FMO DATABASE

FMODB ID: 1763Z

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:

Apendix: None

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	150
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1413017.284257
FMO2-HF: Nuclear repulsion	1354331.382403
FMO2-HF: Total energy	-58685.901854
FMO2-MP2: Total energy	-58858.004894

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.
-6.398	-3.435	0.24	-1.233	-1.972	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 : -0.028 / q_NPA : -0.022

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	-0.857	-0.933	3.814	-3.610	-1.207	-0.016	-1.024	-1.365	0.003
4	B	10	GLN	0	-0.047	-0.037	5.798	0.261	0.261	0.000	0.000	0.000	0.000
5	B	11	GLU	-1	-0.943	-0.965	8.707	-0.481	-0.481	0.000	0.000	0.000	0.000
6	B	12	ASP	-1	-0.868	-0.940	8.602	-1.032	-1.032	0.000	0.000	0.000	0.000
7	B	13	GLN	0	-0.070	-0.039	5.467	0.536	0.536	0.000	0.000	0.000	0.000
8	B	14	ASP	-1	-0.783	-0.907	9.956	-0.524	-0.524	0.000	0.000	0.000	0.000
9	B	15	THR	0	-0.019	-0.010	13.258	0.145	0.145	0.000	0.000	0.000	0.000
10	B	16	ILE	0	0.047	0.033	9.445	0.101	0.101	0.000	0.000	0.000	0.000
11	B	17	ILE	0	-0.036	-0.018	12.916	0.112	0.112	0.000	0.000	0.000	0.000
12	B	18	LEU	0	-0.040	-0.030	15.527	0.086	0.086	0.000	0.000	0.000	0.000
13	B	19	ASP	-1	-0.857	-0.917	16.861	-0.366	-0.366	0.000	0.000	0.000	0.000
14	B	20	ALA	0	-0.055	-0.027	17.236	0.044	0.044	0.000	0.000	0.000	0.000
15	B	21	ARG	1	0.834	0.920	19.095	0.358	0.358	0.000	0.000	0.000	0.000
16	B	22	ALA	0	-0.001	-0.010	21.516	0.032	0.032	0.000	0.000	0.000	0.000
17	B	23	GLY	0	-0.015	-0.003	22.186	0.024	0.024	0.000	0.000	0.000	0.000
18	B	24	ASP	-1	-0.853	-0.890	20.979	-0.230	-0.230	0.000	0.000	0.000	0.000
19	B	25	LEU	0	0.006	-0.017	20.287	-0.019	-0.019	0.000	0.000	0.000	0.000
20	B	26	ASP	-1	-0.951	-0.980	20.393	-0.172	-0.172	0.000	0.000	0.000	0.000
21	B	27	SER	0	0.006	-0.024	18.316	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	28	LEU	0	0.038	0.019	15.189	-0.031	-0.031	0.000	0.000	0.000	0.000
23	B	29	LYS	1	0.845	0.927	15.567	0.167	0.167	0.000	0.000	0.000	0.000
24	B	30	ASP	-1	-0.964	-0.953	16.708	-0.252	-0.252	0.000	0.000	0.000	0.000
25	B	31	ILE	0	0.070	0.032	11.382	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	32	PHE	0	-0.018	-0.017	9.046	-0.033	-0.033	0.000	0.000	0.000	0.000
27	B	33	THR	0	-0.112	-0.063	12.912	0.056	0.056	0.000	0.000	0.000	0.000
28	B	34	THR	0	-0.100	-0.058	14.131	0.039	0.039	0.000	0.000	0.000	0.000
29	B	35	LEU	0	-0.017	0.008	11.031	0.040	0.040	0.000	0.000	0.000	0.000
30	B	36	VAL	0	0.002	0.006	5.971	-0.124	-0.124	0.000	0.000	0.000	0.000
31	B	37	SER	0	0.010	0.009	6.954	0.127	0.127	0.000	0.000	0.000	0.000
32	B	38	PRO	0	0.046	0.004	8.381	-0.128	-0.128	0.000	0.000	0.000	0.000
33	B	39	GLU	-1	-0.976	-0.982	8.417	0.094	0.094	0.000	0.000	0.000	0.000
34	B	40	LEU	0	0.010	-0.009	2.691	-0.645	-0.085	0.256	-0.209	-0.607	-0.002
