FMO DATABASE

FMODB ID: G6Y41

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1421176.322631
FMO2-HF: Nuclear repulsion	1362490.069147
FMO2-HF: Total energy	-58686.253484
FMO2-MP2: Total energy	-58858.408815

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.
-6.554	-3.769	0.045	-1.093	-1.737	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 : -0.022 / q_NPA : -0.015

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	-0.882	-0.945	3.564	-3.617	-1.362	0.010	-0.981	-1.284	0.002
4	B	10	GLN	0	-0.037	-0.034	5.385	0.208	0.306	-0.001	-0.006	-0.092	0.000
5	B	11	GLU	-1	-0.940	-0.964	8.248	-0.463	-0.463	0.000	0.000	0.000	0.000
6	B	12	ASP	-1	-0.870	-0.930	8.399	-1.244	-1.244	0.000	0.000	0.000	0.000
7	B	13	GLN	0	-0.018	-0.018	4.889	0.656	0.656	0.000	0.000	0.000	0.000
8	B	14	ASP	-1	-0.753	-0.876	9.521	-0.519	-0.519	0.000	0.000	0.000	0.000
9	B	15	THR	0	-0.054	-0.032	12.668	0.166	0.166	0.000	0.000	0.000	0.000
10	B	16	ILE	0	0.047	0.025	9.698	0.118	0.118	0.000	0.000	0.000	0.000
11	B	17	ILE	0	-0.050	-0.018	12.761	0.119	0.119	0.000	0.000	0.000	0.000
12	B	18	LEU	0	-0.027	-0.017	15.343	0.099	0.099	0.000	0.000	0.000	0.000
13	B	19	ASP	-1	-0.863	-0.917	16.509	-0.441	-0.441	0.000	0.000	0.000	0.000
14	B	20	ALA	0	-0.052	-0.026	16.948	0.053	0.053	0.000	0.000	0.000	0.000
15	B	21	ARG	1	0.805	0.893	18.879	0.395	0.395	0.000	0.000	0.000	0.000
16	B	22	ALA	0	-0.016	-0.016	21.333	0.038	0.038	0.000	0.000	0.000	0.000
17	B	23	GLY	0	-0.001	-0.006	22.089	0.028	0.028	0.000	0.000	0.000	0.000
18	B	24	ASP	-1	-0.842	-0.888	21.040	-0.273	-0.273	0.000	0.000	0.000	0.000
19	B	25	LEU	0	0.027	0.003	20.257	-0.028	-0.028	0.000	0.000	0.000	0.000
20	B	26	ASP	-1	-0.926	-0.955	20.864	-0.208	-0.208	0.000	0.000	0.000	0.000
21	B	27	SER	0	0.030	-0.007	18.090	-0.013	-0.013	0.000	0.000	0.000	0.000
22	B	28	LEU	0	0.011	0.005	15.184	-0.036	-0.036	0.000	0.000	0.000	0.000
23	B	29	LYS	1	0.785	0.879	15.756	0.209	0.209	0.000	0.000	0.000	0.000
24	B	30	ASP	-1	-0.933	-0.938	16.930	-0.325	-0.325	0.000	0.000	0.000	0.000
25	B	31	ILE	0	0.089	0.041	11.378	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	32	PHE	0	-0.016	-0.016	9.256	-0.049	-0.049	0.000	0.000	0.000	0.000
27	B	33	THR	0	-0.113	-0.072	12.965	0.067	0.067	0.000	0.000	0.000	0.000
28	B	34	THR	0	-0.115	-0.059	14.052	0.044	0.044	0.000	0.000	0.000	0.000
29	B	35	LEU	0	-0.043	-0.010	10.615	0.035	0.035	0.000	0.000	0.000	0.000
30	B	36	VAL	0	0.002	0.004	6.132	-0.159	-0.159	0.000	0.000	0.000	0.000
31	B	37	SER	0	-0.021	-0.016	7.100	0.165	0.165	0.000	0.000	0.000	0.000
32	B	38	PRO	0	0.034	0.004	8.745	-0.128	-0.128	0.000	0.000	0.000	0.000
33	B	39	GLU	-1	-0.920	-0.951	8.644	-0.081	-0.081	0.000	0.000	0.000	0.000
34	B	40	LEU	0	0.028	0.012	3.283	-0.462	-0.030	0.036	-0.106	-0.361	-0.001
35	B	41	LEU	0	0.000	0.031	7.275	-0.181	-0.181	0.000	0.000	0.000	0.000
36	B	42	SER	0	-0.045	-0.042	10.274	-0.049	-0.049	0.000	0.000	0.000	0.000
