FMO DATABASE

FMODB ID: QYN8Y

Calculation Name: 3BZ6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BZ6

Chain ID: A

ChEMBL ID:

UniProt ID: Q882E2

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	168
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1715316.976634
FMO2-HF: Nuclear repulsion	1649026.112599
FMO2-HF: Total energy	-66290.864035
FMO2-MP2: Total energy	-66483.265426

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:13:ASN)

Summations of interaction energy for fragment #1(A:13:ASN)

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.
-0.782	0.855	-0.015	-0.825	-0.797	0

Interaction energy analysis for fragmet #1(A:13:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.032

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].
3	A	15	GLU	-1	-0.941	-0.966	3.861	-0.061	1.576	-0.015	-0.825	-0.797
4	A	16	ALA	0	0.029	0.018	6.242	0.008	0.008	0.000	0.000	0.000
5	A	17	LEU	0	0.028	0.005	9.921	0.014	0.014	0.000	0.000	0.000
6	A	18	GLN	0	-0.014	0.006	11.754	0.077	0.077	0.000	0.000	0.000
7	A	19	LEU	0	-0.070	-0.021	15.203	0.013	0.013	0.000	0.000	0.000
8	A	20	ASN	0	0.080	0.023	18.096	0.035	0.035	0.000	0.000	0.000
9	A	21	SER	0	0.084	0.026	21.530	-0.013	-0.013	0.000	0.000	0.000
10	A	22	THR	0	-0.059	-0.042	24.424	-0.002	-0.002	0.000	0.000	0.000
11	A	23	GLU	-1	-0.802	-0.874	19.898	-0.214	-0.214	0.000	0.000	0.000
12	A	24	VAL	0	0.042	0.026	20.113	-0.019	-0.019	0.000	0.000	0.000
13	A	25	ARG	1	0.827	0.919	22.200	0.108	0.108	0.000	0.000	0.000
14	A	26	ILE	0	0.024	0.006	24.320	0.001	0.001	0.000	0.000	0.000
15	A	27	LEU	0	0.022	0.014	18.771	-0.001	-0.001	0.000	0.000	0.000
16	A	28	GLY	0	0.051	0.028	23.042	-0.006	-0.006	0.000	0.000	0.000
17	A	29	CYS	0	-0.091	-0.029	24.885	0.010	0.010	0.000	0.000	0.000
18	A	30	LEU	0	-0.050	-0.027	24.374	0.006	0.006	0.000	0.000	0.000
19	A	31	ILE	0	0.005	0.009	20.879	0.004	0.004	0.000	0.000	0.000
20	A	32	GLU	-1	-0.734	-0.836	25.362	-0.125	-0.125	0.000	0.000	0.000
21	A	33	LYS	1	0.814	0.900	28.764	0.131	0.131	0.000	0.000	0.000
22	A	34	GLN	0	0.007	0.016	24.443	-0.002	-0.002	0.000	0.000	0.000
23	A	35	ALA	0	0.012	0.014	27.928	0.002	0.002	0.000	0.000	0.000
24	A	36	THR	0	-0.080	-0.055	29.826	0.012	0.012	0.000	0.000	0.000
25	A	37	ASN	0	-0.073	-0.046	33.074	0.009	0.009	0.000	0.000	0.000
26	A	38	PRO	0	0.061	0.034	31.923	-0.001	-0.001	0.000	0.000	0.000
