947	-0.176	-0.176	0.000	0.000	0.000	0.000
160	A	158	VAL	0	-0.024	0.008	25.015	0.330	0.330	0.000	0.000	0.000	0.000
161	A	159	THR	0	0.028	-0.013	19.749	0.083	0.083	0.000	0.000	0.000	0.000
162	A	160	GLY	0	-0.006	0.002	22.245	-0.433	-0.433	0.000	0.000	0.000	0.000
163	A	161	TRP	0	-0.026	-0.022	18.352	0.597	0.597	0.000	0.000	0.000	0.000
164	A	162	ARG	1	0.861	0.913	19.597	-13.165	-13.165	0.000	0.000	0.000	0.000
165	A	163	LEU	0	0.002	0.016	14.536	0.693	0.693	0.000	0.000	0.000	0.000
166	A	164	CYS	0	-0.021	-0.018	16.845	-1.539	-1.539	0.000	0.000	0.000	0.000
167	A	165	GLU	-1	-0.796	-0.883	16.329	15.440	15.440	0.000	0.000	0.000	0.000
168	A	166	ARG	1	0.885	0.942	11.693	-19.725	-19.725	0.000	0.000	0.000	0.000
169	A	167	ILE	0	-0.016	-0.017	17.683	-0.232	-0.232	0.000	0.000	0.000	0.000
170	A	168	LEU	0	-0.008	0.003	18.971	0.293	0.293	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:GLU)