FMO DATABASE

FMODB ID: 6Y8NZ

Calculation Name: 3ANW-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ANW

Chain ID: B

ChEMBL ID:

UniProt ID: Q5JIT2

Base Structure: X-ray

Registration Date: 2023-09-23

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	164
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1645222.039449
FMO2-HF: Nuclear repulsion	1578720.485704
FMO2-HF: Total energy	-66501.553745
FMO2-MP2: Total energy	-66698.031934

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:-6:ASN)

Summations of interaction energy for fragment #1(B:-6: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.
0.499	2.044	-0.018	-0.709	-0.817	0

Interaction energy analysis for fragmet #1(B:-6:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.013

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	B	-4	PHE	0	0.043	0.024	3.843	0.838	2.383	-0.018	-0.709	-0.817
4	B	-3	GLN	0	0.014	-0.005	6.469	-0.508	-0.508	0.000	0.000	0.000
5	B	-2	GLY	0	-0.018	-0.011	9.204	0.135	0.135	0.000	0.000	0.000
6	B	-1	SER	0	-0.025	-0.004	11.740	0.037	0.037	0.000	0.000	0.000
7	B	0	HIS	0	-0.048	-0.034	14.567	-0.072	-0.072	0.000	0.000	0.000
8	B	1	MET	0	-0.013	-0.001	16.526	0.013	0.013	0.000	0.000	0.000
9	B	2	PHE	0	-0.004	0.001	18.798	-0.008	-0.008	0.000	0.000	0.000
10	B	3	THR	0	-0.003	-0.018	21.227	-0.014	-0.014	0.000	0.000	0.000
11	B	4	GLY	0	-0.033	-0.017	24.015	-0.007	-0.007	0.000	0.000	0.000
12	B	5	LYS	1	0.790	0.908	26.698	0.033	0.033	0.000	0.000	0.000
13	B	6	ALA	0	-0.017	-0.007	27.314	0.003	0.003	0.000	0.000	0.000
14	B	7	LEU	0	-0.008	0.004	28.182	0.001	0.001	0.000	0.000	0.000
15	B	8	ILE	0	-0.033	-0.018	25.545	0.001	0.001	0.000	0.000	0.000
16	B	9	ALA	0	0.032	0.020	28.761	-0.002	-0.002	0.000	0.000	0.000
17	B	10	VAL	0	-0.016	-0.018	25.822	0.013	0.013	0.000	0.000	0.000
18	B	11	LYS	1	0.859	0.920	28.833	-0.178	-0.178	0.000	0.000	0.000
19	B	12	VAL	0	0.026	0.013	28.427	0.017	0.017	0.000	0.000	0.000
20	B	13	MET	0	-0.006	0.000	26.202	-0.007	-0.007	0.000	0.000	0.000
21	B	14	LYS	1	0.872	0.958	22.748	-0.241	-0.241	0.000	0.000	0.000
22	B	15	PRO	0	0.004	0.000	29.007	-0.004	-0.004	0.000	0.000	0.000
23	B	16	PHE	0	-0.017	-0.002	24.595	-0.002	-0.002	0.000	0.000	0.000
24	B	17	GLY	0	0.027	0.016	29.133	-0.007	-0.007	0.000	0.000	0.000
25	B	18	ASP	-1	-0.899	-0.956	31.805	0.064	0.064	0.000	0.000	0.000