27	A	39	GLU	-1	-0.826	-0.907	33.301	-0.123	-0.123	0.000	0.000	0.000
28	A	40	THR	0	-0.053	-0.041	35.202	0.005	0.005	0.000	0.000	0.000
29	A	41	TYR	0	-0.025	0.022	25.088	0.001	0.001	0.000	0.000	0.000
30	A	42	PRO	0	0.017	0.004	28.438	0.004	0.004	0.000	0.000	0.000
31	A	43	LEU	0	0.010	0.017	29.829	0.013	0.013	0.000	0.000	0.000
32	A	44	THR	0	0.012	0.007	31.201	-0.003	-0.003	0.000	0.000	0.000
33	A	45	LEU	0	0.034	0.010	31.601	0.000	0.000	0.000	0.000	0.000
34	A	46	ASN	0	0.030	0.010	33.185	-0.002	-0.002	0.000	0.000	0.000
35	A	47	ALA	0	0.037	0.024	34.571	0.003	0.003	0.000	0.000	0.000
36	A	48	LEU	0	0.032	0.029	28.024	0.000	0.000	0.000	0.000	0.000
37	A	49	VAL	0	0.026	0.005	32.202	0.000	0.000	0.000	0.000	0.000
38	A	50	ILE	0	-0.031	-0.009	33.930	0.003	0.003	0.000	0.000	0.000
39	A	51	ALA	0	0.005	0.008	31.954	0.002	0.002	0.000	0.000	0.000
40	A	52	CYS	0	-0.005	-0.019	29.848	-0.004	-0.004	0.000	0.000	0.000
41	A	53	ASN	0	-0.013	-0.008	31.707	0.001	0.001	0.000	0.000	0.000
42	A	54	GLN	0	0.000	0.009	34.359	0.006	0.006	0.000	0.000	0.000
43	A	55	LYS	1	0.858	0.926	35.778	0.070	0.070	0.000	0.000	0.000
44	A	56	THR	0	0.039	0.024	37.468	0.002	0.002	0.000	0.000	0.000
45	A	57	SER	0	-0.002	-0.016	33.073	-0.003	-0.003	0.000	0.000	0.000
46	A	58	ARG	1	0.699	0.829	30.920	0.113	0.113	0.000	0.000	0.000
47	A	59	ASP	-1	-0.893	-0.923	30.411	-0.068	-0.068	0.000	0.000	0.000
48	A	60	PRO	0	0.100	0.052	28.584	-0.008	-0.008	0.000	0.000	0.000
49	A	61	VAL	0	0.003	-0.011	31.598	-0.008	-0.008	0.000	0.000	0.000
50	A	62	MET	0	-0.034	-0.004	27.551	0.001	0.001	0.000	0.000	0.000
51	A	63	ASN	0	-0.013	-0.033	33.812	0.000	0.000	0.000	0.000	0.000
52	A	64	LEU	0	0.027	0.032	29.155	0.005	0.005	0.000	0.000	0.000
53	A	65	THR	0	0.023	-0.009	33.384	-0.002	-0.002	0.000	0.000	0.000
54	A	66	GLN	0	0.009	-0.018	33.269	-0.003	-0.003	0.000	0.000	0.000
55	A	67	GLY	0	0.030	0.020	32.983	-0.006	-0.006	0.000	0.000	0.000
56	A	68	GLN	0	0.094	0.066	30.071	-0.005	-0.005	0.000	0.000	0.000
57	A	69	VAL	0	0.047	0.025	28.560	-0.010	-0.010	0.000	0.000	0.000
58	A	70	GLY	0	0.023	0.013	28.181	-0.012	-0.012	0.000	0.000	0.000
59	A	71	GLN	0	-0.030	-0.024	27.264	-0.004	-0.004	0.000	0.000	0.000
60	A	72	SER	0	0.014	-0.004	24.411	-0.008	-0.008	0.000	0.000	0.000
61	A	73	LEU	0	-0.030	-0.007	23.420	-0.020	-0.020	0.000	0.000	0.000
62	A	74	ARG	1	0.984	0.986	23.559	0.088	0.088	0.000	0.000	0.000
63	A	75	ALA	0	0.003	0.015	21.152	-0.010	-0.010	0.000	0.000	0.000
