FMO DATABASE

FMODB ID: V5K61

Calculation Name: 4BSZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BSZ

Chain ID: B

ChEMBL ID:

UniProt ID: P05750

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	150
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1410980.397013
FMO2-HF: Nuclear repulsion	1352295.4551
FMO2-HF: Total energy	-58684.941913
FMO2-MP2: Total energy	-58856.973429

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:7:PRO)

Summations of interaction energy for fragment #1(B:7:PRO)

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.
-6.685	-4.239	0.62	-1.062	-2.005	-0.001

Interaction energy analysis for fragmet #1(B:7:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.031

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	9	ASP	-1	-0.868	-0.934	3.653	-3.401	-1.464	-0.004	-0.751	-1.183	0.001
4	B	10	GLN	0	-0.042	-0.031	5.830	0.349	0.349	0.000	0.000	0.000	0.000
5	B	11	GLU	-1	-0.918	-0.948	9.144	-0.491	-0.491	0.000	0.000	0.000	0.000
6	B	12	ASP	-1	-0.861	-0.938	8.408	-1.074	-1.074	0.000	0.000	0.000	0.000
7	B	13	GLN	0	-0.074	-0.043	5.348	0.591	0.591	0.000	0.000	0.000	0.000
8	B	14	ASP	-1	-0.835	-0.933	9.711	-0.590	-0.590	0.000	0.000	0.000	0.000
9	B	15	THR	0	-0.025	-0.016	13.095	0.152	0.152	0.000	0.000	0.000	0.000
10	B	16	ILE	0	0.030	0.023	9.289	0.104	0.104	0.000	0.000	0.000	0.000
11	B	17	ILE	0	-0.023	-0.021	12.896	0.113	0.113	0.000	0.000	0.000	0.000
12	B	18	LEU	0	-0.044	-0.030	15.447	0.090	0.090	0.000	0.000	0.000	0.000
13	B	19	ASP	-1	-0.851	-0.912	16.635	-0.367	-0.367	0.000	0.000	0.000	0.000
14	B	20	ALA	0	-0.061	-0.029	17.082	0.045	0.045	0.000	0.000	0.000	0.000
15	B	21	ARG	1	0.887	0.946	18.905	0.350	0.350	0.000	0.000	0.000	0.000
16	B	22	ALA	0	-0.019	-0.023	21.452	0.033	0.033	0.000	0.000	0.000	0.000
17	B	23	GLY	0	-0.015	-0.002	21.997	0.026	0.026	0.000	0.000	0.000	0.000
18	B	24	ASP	-1	-0.859	-0.911	20.643	-0.233	-0.233	0.000	0.000	0.000	0.000
19	B	25	LEU	0	-0.010	-0.026	20.083	-0.020	-0.020	0.000	0.000	0.000	0.000
20	B	26	ASP	-1	-0.958	-0.979	20.297	-0.185	-0.185	0.000	0.000	0.000	0.000
21	B	27	SER	0	0.008	-0.008	18.145	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	28	LEU	0	0.036	0.020	15.106	-0.035	-0.035	0.000	0.000	0.000	0.000
23	B	29	LYS	1	0.896	0.942	15.491	0.171	0.171	0.000	0.000	0.000	0.000
24	B	30	ASP	-1	-0.962	-0.964	16.685	-0.248	-0.248	0.000	0.000	0.000	0.000
25	B	31	ILE	0	0.043	0.020	11.294	0.001	0.001	0.000	0.000	0.000	0.000
26	B	32	PHE	0	-0.033	-0.024	9.232	-0.029	-0.029	0.000	0.000	0.000	0.000
27	B	33	THR	0	-0.092	-0.037	12.889	0.056	0.056	0.000	0.000	0.000	0.000
28	B	34	THR	0	-0.086	-0.049	14.192	0.041	0.041	0.000	0.000	0.000	0.000
29	B	35	LEU	0	-0.012	0.005	10.978	0.047	0.047	0.000	0.000	0.000	0.000
30	B	36	VAL	0	0.002	0.008	5.930	-0.126	-0.126	0.000	0.000	0.000	0.000
31	B	37	SER	0	-0.005	0.001	6.996	0.140	0.140	0.000	0.000	0.000	0.000
32	B	38	PRO	0	0.048	0.000	8.360	-0.144	-0.144	0.000	0.000	0.000	0.000