35	B	41	LEU	0	0.009	0.033	7.191	-0.190	-0.190	0.000	0.000	0.000	0.000
36	B	42	SER	0	-0.057	-0.040	10.246	-0.053	-0.053	0.000	0.000	0.000	0.000
37	B	43	THR	0	-0.096	-0.062	5.880	-0.083	-0.083	0.000	0.000	0.000	0.000
38	B	44	CYS	0	-0.053	-0.003	7.920	-0.177	-0.177	0.000	0.000	0.000	0.000
39	B	45	LYS	1	0.811	0.890	9.179	0.613	0.613	0.000	0.000	0.000	0.000
40	B	46	GLU	-1	-0.816	-0.877	11.433	-0.443	-0.443	0.000	0.000	0.000	0.000
41	B	47	SER	0	-0.037	-0.018	13.050	0.000	0.000	0.000	0.000	0.000	0.000
42	B	48	GLU	-1	-0.958	-0.975	14.055	-0.279	-0.279	0.000	0.000	0.000	0.000
43	B	49	SER	0	-0.046	-0.068	17.425	0.025	0.025	0.000	0.000	0.000	0.000
44	B	50	ASP	-1	-0.820	-0.896	13.859	-0.371	-0.371	0.000	0.000	0.000	0.000
45	B	51	SER	0	-0.022	-0.018	15.047	0.022	0.022	0.000	0.000	0.000	0.000
46	B	52	THR	0	0.063	0.027	13.606	-0.053	-0.053	0.000	0.000	0.000	0.000
47	B	53	ALA	0	0.056	0.011	14.286	0.030	0.030	0.000	0.000	0.000	0.000
48	B	54	LEU	0	0.007	0.008	15.989	0.037	0.037	0.000	0.000	0.000	0.000
49	B	55	HIS	0	-0.006	0.000	17.870	0.005	0.005	0.000	0.000	0.000	0.000
50	B	56	MET	0	-0.029	0.002	18.203	0.043	0.043	0.000	0.000	0.000	0.000
51	B	57	ALA	0	0.027	0.014	20.251	0.024	0.024	0.000	0.000	0.000	0.000
52	B	58	ALA	0	-0.013	-0.008	22.092	0.024	0.024	0.000	0.000	0.000	0.000
53	B	59	ALA	0	-0.028	-0.018	23.757	0.020	0.020	0.000	0.000	0.000	0.000
54	B	60	ASN	0	-0.047	-0.042	24.506	0.022	0.022	0.000	0.000	0.000	0.000
55	B	61	GLY	0	-0.063	-0.030	26.835	0.008	0.008	0.000	0.000	0.000	0.000
56	B	62	HIS	0	-0.005	0.028	24.029	0.022	0.022	0.000	0.000	0.000	0.000
57	B	63	ILE	0	0.022	0.005	25.074	-0.013	-0.013	0.000	0.000	0.000	0.000
58	B	64	GLU	-1	-0.895	-0.952	25.824	-0.128	-0.128	0.000	0.000	0.000	0.000
59	B	65	THR	0	0.006	-0.002	20.412	0.001	0.001	0.000	0.000	0.000	0.000
60	B	66	VAL	0	-0.019	-0.008	20.943	-0.016	-0.016	0.000	0.000	0.000	0.000
61	B	67	ARG	1	0.839	0.889	21.673	0.105	0.105	0.000	0.000	0.000	0.000
62	B	68	TYR	0	0.024	0.016	16.571	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	69	ILE	0	0.007	0.001	16.193	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	70	LEU	0	-0.015	-0.002	17.362	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	71	GLU	-1	-0.886	-0.945	19.472	-0.103	-0.103	0.000	0.000	0.000	0.000
66	B	72	THR	0	-0.080	-0.049	14.212	0.021	0.021	0.000	0.000	0.000	0.000
67	B	73	VAL	0	0.014	0.006	13.665	0.011	0.011	0.000	0.000	0.000	0.000
68	B	74	SER	0	-0.048	-0.018	15.692	0.027	0.027	0.000	0.000	0.000	0.000
69	B	75	ARG	1	0.828	0.909	17.744	0.114	0.114	0.000	0.000	0.000	0.000
70	B	76	ALA	0	-0.018	0.000	12.817	0.027	0.027	0.000	0.000	0.000	0.000
71	B	77	ASN	0	-0.029	0.009	11.095	-0.025	-0.025	0.000	0.000	0.000	0.000
72	B	78	SER	0	-0.041	-0.039	14.946	0.013	0.013	0.000	0.000	0.000	0.000
73	B	79	ALA	0	0.052	0.001	17.335	-0.019	-0.019	0.000	0.000	0.000	0.000
74	B	80	GLU	-1	-0.834	-0.901	18.429	-0.055	-0.055	0.000	0.000	0.000	0.000