26	B	19	TRP	0	-0.044	-0.014	27.261	0.002	0.002	0.000	0.000	0.000
27	B	20	LYS	1	0.863	0.917	33.630	-0.082	-0.082	0.000	0.000	0.000
28	B	21	SER	0	-0.035	-0.032	31.106	0.000	0.000	0.000	0.000	0.000
29	B	22	GLY	0	-0.009	-0.004	32.507	-0.004	-0.004	0.000	0.000	0.000
30	B	23	ASP	-1	-0.868	-0.915	33.643	0.096	0.096	0.000	0.000	0.000
31	B	24	ILE	0	0.000	-0.022	32.763	0.010	0.010	0.000	0.000	0.000
32	B	25	VAL	0	-0.001	0.014	31.060	-0.009	-0.009	0.000	0.000	0.000
33	B	26	LEU	0	-0.017	-0.006	31.339	0.006	0.006	0.000	0.000	0.000
34	B	27	VAL	0	-0.004	0.000	26.324	-0.006	-0.006	0.000	0.000	0.000
35	B	28	GLU	-1	-0.762	-0.869	25.814	0.035	0.035	0.000	0.000	0.000
36	B	29	ASP	-1	-0.755	-0.872	23.873	0.037	0.037	0.000	0.000	0.000
37	B	30	TRP	0	0.057	-0.001	20.511	0.024	0.024	0.000	0.000	0.000
38	B	31	LYS	1	0.812	0.907	20.588	-0.022	-0.022	0.000	0.000	0.000
39	B	32	ALA	0	0.009	-0.002	22.538	0.018	0.018	0.000	0.000	0.000
40	B	33	ARG	1	0.839	0.918	14.345	-0.157	-0.157	0.000	0.000	0.000
41	B	34	GLU	-1	-0.877	-0.935	15.993	0.152	0.152	0.000	0.000	0.000
42	B	35	LEU	0	-0.013	-0.006	18.402	0.030	0.030	0.000	0.000	0.000
43	B	36	TRP	0	-0.051	-0.008	19.180	0.019	0.019	0.000	0.000	0.000
44	B	37	GLU	-1	-0.792	-0.872	13.700	0.384	0.384	0.000	0.000	0.000
45	B	38	ALA	0	-0.008	0.006	16.671	0.043	0.043	0.000	0.000	0.000
46	B	39	GLY	0	-0.007	-0.008	18.372	-0.007	-0.007	0.000	0.000	0.000
47	B	40	VAL	0	-0.083	-0.055	21.304	-0.011	-0.011	0.000	0.000	0.000
48	B	41	VAL	0	0.010	-0.001	23.555	-0.017	-0.017	0.000	0.000	0.000
49	B	42	GLU	-1	-0.820	-0.894	23.834	0.209	0.209	0.000	0.000	0.000
50	B	43	ILE	0	-0.016	-0.004	22.870	-0.018	-0.018	0.000	0.000	0.000
51	B	44	VAL	0	0.044	0.032	26.109	0.006	0.006	0.000	0.000	0.000
52	B	45	ASP	-1	-0.740	-0.824	28.542	0.168	0.168	0.000	0.000	0.000
53	B	46	GLU	-1	-0.811	-0.892	29.767	0.076	0.076	0.000	0.000	0.000
54	B	47	THR	0	-0.011	-0.036	27.471	-0.009	-0.009	0.000	0.000	0.000
55	B	48	ASP	-1	-0.846	-0.908	30.400	0.116	0.116	0.000	0.000	0.000
56	B	49	LYS	1	0.833	0.912	34.008	-0.078	-0.078	0.000	0.000	0.000
57	B	50	ILE	0	0.015	0.004	29.621	-0.008	-0.008	0.000	0.000	0.000
58	B	51	ILE	0	-0.026	-0.017	30.391	-0.006	-0.006	0.000	0.000	0.000
59	B	52	GLY	0	0.042	0.026	33.605	-0.006	-0.006	0.000	0.000	0.000
60	B	53	GLU	-1	-0.828	-0.892	35.468	0.045	0.045	0.000	0.000	0.000