33	B	39	GLU	-1	-0.971	-0.975	8.475	-0.057	-0.057	0.000	0.000	0.000	0.000
34	B	40	LEU	0	-0.001	-0.017	2.408	-0.706	-0.197	0.624	-0.311	-0.822	-0.002
35	B	41	LEU	0	0.006	0.017	7.097	-0.180	-0.180	0.000	0.000	0.000	0.000
36	B	42	SER	0	-0.046	-0.021	10.103	-0.052	-0.052	0.000	0.000	0.000	0.000
37	B	43	THR	0	-0.085	-0.042	6.020	-0.084	-0.084	0.000	0.000	0.000	0.000
38	B	44	CYS	0	-0.049	-0.005	7.974	-0.187	-0.187	0.000	0.000	0.000	0.000
39	B	45	LYS	1	0.897	0.956	9.201	0.789	0.789	0.000	0.000	0.000	0.000
40	B	46	GLU	-1	-0.858	-0.917	11.208	-0.510	-0.510	0.000	0.000	0.000	0.000
41	B	47	SER	0	-0.013	-0.003	13.329	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	48	GLU	-1	-0.973	-0.981	14.305	-0.311	-0.311	0.000	0.000	0.000	0.000
43	B	49	SER	0	-0.059	-0.057	17.490	0.019	0.019	0.000	0.000	0.000	0.000
44	B	50	ASP	-1	-0.897	-0.949	13.215	-0.493	-0.493	0.000	0.000	0.000	0.000
45	B	51	SER	0	-0.044	-0.020	14.991	0.022	0.022	0.000	0.000	0.000	0.000
46	B	52	THR	0	0.073	0.042	13.782	-0.054	-0.054	0.000	0.000	0.000	0.000
47	B	53	ALA	0	0.057	0.011	14.395	0.038	0.038	0.000	0.000	0.000	0.000
48	B	54	LEU	0	0.007	0.009	16.070	0.044	0.044	0.000	0.000	0.000	0.000
49	B	55	HIS	0	-0.016	-0.025	18.304	0.009	0.009	0.000	0.000	0.000	0.000
50	B	56	MET	0	-0.017	0.003	17.893	0.049	0.049	0.000	0.000	0.000	0.000
51	B	57	ALA	0	0.027	0.015	20.328	0.027	0.027	0.000	0.000	0.000	0.000
52	B	58	ALA	0	-0.019	-0.009	22.202	0.027	0.027	0.000	0.000	0.000	0.000
53	B	59	ALA	0	-0.040	-0.024	23.814	0.022	0.022	0.000	0.000	0.000	0.000
54	B	60	ASN	0	-0.063	-0.043	24.498	0.025	0.025	0.000	0.000	0.000	0.000
55	B	61	GLY	0	-0.056	-0.023	26.860	0.010	0.010	0.000	0.000	0.000	0.000
56	B	62	HIS	0	0.004	0.031	23.993	0.023	0.023	0.000	0.000	0.000	0.000
57	B	63	ILE	0	0.022	0.003	24.908	-0.015	-0.015	0.000	0.000	0.000	0.000
58	B	64	GLU	-1	-0.903	-0.956	25.680	-0.148	-0.148	0.000	0.000	0.000	0.000
59	B	65	THR	0	0.012	0.000	20.211	0.001	0.001	0.000	0.000	0.000	0.000
60	B	66	VAL	0	-0.018	-0.007	20.800	-0.020	-0.020	0.000	0.000	0.000	0.000
61	B	67	ARG	1	0.935	0.971	21.551	0.127	0.127	0.000	0.000	0.000	0.000
62	B	68	TYR	0	0.038	0.030	15.755	0.018	0.018	0.000	0.000	0.000	0.000
63	B	69	ILE	0	-0.006	-0.007	16.055	-0.008	-0.008	0.000	0.000	0.000	0.000
64	B	70	LEU	0	-0.014	-0.003	17.245	-0.012	-0.012	0.000	0.000	0.000	0.000
65	B	71	GLU	-1	-0.949	-0.977	19.378	-0.144	-0.144	0.000	0.000	0.000	0.000
66	B	72	THR	0	-0.058	-0.039	14.159	0.020	0.020	0.000	0.000	0.000	0.000
67	B	73	VAL	0	0.001	0.002	13.781	0.007	0.007	0.000	0.000	0.000	0.000
68	B	74	SER	0	-0.054	-0.018	15.609	0.024	0.024	0.000	0.000	0.000	0.000
69	B	75	ARG	1	0.898	0.945	17.698	0.140	0.140	0.000	0.000	0.000	0.000
70	B	76	ALA	0	-0.026	-0.009	12.827	0.030	0.030	0.000	0.000	0.000	0.000
71	B	77	ASN	0	0.006	0.021	10.980	-0.025	-0.025	0.000	0.000	0.000	0.000
72	B	78	SER	0	0.010	0.009	14.805	0.023	0.023	0.000	0.000	0.000	0.000