75	B	81	ASP	-1	-0.830	-0.895	13.868	-0.057	-0.057	0.000	0.000	0.000	0.000
76	B	82	LEU	0	-0.005	0.006	15.632	-0.035	-0.035	0.000	0.000	0.000	0.000
77	B	83	LYS	1	0.843	0.903	17.753	0.040	0.040	0.000	0.000	0.000	0.000
78	B	84	ALA	0	-0.025	-0.023	16.120	-0.007	-0.007	0.000	0.000	0.000	0.000
79	B	85	PHE	0	0.036	0.024	13.503	-0.021	-0.021	0.000	0.000	0.000	0.000
80	B	86	VAL	0	0.003	-0.002	16.284	-0.018	-0.018	0.000	0.000	0.000	0.000
81	B	87	ASN	0	-0.076	-0.028	19.719	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	88	GLU	-1	-0.820	-0.894	14.522	-0.306	-0.306	0.000	0.000	0.000	0.000
83	B	89	VAL	0	-0.050	-0.028	17.993	0.004	0.004	0.000	0.000	0.000	0.000
84	B	90	ASN	0	0.054	0.031	17.800	0.007	0.007	0.000	0.000	0.000	0.000
85	B	91	LYS	1	0.875	0.926	15.369	0.391	0.391	0.000	0.000	0.000	0.000
86	B	92	THR	0	-0.079	-0.037	20.186	0.020	0.020	0.000	0.000	0.000	0.000
87	B	93	GLY	0	-0.009	-0.021	22.004	0.020	0.020	0.000	0.000	0.000	0.000
88	B	94	ASN	0	-0.003	0.012	22.629	0.024	0.024	0.000	0.000	0.000	0.000
89	B	95	THR	0	0.103	0.051	21.411	-0.021	-0.021	0.000	0.000	0.000	0.000
90	B	96	ALA	0	0.036	0.007	20.512	0.002	0.002	0.000	0.000	0.000	0.000
91	B	97	LEU	0	0.057	0.034	22.395	0.006	0.006	0.000	0.000	0.000	0.000
92	B	98	HIS	0	0.022	0.041	25.536	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	99	TRP	0	-0.004	-0.011	21.300	0.004	0.004	0.000	0.000	0.000	0.000
94	B	100	ALA	0	0.027	0.025	26.282	0.005	0.005	0.000	0.000	0.000	0.000
95	B	101	SER	0	-0.008	-0.020	27.878	0.011	0.011	0.000	0.000	0.000	0.000
96	B	102	LEU	0	-0.010	0.013	29.575	0.006	0.006	0.000	0.000	0.000	0.000
97	B	103	ASN	0	-0.078	-0.058	28.163	0.010	0.010	0.000	0.000	0.000	0.000
98	B	104	GLY	0	-0.025	-0.012	31.523	0.003	0.003	0.000	0.000	0.000	0.000
99	B	105	LYS	1	0.879	0.955	28.885	0.147	0.147	0.000	0.000	0.000	0.000
100	B	106	LEU	0	0.057	0.012	30.869	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	107	ASP	-1	-0.876	-0.935	31.083	-0.119	-0.119	0.000	0.000	0.000	0.000
102	B	108	VAL	0	0.010	-0.007	25.691	0.000	0.000	0.000	0.000	0.000	0.000
103	B	109	VAL	0	0.009	0.013	27.755	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	110	LYS	1	0.940	0.972	29.742	0.080	0.080	0.000	0.000	0.000	0.000
105	B	111	LEU	0	-0.029	0.008	25.281	0.003	0.003	0.000	0.000	0.000	0.000
106	B	112	LEU	0	0.002	-0.023	22.937	0.001	0.001	0.000	0.000	0.000	0.000
107	B	113	CYS	0	-0.015	0.010	26.413	0.001	0.001	0.000	0.000	0.000	0.000
108	B	114	ASP	-1	-0.880	-0.910	29.235	-0.067	-0.067	0.000	0.000	0.000	0.000
109	B	115	GLU	-1	-0.840	-0.885	27.629	-0.091	-0.091	0.000	0.000	0.000	0.000
110	B	116	TYR	0	-0.026	-0.027	22.294	0.000	0.000	0.000	0.000	0.000	0.000
111	B	117	GLU	-1	-1.001	-0.974	24.656	-0.064	-0.064	0.000	0.000	0.000	0.000
112	B	118	ALA	0	0.009	-0.003	24.944	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	119	ASP	-1	-0.822	-0.936	25.531	-0.073	-0.073	0.000	0.000	0.000	0.000