64	A	76	LEU	0	0.017	-0.004	18.981	-0.027	-0.027	0.000	0.000	0.000
65	A	77	GLU	-1	-0.888	-0.935	18.686	-0.233	-0.233	0.000	0.000	0.000
66	A	78	GLY	0	-0.015	-0.007	18.875	-0.022	-0.022	0.000	0.000	0.000
67	A	79	ARG	1	0.784	0.876	14.995	0.277	0.277	0.000	0.000	0.000
68	A	80	GLY	0	0.009	0.016	14.394	-0.089	-0.089	0.000	0.000	0.000
69	A	81	LEU	0	-0.021	-0.016	14.124	-0.011	-0.011	0.000	0.000	0.000
70	A	82	THR	0	-0.035	-0.022	17.494	0.016	0.016	0.000	0.000	0.000
71	A	83	ARG	1	0.833	0.903	20.575	0.200	0.200	0.000	0.000	0.000
72	A	84	LEU	0	0.018	0.024	23.294	0.008	0.008	0.000	0.000	0.000
73	A	85	VAL	0	-0.078	-0.046	26.867	-0.005	-0.005	0.000	0.000	0.000
74	A	86	MET	0	0.013	0.015	29.353	0.009	0.009	0.000	0.000	0.000
75	A	87	GLY	0	0.032	0.006	32.397	-0.003	-0.003	0.000	0.000	0.000
76	A	88	SER	0	-0.023	-0.015	35.812	0.002	0.002	0.000	0.000	0.000
77	A	89	ARG	1	0.940	0.975	38.790	0.095	0.095	0.000	0.000	0.000
78	A	90	ALA	0	-0.002	-0.006	37.237	0.004	0.004	0.000	0.000	0.000
79	A	91	ASP	-1	-0.882	-0.936	31.899	-0.112	-0.112	0.000	0.000	0.000
80	A	92	ARG	1	0.793	0.890	31.414	0.133	0.133	0.000	0.000	0.000
81	A	93	TRP	0	0.016	0.001	24.618	-0.003	-0.003	0.000	0.000	0.000
82	A	94	GLU	-1	-0.855	-0.919	23.751	-0.242	-0.242	0.000	0.000	0.000
83	A	95	HIS	0	0.018	-0.007	21.197	-0.024	-0.024	0.000	0.000	0.000
84	A	96	LYS	1	0.857	0.928	17.916	0.389	0.389	0.000	0.000	0.000
85	A	97	VAL	0	0.046	0.013	16.646	-0.062	-0.062	0.000	0.000	0.000
86	A	98	ASP	-1	-0.864	-0.935	15.781	-0.485	-0.485	0.000	0.000	0.000
87	A	99	LYS	1	0.928	0.962	14.576	0.544	0.544	0.000	0.000	0.000
88	A	100	GLY	0	-0.030	-0.012	12.835	-0.092	-0.092	0.000	0.000	0.000
89	A	101	LEU	0	-0.002	-0.001	11.250	-0.126	-0.126	0.000	0.000	0.000
90	A	102	GLU	-1	-0.918	-0.944	9.391	-1.646	-1.646	0.000	0.000	0.000
91	A	103	LEU	0	-0.015	0.002	12.822	0.014	0.014	0.000	0.000	0.000
92	A	104	VAL	0	0.023	0.012	15.766	0.035	0.035	0.000	0.000	0.000
93	A	105	PRO	0	0.044	-0.001	19.078	0.013	0.013	0.000	0.000	0.000
94	A	106	ALA	0	0.052	0.038	22.096	0.011	0.011	0.000	0.000	0.000
95	A	107	GLN	0	0.032	0.008	15.720	-0.020	-0.020	0.000	0.000	0.000
96	A	108	VAL	0	-0.011	0.021	18.613	0.010	0.010	0.000	0.000	0.000
97	A	109	ILE	0	0.022	0.004	20.406	0.020	0.020	0.000	0.000	0.000
98	A	110	LEU	0	-0.011	0.000	21.511	0.017	0.017	0.000	0.000	0.000
99	A	111	THR	0	0.020	-0.007	17.886	0.015	0.015	0.000	0.000	0.000