73	B	79	ALA	0	0.052	0.001	17.093	-0.019	-0.019	0.000	0.000	0.000	0.000
74	B	80	GLU	-1	-0.973	-0.988	17.714	-0.106	-0.106	0.000	0.000	0.000	0.000
75	B	81	ASP	-1	-0.894	-0.956	12.600	-0.206	-0.206	0.000	0.000	0.000	0.000
76	B	82	LEU	0	-0.027	-0.003	15.712	-0.037	-0.037	0.000	0.000	0.000	0.000
77	B	83	LYS	1	0.972	0.985	17.886	0.092	0.092	0.000	0.000	0.000	0.000
78	B	84	ALA	0	-0.010	-0.018	16.167	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	85	PHE	0	0.030	0.020	13.699	-0.023	-0.023	0.000	0.000	0.000	0.000
80	B	86	VAL	0	-0.003	-0.006	16.652	-0.016	-0.016	0.000	0.000	0.000	0.000
81	B	87	ASN	0	-0.066	-0.024	20.063	0.004	0.004	0.000	0.000	0.000	0.000
82	B	88	GLU	-1	-0.872	-0.930	14.774	-0.405	-0.405	0.000	0.000	0.000	0.000
83	B	89	VAL	0	-0.054	-0.030	18.202	0.012	0.012	0.000	0.000	0.000	0.000
84	B	90	ASN	0	0.080	0.046	17.750	0.003	0.003	0.000	0.000	0.000	0.000
85	B	91	LYS	1	0.958	0.964	15.744	0.436	0.436	0.000	0.000	0.000	0.000
86	B	92	THR	0	-0.087	-0.042	20.050	0.024	0.024	0.000	0.000	0.000	0.000
87	B	93	GLY	0	-0.008	-0.020	21.945	0.024	0.024	0.000	0.000	0.000	0.000
88	B	94	ASN	0	0.004	0.013	22.610	0.027	0.027	0.000	0.000	0.000	0.000
89	B	95	THR	0	0.113	0.068	21.465	-0.024	-0.024	0.000	0.000	0.000	0.000
90	B	96	ALA	0	0.043	0.007	20.735	0.004	0.004	0.000	0.000	0.000	0.000
91	B	97	LEU	0	0.038	0.027	22.533	0.009	0.009	0.000	0.000	0.000	0.000
92	B	98	HIS	0	0.015	0.035	25.544	0.000	0.000	0.000	0.000	0.000	0.000
93	B	99	TRP	0	0.001	-0.002	21.287	0.006	0.006	0.000	0.000	0.000	0.000
94	B	100	ALA	0	0.016	0.016	26.388	0.008	0.008	0.000	0.000	0.000	0.000
95	B	101	SER	0	-0.012	-0.027	27.988	0.013	0.013	0.000	0.000	0.000	0.000
96	B	102	LEU	0	-0.011	0.017	29.405	0.007	0.007	0.000	0.000	0.000	0.000
97	B	103	ASN	0	-0.087	-0.066	28.232	0.013	0.013	0.000	0.000	0.000	0.000
98	B	104	GLY	0	-0.036	-0.018	31.547	0.004	0.004	0.000	0.000	0.000	0.000
99	B	105	LYS	1	0.903	0.959	29.089	0.161	0.161	0.000	0.000	0.000	0.000
100	B	106	LEU	0	0.057	0.014	31.052	-0.004	-0.004	0.000	0.000	0.000	0.000
101	B	107	ASP	-1	-0.876	-0.935	31.368	-0.137	-0.137	0.000	0.000	0.000	0.000
102	B	108	VAL	0	0.011	-0.007	26.058	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	109	VAL	0	0.009	0.012	28.035	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	110	LYS	1	0.956	0.975	29.997	0.095	0.095	0.000	0.000	0.000	0.000
105	B	111	LEU	0	-0.017	0.010	25.463	0.003	0.003	0.000	0.000	0.000	0.000
106	B	112	LEU	0	-0.006	-0.025	23.361	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	113	CYS	0	-0.032	0.000	26.753	0.001	0.001	0.000	0.000	0.000	0.000
108	B	114	ASP	-1	-0.893	-0.931	29.599	-0.089	-0.089	0.000	0.000	0.000	0.000
109	B	115	GLU	-1	-0.947	-0.976	27.677	-0.109	-0.109	0.000	0.000	0.000	0.000
110	B	116	TYR	0	-0.025	-0.023	22.374	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	117	GLU	-1	-1.004	-0.977	24.989	-0.101	-0.101	0.000	0.000	0.000	0.000