114	B	120	PRO	0	-0.067	-0.029	27.054	-0.010	-0.010	0.000	0.000	0.000	0.000
115	B	121	PHE	0	0.023	-0.013	29.642	0.001	0.001	0.000	0.000	0.000	0.000
116	B	122	ILE	0	-0.015	0.013	24.199	0.002	0.002	0.000	0.000	0.000	0.000
117	B	123	ARG	1	0.801	0.883	27.601	0.061	0.061	0.000	0.000	0.000	0.000
118	B	124	ASN	0	-0.012	-0.007	26.357	0.005	0.005	0.000	0.000	0.000	0.000
119	B	125	LYS	1	0.850	0.910	22.520	0.154	0.154	0.000	0.000	0.000	0.000
120	B	126	PHE	0	-0.063	-0.031	27.926	0.005	0.005	0.000	0.000	0.000	0.000
121	B	127	GLY	0	-0.018	-0.001	30.524	0.007	0.007	0.000	0.000	0.000	0.000
122	B	128	HIS	1	0.842	0.935	31.199	0.094	0.094	0.000	0.000	0.000	0.000
123	B	129	ASP	-1	-0.759	-0.871	29.967	-0.085	-0.085	0.000	0.000	0.000	0.000
124	B	130	ALA	0	-0.018	-0.011	28.896	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	131	ILE	0	0.023	0.019	30.748	0.000	0.000	0.000	0.000	0.000	0.000
126	B	132	PHE	0	-0.006	0.013	34.129	0.002	0.002	0.000	0.000	0.000	0.000
127	B	133	GLU	-1	-0.865	-0.964	30.053	-0.110	-0.110	0.000	0.000	0.000	0.000
128	B	134	ALA	0	-0.033	-0.016	33.389	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	135	GLU	-1	-0.878	-0.938	34.906	-0.066	-0.066	0.000	0.000	0.000	0.000
130	B	136	ASN	0	-0.081	-0.027	35.258	0.006	0.006	0.000	0.000	0.000	0.000
131	B	137	SER	0	-0.067	-0.035	34.659	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	138	GLY	0	0.010	0.003	37.095	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	139	LYS	1	0.776	0.907	34.797	0.104	0.104	0.000	0.000	0.000	0.000
134	B	140	GLU	-1	-0.827	-0.931	37.834	-0.064	-0.064	0.000	0.000	0.000	0.000
135	B	141	GLU	-1	-1.018	-0.998	38.394	-0.074	-0.074	0.000	0.000	0.000	0.000
136	B	142	VAL	0	-0.033	-0.025	33.015	0.001	0.001	0.000	0.000	0.000	0.000
137	B	143	GLU	-1	-0.779	-0.899	36.109	-0.072	-0.072	0.000	0.000	0.000	0.000
138	B	144	THR	0	-0.044	-0.029	37.990	0.005	0.005	0.000	0.000	0.000	0.000
139	B	145	TYR	0	-0.140	-0.102	32.768	0.004	0.004	0.000	0.000	0.000	0.000
140	B	146	PHE	0	0.035	0.002	30.972	0.002	0.002	0.000	0.000	0.000	0.000
141	B	147	LEU	0	0.012	0.012	36.532	0.003	0.003	0.000	0.000	0.000	0.000
142	B	148	LYS	1	0.851	0.944	39.916	0.057	0.057	0.000	0.000	0.000	0.000
143	B	149	LYS	1	0.800	0.903	32.270	0.073	0.073	0.000	0.000	0.000	0.000
144	B	150	TYR	0	-0.020	-0.023	30.513	0.001	0.001	0.000	0.000	0.000	0.000
145	B	151	ASP	-1	-0.933	-0.957	37.406	-0.038	-0.038	0.000	0.000	0.000	0.000
146	B	152	VAL	0	-0.036	-0.013	37.194	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	153	GLU	-1	-0.933	-0.963	39.773	-0.034	-0.034	0.000	0.000	0.000	0.000
148	B	154	PRO	0	-0.069	-0.036	40.715	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	155	GLU	-1	-0.826	-0.906	37.170	-0.049	-0.049	0.000	0.000	0.000	0.000
150	B	156	ASP	-1	-1.048	-1.017	41.240	-0.033	-0.033	0.000	0.000	0.000	0.000

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