FMO DATABASE

FMODB ID: 7652K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1641395.451929
FMO2-HF: Nuclear repulsion	1574896.087202
FMO2-HF: Total energy	-66499.364727
FMO2-MP2: Total energy	-66695.986615

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.
0.673	2.219	-0.007	-0.741	-0.798	0.001

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 : -0.010 / q_NPA : -0.018

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	-4	PHE	0	0.037	0.027	3.842	0.834	2.380	-0.007	-0.741	-0.798	0.001
4	B	-3	GLN	0	-0.020	-0.026	6.294	-0.404	-0.404	0.000	0.000	0.000	0.000
5	B	-2	GLY	0	0.011	0.008	9.487	0.154	0.154	0.000	0.000	0.000	0.000
6	B	-1	SER	0	-0.006	0.002	12.116	0.068	0.068	0.000	0.000	0.000	0.000
7	B	0	HIS	0	-0.031	-0.009	14.809	-0.053	-0.053	0.000	0.000	0.000	0.000
8	B	1	MET	0	-0.006	-0.006	16.046	0.014	0.014	0.000	0.000	0.000	0.000
9	B	2	PHE	0	-0.038	-0.003	18.748	0.004	0.004	0.000	0.000	0.000	0.000
10	B	3	THR	0	-0.017	-0.032	21.201	-0.006	-0.006	0.000	0.000	0.000	0.000
11	B	4	GLY	0	-0.028	0.016	23.778	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	5	LYS	1	0.911	0.959	26.230	0.064	0.064	0.000	0.000	0.000	0.000
13	B	6	ALA	0	-0.017	-0.004	27.354	0.003	0.003	0.000	0.000	0.000	0.000
14	B	7	LEU	0	-0.007	0.006	27.962	0.003	0.003	0.000	0.000	0.000	0.000
15	B	8	ILE	0	-0.042	-0.028	25.371	0.001	0.001	0.000	0.000	0.000	0.000
16	B	9	ALA	0	0.046	0.014	28.508	0.001	0.001	0.000	0.000	0.000	0.000
17	B	10	VAL	0	-0.037	-0.031	25.555	0.009	0.009	0.000	0.000	0.000	0.000
18	B	11	LYS	1	0.953	0.974	28.325	-0.134	-0.134	0.000	0.000	0.000	0.000
19	B	12	VAL	0	0.035	0.028	28.046	0.014	0.014	0.000	0.000	0.000	0.000
20	B	13	MET	0	-0.033	0.001	25.676	-0.004	-0.004	0.000	0.000	0.000	0.000
21	B	14	LYS	1	0.871	0.934	22.828	-0.215	-0.215	0.000	0.000	0.000	0.000
22	B	15	PRO	0	0.016	0.002	28.507	-0.004	-0.004	0.000	0.000	0.000	0.000
23	B	16	PHE	0	-0.027	0.002	24.349	-0.004	-0.004	0.000	0.000	0.000	0.000
24	B	17	GLY	0	-0.003	-0.003	28.507	-0.006	-0.006	0.000	0.000	0.000	0.000
25	B	18	ASP	-1	-0.872	-0.943	30.845	0.059	0.059	0.000	0.000	0.000	0.000
26	B	19	TRP	0	-0.098	-0.036	27.115	0.000	0.000	0.000	0.000	0.000	0.000
27	B	20	LYS	1	0.945	0.979	32.536	-0.070	-0.070	0.000	0.000	0.000	0.000
28	B	21	SER	0	0.018	-0.009	31.315	0.001	0.001	0.000	0.000	0.000	0.000
29	B	22	GLY	0	-0.062	-0.037	31.944	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	23	ASP	-1	-0.867	-0.939	33.518	0.080	0.080	0.000	0.000	0.000	0.000
31	B	24	ILE	0	-0.018	-0.016	32.466	0.006	0.006	0.000	0.000	0.000	0.000
32	B	25	VAL	0	0.034	0.026	30.830	-0.007	-0.007	0.000	0.000	0.000	0.000
33	B	26	LEU	0	-0.035	0.003	30.932	0.004	0.004	0.000	0.000	0.000	0.000
34	B	27	VAL	0	-0.005	0.004	25.955	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	28	GLU	-1	-0.832	-0.912	26.009	-0.008	-0.008	0.000	0.000	0.000	0.000
36	B	29	ASP	-1	-0.756	-0.901	23.656	0.001	0.001	0.000	0.000	0.000	0.000
37	B	30	TRP	0	0.016	-0.024	20.398	0.020	0.020	0.000	0.000	0.000	0.000
38	B	31	LYS	1	0.931	0.975	20.278	-0.030	-0.030	0.000	0.000	0.000	0.000