112	B	118	ALA	0	-0.003	-0.008	25.295	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	119	ASP	-1	-0.869	-0.957	25.857	-0.103	-0.103	0.000	0.000	0.000	0.000
114	B	120	PRO	0	-0.041	-0.021	27.313	-0.012	-0.012	0.000	0.000	0.000	0.000
115	B	121	PHE	0	0.038	0.008	29.912	0.002	0.002	0.000	0.000	0.000	0.000
116	B	122	ILE	0	-0.014	0.009	24.395	0.002	0.002	0.000	0.000	0.000	0.000
117	B	123	ARG	1	0.936	0.962	27.792	0.090	0.090	0.000	0.000	0.000	0.000
118	B	124	ASN	0	0.030	0.021	26.387	0.004	0.004	0.000	0.000	0.000	0.000
119	B	125	LYS	1	0.848	0.907	22.443	0.201	0.201	0.000	0.000	0.000	0.000
120	B	126	PHE	0	-0.064	-0.032	27.868	0.008	0.008	0.000	0.000	0.000	0.000
121	B	127	GLY	0	-0.023	-0.004	30.518	0.008	0.008	0.000	0.000	0.000	0.000
122	B	128	HIS	1	0.859	0.937	31.225	0.115	0.115	0.000	0.000	0.000	0.000
123	B	129	ASP	-1	-0.806	-0.892	30.050	-0.113	-0.113	0.000	0.000	0.000	0.000
124	B	130	ALA	0	-0.008	-0.012	29.081	0.000	0.000	0.000	0.000	0.000	0.000
125	B	131	ILE	0	0.020	0.017	30.892	0.001	0.001	0.000	0.000	0.000	0.000
126	B	132	PHE	0	0.010	0.013	34.197	0.003	0.003	0.000	0.000	0.000	0.000
127	B	133	GLU	-1	-0.936	-0.991	30.097	-0.136	-0.136	0.000	0.000	0.000	0.000
128	B	134	ALA	0	-0.037	-0.014	33.445	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	135	GLU	-1	-0.862	-0.925	35.002	-0.082	-0.082	0.000	0.000	0.000	0.000
130	B	136	ASN	0	-0.077	-0.031	35.626	0.007	0.007	0.000	0.000	0.000	0.000
131	B	137	SER	0	-0.054	-0.029	34.636	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	138	GLY	0	-0.020	-0.006	37.094	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	139	LYS	1	0.833	0.936	34.951	0.121	0.121	0.000	0.000	0.000	0.000
134	B	140	GLU	-1	-0.812	-0.927	37.960	-0.080	-0.080	0.000	0.000	0.000	0.000
135	B	141	GLU	-1	-1.030	-0.998	38.613	-0.087	-0.087	0.000	0.000	0.000	0.000
136	B	142	VAL	0	-0.033	-0.024	33.125	0.001	0.001	0.000	0.000	0.000	0.000
137	B	143	GLU	-1	-0.792	-0.898	36.297	-0.093	-0.093	0.000	0.000	0.000	0.000
138	B	144	THR	0	-0.043	-0.036	38.172	0.005	0.005	0.000	0.000	0.000	0.000
139	B	145	TYR	0	-0.124	-0.085	33.110	0.003	0.003	0.000	0.000	0.000	0.000
140	B	146	PHE	0	0.033	0.003	31.262	0.001	0.001	0.000	0.000	0.000	0.000
141	B	147	LEU	0	0.018	0.012	36.796	0.003	0.003	0.000	0.000	0.000	0.000
142	B	148	LYS	1	0.859	0.947	40.207	0.072	0.072	0.000	0.000	0.000	0.000
143	B	149	LYS	1	0.778	0.908	33.227	0.096	0.096	0.000	0.000	0.000	0.000
144	B	150	TYR	0	-0.007	-0.020	31.263	0.000	0.000	0.000	0.000	0.000	0.000
145	B	151	ASP	-1	-0.932	-0.956	37.743	-0.055	-0.055	0.000	0.000	0.000	0.000
146	B	152	VAL	0	-0.029	-0.009	37.461	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	153	GLU	-1	-0.934	-0.964	40.042	-0.049	-0.049	0.000	0.000	0.000	0.000
148	B	154	PRO	0	-0.083	-0.050	40.930	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	155	GLU	-1	-0.903	-0.948	38.656	-0.060	-0.060	0.000	0.000	0.000	0.000
150	B	156	ASP	-1	-1.066	-1.027	41.072	-0.049	-0.049	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:7:PRO)