37	B	43	THR	0	-0.109	-0.069	5.524	-0.108	-0.108	0.000	0.000	0.000	0.000
38	B	44	CYS	0	-0.041	0.005	8.040	-0.135	-0.135	0.000	0.000	0.000	0.000
39	B	45	LYS	1	0.804	0.876	9.415	0.628	0.628	0.000	0.000	0.000	0.000
40	B	46	GLU	-1	-0.758	-0.836	11.153	-0.451	-0.451	0.000	0.000	0.000	0.000
41	B	47	SER	0	-0.032	-0.032	12.725	0.042	0.042	0.000	0.000	0.000	0.000
42	B	48	GLU	-1	-0.945	-0.972	13.652	-0.252	-0.252	0.000	0.000	0.000	0.000
43	B	49	SER	0	-0.049	-0.067	16.663	0.036	0.036	0.000	0.000	0.000	0.000
44	B	50	ASP	-1	-0.843	-0.906	13.798	-0.340	-0.340	0.000	0.000	0.000	0.000
45	B	51	SER	0	-0.034	-0.023	14.818	0.005	0.005	0.000	0.000	0.000	0.000
46	B	52	THR	0	0.059	0.017	13.297	-0.052	-0.052	0.000	0.000	0.000	0.000
47	B	53	ALA	0	0.055	0.017	13.752	0.043	0.043	0.000	0.000	0.000	0.000
48	B	54	LEU	0	0.012	0.015	15.469	0.044	0.044	0.000	0.000	0.000	0.000
49	B	55	HIS	0	-0.024	-0.003	17.573	0.006	0.006	0.000	0.000	0.000	0.000
50	B	56	MET	0	-0.042	-0.003	17.614	0.052	0.052	0.000	0.000	0.000	0.000
51	B	57	ALA	0	0.029	0.019	19.880	0.028	0.028	0.000	0.000	0.000	0.000
52	B	58	ALA	0	-0.017	-0.017	21.719	0.027	0.027	0.000	0.000	0.000	0.000
53	B	59	ALA	0	-0.022	-0.013	23.385	0.021	0.021	0.000	0.000	0.000	0.000
54	B	60	ASN	0	-0.006	-0.020	24.464	0.027	0.027	0.000	0.000	0.000	0.000
55	B	61	GLY	0	-0.030	-0.009	26.152	0.015	0.015	0.000	0.000	0.000	0.000
56	B	62	HIS	0	-0.026	0.019	23.468	0.023	0.023	0.000	0.000	0.000	0.000
57	B	63	ILE	0	0.005	0.001	24.716	-0.015	-0.015	0.000	0.000	0.000	0.000
58	B	64	GLU	-1	-0.857	-0.943	25.510	-0.155	-0.155	0.000	0.000	0.000	0.000
59	B	65	THR	0	-0.015	-0.012	20.277	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	66	VAL	0	-0.018	-0.008	20.620	-0.024	-0.024	0.000	0.000	0.000	0.000
61	B	67	ARG	1	0.797	0.875	21.186	0.131	0.131	0.000	0.000	0.000	0.000
62	B	68	TYR	0	0.026	0.010	16.702	-0.003	-0.003	0.000	0.000	0.000	0.000
63	B	69	ILE	0	0.007	0.009	15.808	-0.012	-0.012	0.000	0.000	0.000	0.000
64	B	70	LEU	0	-0.018	-0.003	16.871	-0.013	-0.013	0.000	0.000	0.000	0.000
65	B	71	GLU	-1	-0.875	-0.938	18.823	-0.145	-0.145	0.000	0.000	0.000	0.000
66	B	72	THR	0	-0.072	-0.048	14.147	0.019	0.019	0.000	0.000	0.000	0.000
67	B	73	VAL	0	0.000	0.004	12.954	0.003	0.003	0.000	0.000	0.000	0.000
68	B	74	SER	0	-0.035	-0.015	15.094	0.033	0.033	0.000	0.000	0.000	0.000
69	B	75	ARG	1	0.810	0.898	18.082	0.168	0.168	0.000	0.000	0.000	0.000
70	B	76	ALA	0	-0.015	-0.004	13.141	0.022	0.022	0.000	0.000	0.000	0.000
71	B	77	ASN	0	-0.047	-0.004	10.539	-0.038	-0.038	0.000	0.000	0.000	0.000
72	B	78	SER	0	-0.051	-0.053	14.310	0.022	0.022	0.000	0.000	0.000	0.000
73	B	79	ALA	0	0.045	0.000	17.191	-0.021	-0.021	0.000	0.000	0.000	0.000
74	B	80	GLU	-1	-0.824	-0.885	18.435	-0.064	-0.064	0.000	0.000	0.000	0.000
75	B	81	ASP	-1	-0.800	-0.874	13.650	-0.094	-0.094	0.000	0.000	0.000	0.000