100	A	112	GLY	0	-0.002	-0.008	20.705	0.016	0.016	0.000	0.000	0.000
101	A	113	LEU	0	-0.006	-0.013	23.661	0.019	0.019	0.000	0.000	0.000
102	A	114	LEU	0	-0.019	0.005	20.935	0.017	0.017	0.000	0.000	0.000
103	A	115	LEU	0	-0.033	-0.011	19.527	0.014	0.014	0.000	0.000	0.000
104	A	116	LEU	0	-0.080	-0.044	23.467	0.016	0.016	0.000	0.000	0.000
105	A	117	ARG	1	0.882	0.935	26.827	0.123	0.123	0.000	0.000	0.000
106	A	118	GLY	0	0.062	0.064	24.686	0.009	0.009	0.000	0.000	0.000
107	A	119	PRO	0	0.060	0.008	24.590	-0.009	-0.009	0.000	0.000	0.000
108	A	120	GLN	0	-0.046	-0.002	26.049	0.011	0.011	0.000	0.000	0.000
109	A	121	THR	0	-0.032	-0.036	26.955	-0.007	-0.007	0.000	0.000	0.000
110	A	122	VAL	0	0.063	0.022	26.575	-0.007	-0.007	0.000	0.000	0.000
111	A	123	SER	0	-0.003	-0.015	28.727	-0.007	-0.007	0.000	0.000	0.000
112	A	124	GLU	-1	-0.763	-0.857	30.845	-0.091	-0.091	0.000	0.000	0.000
113	A	125	LEU	0	0.021	0.006	25.012	-0.004	-0.004	0.000	0.000	0.000
114	A	126	LEU	0	0.041	0.050	28.902	-0.007	-0.007	0.000	0.000	0.000
115	A	127	THR	0	-0.044	-0.040	30.815	0.001	0.001	0.000	0.000	0.000
116	A	128	ARG	1	0.715	0.831	30.691	0.106	0.106	0.000	0.000	0.000
117	A	129	SER	0	0.013	-0.018	28.111	-0.002	-0.002	0.000	0.000	0.000
118	A	130	ASN	0	0.008	0.009	30.168	-0.005	-0.005	0.000	0.000	0.000
119	A	131	ARG	1	0.906	0.957	33.194	0.113	0.113	0.000	0.000	0.000
120	A	132	MET	0	-0.067	-0.021	28.053	0.002	0.002	0.000	0.000	0.000
121	A	133	HIS	0	0.016	-0.013	26.006	-0.029	-0.029	0.000	0.000	0.000
122	A	134	ASP	-1	-0.910	-0.942	29.109	-0.146	-0.146	0.000	0.000	0.000
123	A	135	PHE	0	-0.067	-0.033	24.333	-0.010	-0.010	0.000	0.000	0.000
124	A	136	GLU	-1	-0.882	-0.925	30.010	-0.132	-0.132	0.000	0.000	0.000
125	A	137	ASP	-1	-0.859	-0.922	30.729	-0.132	-0.132	0.000	0.000	0.000
126	A	138	SER	0	0.019	-0.020	30.088	-0.007	-0.007	0.000	0.000	0.000
127	A	139	GLU	-1	-0.948	-0.971	26.986	-0.167	-0.167	0.000	0.000	0.000
128	A	140	GLN	0	-0.017	-0.025	26.324	-0.021	-0.021	0.000	0.000	0.000
129	A	141	VAL	0	-0.037	-0.011	25.006	-0.019	-0.019	0.000	0.000	0.000
130	A	142	VAL	0	0.051	0.020	23.653	-0.016	-0.016	0.000	0.000	0.000
131	A	143	HIS	0	0.021	0.021	22.205	-0.009	-0.009	0.000	0.000	0.000
132	A	144	GLN	0	-0.003	-0.007	19.902	-0.058	-0.058	0.000	0.000	0.000
133	A	145	LEU	0	0.005	0.007	18.792	-0.030	-0.030	0.000	0.000	0.000