39	B	32	ALA	0	-0.031	-0.015	22.458	0.017	0.017	0.000	0.000	0.000	0.000
40	B	33	ARG	1	0.914	0.949	14.307	-0.046	-0.046	0.000	0.000	0.000	0.000
41	B	34	GLU	-1	-0.894	-0.934	15.679	0.093	0.093	0.000	0.000	0.000	0.000
42	B	35	LEU	0	-0.025	-0.015	18.168	0.026	0.026	0.000	0.000	0.000	0.000
43	B	36	TRP	0	-0.077	-0.024	19.243	0.020	0.020	0.000	0.000	0.000	0.000
44	B	37	GLU	-1	-0.890	-0.956	13.647	0.244	0.244	0.000	0.000	0.000	0.000
45	B	38	ALA	0	-0.031	0.002	16.223	0.046	0.046	0.000	0.000	0.000	0.000
46	B	39	GLY	0	-0.003	-0.010	18.169	-0.012	-0.012	0.000	0.000	0.000	0.000
47	B	40	VAL	0	-0.026	-0.017	21.233	-0.009	-0.009	0.000	0.000	0.000	0.000
48	B	41	VAL	0	-0.008	-0.005	23.212	-0.015	-0.015	0.000	0.000	0.000	0.000
49	B	42	GLU	-1	-0.933	-0.975	23.633	0.175	0.175	0.000	0.000	0.000	0.000
50	B	43	ILE	0	-0.013	-0.005	23.039	-0.016	-0.016	0.000	0.000	0.000	0.000
51	B	44	VAL	0	0.021	0.029	25.971	0.004	0.004	0.000	0.000	0.000	0.000
52	B	45	ASP	-1	-0.834	-0.928	28.618	0.102	0.102	0.000	0.000	0.000	0.000
53	B	46	GLU	-1	-0.872	-0.922	29.568	0.047	0.047	0.000	0.000	0.000	0.000
54	B	47	THR	0	-0.036	-0.049	27.727	-0.011	-0.011	0.000	0.000	0.000	0.000
55	B	48	ASP	-1	-0.883	-0.935	30.478	0.069	0.069	0.000	0.000	0.000	0.000
56	B	49	LYS	1	0.881	0.931	34.036	-0.046	-0.046	0.000	0.000	0.000	0.000
57	B	50	ILE	0	0.000	0.001	30.245	-0.007	-0.007	0.000	0.000	0.000	0.000
58	B	51	ILE	0	-0.039	-0.029	30.944	-0.006	-0.006	0.000	0.000	0.000	0.000
59	B	52	GLY	0	0.027	0.009	33.643	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	53	GLU	-1	-0.834	-0.904	35.353	0.016	0.016	0.000	0.000	0.000	0.000
61	B	54	ILE	0	-0.010	-0.017	31.407	-0.006	-0.006	0.000	0.000	0.000	0.000
62	B	55	ASP	-1	-0.844	-0.892	36.041	0.020	0.020	0.000	0.000	0.000	0.000
63	B	56	LYS	1	0.992	1.007	38.598	-0.008	-0.008	0.000	0.000	0.000	0.000
64	B	57	VAL	0	-0.019	-0.014	37.881	-0.003	-0.003	0.000	0.000	0.000	0.000
65	B	58	ILE	0	-0.056	-0.044	35.645	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	59	ALA	0	-0.061	-0.035	39.944	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	60	GLU	-1	-0.897	-0.951	43.229	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	61	GLU	-1	-0.841	-0.930	40.304	-0.024	-0.024	0.000	0.000	0.000	0.000
69	B	62	ARG	1	0.848	0.907	39.839	0.003	0.003	0.000	0.000	0.000	0.000
70	B	63	GLU	-1	-0.911	-0.923	45.246	-0.003	-0.003	0.000	0.000	0.000	0.000
71	B	64	SER	0	0.008	0.000	47.944	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	65	GLU	-1	-0.875	-0.953	48.278	-0.021	-0.021	0.000	0.000	0.000	0.000
73	B	66	PRO	0	-0.070	-0.016	46.916	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	67	LEU	0	-0.008	0.014	40.557	0.001	0.001	0.000	0.000	0.000	0.000
75	B	68	THR	0	0.015	0.011	41.384	0.000	0.000	0.000	0.000	0.000	0.000
76	B	69	LEU	0	0.027	0.017	41.137	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	70	LEU	0	-0.029	-0.012	34.917	0.003	0.003	0.000	0.000	0.000	0.000
78	B	71	PRO	0	0.000	0.003	36.654	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	72	GLU	-1	-0.858	-0.936	34.758	-0.020	-0.020	0.000	0.000	0.000	0.000