61	B	54	ILE	0	0.001	-0.011	31.186	-0.007	-0.007	0.000	0.000	0.000
62	B	55	ASP	-1	-0.835	-0.905	35.751	0.058	0.058	0.000	0.000	0.000
63	B	56	LYS	1	0.819	0.895	38.348	-0.033	-0.033	0.000	0.000	0.000
64	B	57	VAL	0	-0.001	0.000	37.961	-0.004	-0.004	0.000	0.000	0.000
65	B	58	ILE	0	-0.051	-0.033	35.231	-0.005	-0.005	0.000	0.000	0.000
66	B	59	ALA	0	-0.023	-0.004	39.738	-0.003	-0.003	0.000	0.000	0.000
67	B	60	GLU	-1	-0.751	-0.861	43.222	0.021	0.021	0.000	0.000	0.000
68	B	61	GLU	-1	-0.811	-0.906	39.979	0.000	0.000	0.000	0.000	0.000
69	B	62	ARG	1	0.832	0.900	39.958	-0.030	-0.030	0.000	0.000	0.000
70	B	63	GLU	-1	-0.906	-0.917	45.105	0.018	0.018	0.000	0.000	0.000
71	B	64	SER	0	-0.026	-0.010	47.620	-0.002	-0.002	0.000	0.000	0.000
72	B	65	GLU	-1	-0.870	-0.945	47.185	-0.001	-0.001	0.000	0.000	0.000
73	B	66	PRO	0	-0.052	-0.032	46.589	-0.003	-0.003	0.000	0.000	0.000
74	B	67	LEU	0	-0.017	0.010	40.327	0.002	0.002	0.000	0.000	0.000
75	B	68	THR	0	0.017	0.019	41.453	-0.002	-0.002	0.000	0.000	0.000
76	B	69	LEU	0	0.004	0.004	40.792	-0.003	-0.003	0.000	0.000	0.000
77	B	70	LEU	0	-0.027	-0.015	34.845	0.004	0.004	0.000	0.000	0.000
78	B	71	PRO	0	0.009	0.004	36.612	-0.002	-0.002	0.000	0.000	0.000
79	B	72	GLU	-1	-0.809	-0.899	34.975	0.005	0.005	0.000	0.000	0.000
80	B	73	GLY	0	0.048	0.016	31.848	0.008	0.008	0.000	0.000	0.000
81	B	74	LEU	0	-0.075	-0.025	30.625	0.006	0.006	0.000	0.000	0.000
82	B	75	TYR	0	-0.030	-0.063	29.005	0.010	0.010	0.000	0.000	0.000
83	B	76	GLU	-1	-0.751	-0.869	24.837	0.011	0.011	0.000	0.000	0.000
84	B	77	ARG	1	0.801	0.874	25.924	-0.038	-0.038	0.000	0.000	0.000
85	B	78	ALA	0	-0.011	0.001	27.275	0.015	0.015	0.000	0.000	0.000
86	B	79	GLU	-1	-0.843	-0.936	22.848	0.075	0.075	0.000	0.000	0.000
87	B	80	PHE	0	0.002	-0.003	21.438	0.025	0.025	0.000	0.000	0.000
88	B	81	TYR	0	-0.009	-0.034	22.804	0.023	0.023	0.000	0.000	0.000
89	B	82	ALA	0	-0.042	-0.023	23.268	0.018	0.018	0.000	0.000	0.000
90	B	83	TYR	0	-0.065	-0.066	15.850	0.014	0.014	0.000	0.000	0.000
91	B	84	TYR	0	-0.039	-0.038	19.255	0.046	0.046	0.000	0.000	0.000
92	B	85	LEU	0	-0.039	-0.027	21.193	0.028	0.028	0.000	0.000	0.000
93	B	86	GLU	-1	-0.828	-0.890	16.745	0.312	0.312	0.000	0.000	0.000
94	B	87	ASN	0	0.018	-0.001	14.173	0.103	0.103	0.000	0.000	0.000
95	B	88	TYR	0	0.038	0.021	17.472	0.029	0.029	0.000	0.000	0.000
96	B	89	VAL	0	-0.100	-0.048	18.534	0.001	0.001	0.000	0.000	0.000