76	B	82	LEU	0	0.009	0.010	15.649	-0.034	-0.034	0.000	0.000	0.000	0.000
77	B	83	LYS	1	0.838	0.902	17.625	0.052	0.052	0.000	0.000	0.000	0.000
78	B	84	ALA	0	-0.023	-0.016	16.053	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	85	PHE	0	0.022	0.009	13.618	-0.018	-0.018	0.000	0.000	0.000	0.000
80	B	86	VAL	0	-0.010	-0.021	16.278	-0.016	-0.016	0.000	0.000	0.000	0.000
81	B	87	ASN	0	-0.062	-0.022	19.727	0.008	0.008	0.000	0.000	0.000	0.000
82	B	88	GLU	-1	-0.800	-0.886	14.577	-0.315	-0.315	0.000	0.000	0.000	0.000
83	B	89	VAL	0	-0.068	-0.035	17.974	0.006	0.006	0.000	0.000	0.000	0.000
84	B	90	ASN	0	0.047	0.034	17.596	0.014	0.014	0.000	0.000	0.000	0.000
85	B	91	LYS	1	0.878	0.926	14.956	0.390	0.390	0.000	0.000	0.000	0.000
86	B	92	THR	0	-0.068	-0.033	19.630	0.023	0.023	0.000	0.000	0.000	0.000
87	B	93	GLY	0	-0.019	-0.022	21.849	0.020	0.020	0.000	0.000	0.000	0.000
88	B	94	ASN	0	0.002	0.016	22.719	0.022	0.022	0.000	0.000	0.000	0.000
89	B	95	THR	0	0.087	0.030	21.282	-0.023	-0.023	0.000	0.000	0.000	0.000
90	B	96	ALA	0	0.030	0.003	20.349	0.003	0.003	0.000	0.000	0.000	0.000
91	B	97	LEU	0	0.063	0.042	22.267	0.006	0.006	0.000	0.000	0.000	0.000
92	B	98	HIS	0	0.020	0.048	25.470	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	99	TRP	0	-0.004	-0.014	20.993	0.004	0.004	0.000	0.000	0.000	0.000
94	B	100	ALA	0	0.031	0.028	26.113	0.005	0.005	0.000	0.000	0.000	0.000
95	B	101	SER	0	0.001	-0.018	27.714	0.011	0.011	0.000	0.000	0.000	0.000
96	B	102	LEU	0	-0.014	0.009	29.175	0.006	0.006	0.000	0.000	0.000	0.000
97	B	103	ASN	0	-0.064	-0.048	27.875	0.012	0.012	0.000	0.000	0.000	0.000
98	B	104	GLY	0	-0.020	-0.012	31.248	0.002	0.002	0.000	0.000	0.000	0.000
99	B	105	LYS	1	0.832	0.933	28.516	0.164	0.164	0.000	0.000	0.000	0.000
100	B	106	LEU	0	0.040	0.007	30.589	-0.003	-0.003	0.000	0.000	0.000	0.000
101	B	107	ASP	-1	-0.880	-0.942	30.786	-0.137	-0.137	0.000	0.000	0.000	0.000
102	B	108	VAL	0	0.008	0.003	25.361	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	109	VAL	0	0.000	0.000	27.460	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	110	LYS	1	0.937	0.981	29.409	0.094	0.094	0.000	0.000	0.000	0.000
105	B	111	LEU	0	-0.019	0.006	24.778	0.002	0.002	0.000	0.000	0.000	0.000
106	B	112	LEU	0	0.008	-0.015	22.559	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	113	CYS	0	-0.002	0.009	25.964	0.001	0.001	0.000	0.000	0.000	0.000
108	B	114	ASP	-1	-0.879	-0.898	28.895	-0.079	-0.079	0.000	0.000	0.000	0.000
109	B	115	GLU	-1	-0.855	-0.887	27.154	-0.117	-0.117	0.000	0.000	0.000	0.000
110	B	116	TYR	0	-0.022	-0.022	21.658	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	117	GLU	-1	-0.990	-0.981	24.380	-0.080	-0.080	0.000	0.000	0.000	0.000
112	B	118	ALA	0	0.019	0.011	24.441	0.002	0.002	0.000	0.000	0.000	0.000
113	B	119	ASP	-1	-0.819	-0.924	25.626	-0.080	-0.080	0.000	0.000	0.000	0.000