134	A	146	GLU	-1	-0.801	-0.896	18.420	-0.151	-0.151	0.000	0.000	0.000
135	A	147	ARG	1	0.832	0.908	15.758	0.317	0.317	0.000	0.000	0.000
136	A	148	LEU	0	-0.020	-0.007	14.245	-0.060	-0.060	0.000	0.000	0.000
137	A	149	ILE	0	-0.029	0.000	13.992	0.000	0.000	0.000	0.000	0.000
138	A	150	ALA	0	-0.039	-0.021	13.273	0.042	0.042	0.000	0.000	0.000
139	A	151	ARG	1	0.783	0.885	8.766	1.033	1.033	0.000	0.000	0.000
140	A	152	GLY	0	0.015	0.021	9.540	0.004	0.004	0.000	0.000	0.000
141	A	153	LEU	0	-0.026	-0.018	10.633	-0.020	-0.020	0.000	0.000	0.000
142	A	154	ALA	0	-0.028	-0.025	13.481	0.006	0.006	0.000	0.000	0.000
143	A	155	THR	0	0.011	-0.003	15.825	0.026	0.026	0.000	0.000	0.000
144	A	156	LEU	0	0.011	0.015	18.278	-0.011	-0.011	0.000	0.000	0.000
145	A	157	VAL	0	-0.008	-0.005	21.314	0.014	0.014	0.000	0.000	0.000
146	A	158	PRO	0	0.003	0.005	23.211	-0.004	-0.004	0.000	0.000	0.000
147	A	159	ARG	1	0.824	0.878	26.051	0.054	0.054	0.000	0.000	0.000
148	A	160	GLN	0	0.003	-0.012	29.719	0.009	0.009	0.000	0.000	0.000
149	A	161	SER	0	-0.018	-0.019	32.618	-0.003	-0.003	0.000	0.000	0.000
150	A	162	GLY	0	0.055	0.034	36.482	0.002	0.002	0.000	0.000	0.000
151	A	163	GLN	0	-0.033	-0.014	33.075	-0.009	-0.009	0.000	0.000	0.000
152	A	164	ARG	1	0.920	0.951	34.465	0.039	0.039	0.000	0.000	0.000
153	A	165	GLU	-1	-0.797	-0.846	32.062	-0.080	-0.080	0.000	0.000	0.000
154	A	166	ASP	-1	-0.782	-0.843	26.933	-0.059	-0.059	0.000	0.000	0.000
155	A	167	ARG	1	0.805	0.876	26.856	0.070	0.070	0.000	0.000	0.000
156	A	168	TYR	0	-0.008	-0.021	21.223	0.008	0.008	0.000	0.000	0.000
157	A	169	MET	0	-0.010	0.014	20.385	-0.003	-0.003	0.000	0.000	0.000
158	A	170	HIS	0	0.040	0.007	17.891	-0.019	-0.019	0.000	0.000	0.000
159	A	171	LEU	0	0.000	0.003	13.365	0.029	0.029	0.000	0.000	0.000
160	A	172	ILE	0	-0.010	-0.006	13.203	-0.025	-0.025	0.000	0.000	0.000
161	A	173	GLY	0	0.001	-0.011	15.311	-0.015	-0.015	0.000	0.000	0.000
162	A	174	ASP	-1	-0.858	-0.917	16.245	-0.072	-0.072	0.000	0.000	0.000
163	A	175	PRO	0	-0.004	-0.013	15.122	0.001	0.001	0.000	0.000	0.000
164	A	176	GLU	-1	-0.931	-0.968	17.404	0.023	0.023	0.000	0.000	0.000
165	A	177	ASP	-1	-0.977	-0.982	20.904	-0.079	-0.079	0.000	0.000	0.000
166	A	178	LEU	0	-0.155	-0.080	18.185	-0.004	-0.004	0.000	0.000	0.000
167	A	179	GLN	0	-0.035	-0.010	20.973	0.008	0.008	0.000	0.000	0.000
168	A	180	ASP	-1	-0.984	-0.981	22.904	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ASN)