97	B	90	ARG	1	0.831	0.914	13.046	-0.568	-0.568	0.000	0.000	0.000
98	B	91	LEU	0	0.013	0.023	16.384	0.027	0.027	0.000	0.000	0.000
99	B	92	ASN	0	0.013	0.009	15.431	0.075	0.075	0.000	0.000	0.000
100	B	93	PRO	0	-0.015	0.003	18.350	-0.039	-0.039	0.000	0.000	0.000
101	B	101	ASN	0	0.029	0.006	26.068	-0.015	-0.015	0.000	0.000	0.000
102	B	102	VAL	0	0.060	0.015	27.181	0.001	0.001	0.000	0.000	0.000
103	B	103	LYS	1	0.884	0.961	24.788	-0.221	-0.221	0.000	0.000	0.000
104	B	104	LEU	0	0.037	0.016	22.079	-0.007	-0.007	0.000	0.000	0.000
105	B	105	THR	0	0.015	0.003	25.214	-0.007	-0.007	0.000	0.000	0.000
106	B	106	LYS	1	0.843	0.903	28.322	-0.153	-0.153	0.000	0.000	0.000
107	B	107	LEU	0	0.001	0.020	21.093	-0.016	-0.016	0.000	0.000	0.000
108	B	108	ALA	0	0.023	0.012	25.819	-0.013	-0.013	0.000	0.000	0.000
109	B	109	ASN	0	0.014	0.009	27.362	-0.023	-0.023	0.000	0.000	0.000
110	B	110	LEU	0	0.031	0.028	26.493	-0.012	-0.012	0.000	0.000	0.000
111	B	111	ARG	1	0.847	0.880	19.078	-0.214	-0.214	0.000	0.000	0.000
112	B	112	LYS	1	0.830	0.904	26.927	-0.065	-0.065	0.000	0.000	0.000
113	B	113	LYS	1	0.823	0.894	30.159	-0.083	-0.083	0.000	0.000	0.000
114	B	114	LEU	0	0.022	0.013	26.460	-0.011	-0.011	0.000	0.000	0.000
115	B	115	ARG	1	0.850	0.929	24.604	-0.067	-0.067	0.000	0.000	0.000
116	B	116	ASP	-1	-0.780	-0.879	30.661	0.033	0.033	0.000	0.000	0.000
117	B	117	LEU	0	0.027	0.021	33.712	-0.007	-0.007	0.000	0.000	0.000
118	B	118	LYS	1	0.888	0.957	27.078	-0.026	-0.026	0.000	0.000	0.000
119	B	119	LEU	0	0.011	0.000	31.837	-0.008	-0.008	0.000	0.000	0.000
120	B	120	ILE	0	-0.018	0.003	35.136	-0.006	-0.006	0.000	0.000	0.000
121	B	121	ARG	1	0.775	0.833	36.497	0.000	0.000	0.000	0.000	0.000
122	B	122	PHE	0	0.016	0.005	34.078	-0.005	-0.005	0.000	0.000	0.000
123	B	123	ASN	0	-0.038	-0.037	37.219	-0.007	-0.007	0.000	0.000	0.000
124	B	124	LYS	1	0.793	0.905	40.159	-0.003	-0.003	0.000	0.000	0.000
125	B	125	ILE	0	-0.016	-0.008	37.387	-0.002	-0.002	0.000	0.000	0.000
126	B	126	LEU	0	-0.003	-0.009	37.997	-0.003	-0.003	0.000	0.000	0.000
127	B	127	LYS	1	0.945	0.973	41.573	0.017	0.017	0.000	0.000	0.000
128	B	128	ALA	0	0.012	0.010	44.096	0.000	0.000	0.000	0.000	0.000
129	B	129	VAL	0	-0.020	-0.018	41.691	-0.001	-0.001	0.000	0.000	0.000
130	B	130	MET	0	-0.048	-0.005	44.261	-0.002	-0.002	0.000	0.000	0.000