114	B	120	PRO	0	-0.041	-0.019	27.234	-0.009	-0.009	0.000	0.000	0.000	0.000
115	B	121	PHE	0	0.005	-0.020	29.795	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	122	ILE	0	-0.001	0.013	24.177	0.003	0.003	0.000	0.000	0.000	0.000
117	B	123	ARG	1	0.776	0.850	27.570	0.060	0.060	0.000	0.000	0.000	0.000
118	B	124	ASN	0	-0.026	-0.018	26.231	0.008	0.008	0.000	0.000	0.000	0.000
119	B	125	LYS	1	0.853	0.905	21.976	0.148	0.148	0.000	0.000	0.000	0.000
120	B	126	PHE	0	-0.063	-0.023	27.556	0.006	0.006	0.000	0.000	0.000	0.000
121	B	127	GLY	0	-0.005	0.009	30.459	0.006	0.006	0.000	0.000	0.000	0.000
122	B	128	HIS	1	0.804	0.911	30.789	0.095	0.095	0.000	0.000	0.000	0.000
123	B	129	ASP	-1	-0.727	-0.845	29.896	-0.088	-0.088	0.000	0.000	0.000	0.000
124	B	130	ALA	0	-0.032	-0.022	28.874	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	131	ILE	0	0.015	0.021	30.792	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	132	PHE	0	-0.023	-0.002	34.182	0.001	0.001	0.000	0.000	0.000	0.000
127	B	133	GLU	-1	-0.828	-0.942	30.008	-0.113	-0.113	0.000	0.000	0.000	0.000
128	B	134	ALA	0	-0.010	0.009	33.264	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	135	GLU	-1	-0.889	-0.935	34.843	-0.070	-0.070	0.000	0.000	0.000	0.000
130	B	136	ASN	0	-0.063	-0.024	34.948	0.006	0.006	0.000	0.000	0.000	0.000
131	B	137	SER	0	-0.063	-0.038	34.162	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	138	GLY	0	0.000	0.001	36.657	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	139	LYS	1	0.749	0.877	34.587	0.112	0.112	0.000	0.000	0.000	0.000
134	B	140	GLU	-1	-0.842	-0.933	37.716	-0.068	-0.068	0.000	0.000	0.000	0.000
135	B	141	GLU	-1	-0.984	-0.987	38.208	-0.084	-0.084	0.000	0.000	0.000	0.000
136	B	142	VAL	0	-0.031	-0.013	32.961	0.000	0.000	0.000	0.000	0.000	0.000
137	B	143	GLU	-1	-0.765	-0.896	35.918	-0.077	-0.077	0.000	0.000	0.000	0.000
138	B	144	THR	0	-0.063	-0.043	37.828	0.006	0.006	0.000	0.000	0.000	0.000
139	B	145	TYR	0	-0.127	-0.098	32.501	0.004	0.004	0.000	0.000	0.000	0.000
140	B	146	PHE	0	0.047	0.004	30.769	0.002	0.002	0.000	0.000	0.000	0.000
141	B	147	LEU	0	0.003	0.004	36.338	0.003	0.003	0.000	0.000	0.000	0.000
142	B	148	LYS	1	0.835	0.929	39.256	0.065	0.065	0.000	0.000	0.000	0.000
143	B	149	LYS	1	0.757	0.873	31.891	0.087	0.087	0.000	0.000	0.000	0.000
144	B	150	TYR	0	-0.034	-0.028	30.045	0.000	0.000	0.000	0.000	0.000	0.000
145	B	151	ASP	-1	-0.928	-0.954	36.993	-0.043	-0.043	0.000	0.000	0.000	0.000
146	B	152	VAL	0	-0.025	-0.022	37.464	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	153	GLU	-1	-0.942	-0.959	40.038	-0.036	-0.036	0.000	0.000	0.000	0.000
148	B	154	PRO	0	-0.062	-0.032	40.912	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	155	GLU	-1	-0.798	-0.870	37.270	-0.053	-0.053	0.000	0.000	0.000	0.000
150	B	156	ASP	-1	-1.069	-1.034	41.709	-0.034	-0.034	0.000	0.000	0.000	0.000

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