131	B	131	LEU	0	-0.004	0.007	48.156	0.002	0.002	0.000	0.000	0.000
132	B	132	ARG	1	0.833	0.895	47.396	0.021	0.021	0.000	0.000	0.000
133	B	133	PRO	0	0.048	0.044	47.688	-0.002	-0.002	0.000	0.000	0.000
134	B	134	ASN	0	-0.008	-0.003	44.733	-0.006	-0.006	0.000	0.000	0.000
135	B	135	SER	0	0.004	-0.014	46.209	0.004	0.004	0.000	0.000	0.000
136	B	136	LEU	0	0.069	0.027	45.769	0.001	0.001	0.000	0.000	0.000
137	B	137	GLU	-1	-0.796	-0.873	45.995	-0.014	-0.014	0.000	0.000	0.000
138	B	138	LEU	0	0.019	0.019	43.497	0.003	0.003	0.000	0.000	0.000
139	B	139	LEU	0	-0.001	-0.005	41.414	0.001	0.001	0.000	0.000	0.000
140	B	140	SER	0	-0.008	-0.010	41.348	-0.001	-0.001	0.000	0.000	0.000
141	B	141	ARG	1	0.824	0.897	42.060	0.013	0.013	0.000	0.000	0.000
142	B	142	LEU	0	-0.028	0.010	38.310	0.002	0.002	0.000	0.000	0.000
143	B	143	ALA	0	0.053	0.024	33.540	-0.001	-0.001	0.000	0.000	0.000
144	B	144	PRO	0	-0.006	-0.019	32.672	-0.005	-0.005	0.000	0.000	0.000
145	B	145	GLU	-1	-0.824	-0.923	29.120	-0.043	-0.043	0.000	0.000	0.000
146	B	146	GLU	-1	-0.727	-0.815	32.359	-0.017	-0.017	0.000	0.000	0.000
147	B	147	ARG	1	0.898	0.956	35.284	0.030	0.030	0.000	0.000	0.000
148	B	148	ARG	1	0.904	0.954	32.488	0.101	0.101	0.000	0.000	0.000
149	B	149	ILE	0	0.007	0.004	32.011	-0.005	-0.005	0.000	0.000	0.000
150	B	150	TYR	0	-0.005	-0.013	35.667	-0.002	-0.002	0.000	0.000	0.000
151	B	151	LEU	0	0.021	0.017	38.886	0.000	0.000	0.000	0.000	0.000
152	B	152	GLN	0	0.025	0.024	33.097	-0.007	-0.007	0.000	0.000	0.000
153	B	153	MET	0	-0.019	-0.005	35.633	-0.002	-0.002	0.000	0.000	0.000
154	B	154	SER	0	0.019	-0.004	39.846	0.002	0.002	0.000	0.000	0.000
155	B	155	LYS	1	0.799	0.886	40.059	0.089	0.089	0.000	0.000	0.000
156	B	156	ILE	0	0.002	-0.002	37.307	0.000	0.000	0.000	0.000	0.000
157	B	157	ARG	1	0.886	0.925	41.953	0.045	0.045	0.000	0.000	0.000
158	B	158	ASN	0	0.020	0.008	44.664	0.003	0.003	0.000	0.000	0.000
159	B	159	GLU	-1	-0.851	-0.898	43.008	-0.082	-0.082	0.000	0.000	0.000
160	B	160	TRP	0	-0.063	-0.017	44.761	-0.002	-0.002	0.000	0.000	0.000
161	B	161	LEU	0	-0.021	-0.008	46.770	0.001	0.001	0.000	0.000	0.000
162	B	162	GLY	0	-0.024	0.001	49.792	0.002	0.002	0.000	0.000	0.000
163	B	163	ASP	-1	-0.900	-0.949	51.239	-0.039	-0.039	0.000	0.000	0.000
164	B	164	ALA	0	-0.038	-0.018	50.845	-0.002	-0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-6:ASN)