80	B	73	GLY	0	0.055	0.028	31.877	0.006	0.006	0.000	0.000	0.000	0.000
81	B	74	LEU	0	-0.037	-0.004	30.942	0.003	0.003	0.000	0.000	0.000	0.000
82	B	75	TYR	0	-0.047	-0.054	29.372	0.006	0.006	0.000	0.000	0.000	0.000
83	B	76	GLU	-1	-0.817	-0.933	25.226	-0.035	-0.035	0.000	0.000	0.000	0.000
84	B	77	ARG	1	0.819	0.900	26.188	-0.010	-0.010	0.000	0.000	0.000	0.000
85	B	78	ALA	0	-0.034	-0.011	27.610	0.012	0.012	0.000	0.000	0.000	0.000
86	B	79	GLU	-1	-0.924	-0.969	22.796	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	80	PHE	0	0.037	0.018	21.462	0.016	0.016	0.000	0.000	0.000	0.000
88	B	81	TYR	0	0.019	0.004	22.757	0.017	0.017	0.000	0.000	0.000	0.000
89	B	82	ALA	0	-0.030	-0.012	22.801	0.017	0.017	0.000	0.000	0.000	0.000
90	B	83	TYR	0	0.033	0.014	15.191	0.012	0.012	0.000	0.000	0.000	0.000
91	B	84	TYR	0	-0.035	-0.004	19.115	0.037	0.037	0.000	0.000	0.000	0.000
92	B	85	LEU	0	-0.026	-0.028	21.073	0.025	0.025	0.000	0.000	0.000	0.000
93	B	86	GLU	-1	-0.902	-0.933	16.327	0.183	0.183	0.000	0.000	0.000	0.000
94	B	87	ASN	0	-0.014	-0.025	13.730	0.006	0.006	0.000	0.000	0.000	0.000
95	B	88	TYR	0	0.059	0.043	17.357	0.022	0.022	0.000	0.000	0.000	0.000
96	B	89	VAL	0	-0.077	-0.041	18.942	0.008	0.008	0.000	0.000	0.000	0.000
97	B	90	ARG	1	0.824	0.914	13.269	-0.421	-0.421	0.000	0.000	0.000	0.000
98	B	91	LEU	0	0.014	0.020	16.404	0.029	0.029	0.000	0.000	0.000	0.000
99	B	92	ASN	0	0.029	0.007	15.329	0.075	0.075	0.000	0.000	0.000	0.000
100	B	93	PRO	0	-0.022	0.008	18.355	-0.034	-0.034	0.000	0.000	0.000	0.000
101	B	101	ASN	0	0.023	0.001	26.226	-0.012	-0.012	0.000	0.000	0.000	0.000
102	B	102	VAL	0	0.061	0.012	27.231	-0.006	-0.006	0.000	0.000	0.000	0.000
103	B	103	LYS	1	0.965	1.005	25.487	-0.160	-0.160	0.000	0.000	0.000	0.000
104	B	104	LEU	0	0.010	0.005	21.434	-0.011	-0.011	0.000	0.000	0.000	0.000
105	B	105	THR	0	0.031	0.026	25.342	-0.008	-0.008	0.000	0.000	0.000	0.000
106	B	106	LYS	1	0.959	0.972	28.702	-0.101	-0.101	0.000	0.000	0.000	0.000
107	B	107	LEU	0	-0.008	0.012	21.195	-0.013	-0.013	0.000	0.000	0.000	0.000
108	B	108	ALA	0	0.028	-0.002	25.872	-0.012	-0.012	0.000	0.000	0.000	0.000
109	B	109	ASN	0	0.030	0.014	27.401	-0.019	-0.019	0.000	0.000	0.000	0.000
110	B	110	LEU	0	0.024	0.028	26.291	-0.010	-0.010	0.000	0.000	0.000	0.000
111	B	111	ARG	1	0.868	0.922	19.980	-0.093	-0.093	0.000	0.000	0.000	0.000
112	B	112	LYS	1	0.797	0.877	27.458	-0.016	-0.016	0.000	0.000	0.000	0.000
113	B	113	LYS	1	0.847	0.896	30.633	-0.034	-0.034	0.000	0.000	0.000	0.000
114	B	114	LEU	0	0.049	0.025	26.808	-0.007	-0.007	0.000	0.000	0.000	0.000
115	B	115	ARG	1	0.912	0.951	24.684	0.012	0.012	0.000	0.000	0.000	0.000
116	B	116	ASP	-1	-0.801	-0.891	30.692	-0.013	-0.013	0.000	0.000	0.000	0.000
117	B	117	LEU	0	0.030	0.012	33.971	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	118	LYS	1	0.967	0.983	27.464	0.045	0.045	0.000	0.000	0.000	0.000
119	B	119	LEU	0	0.001	0.001	31.804	-0.006	-0.006	0.000	0.000	0.000	0.000
120	B	120	ILE	0	-0.032	-0.001	35.311	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	121	ARG	1	0.801	0.878	36.763	0.029	0.029	0.000	0.000	0.000	0.000
122	B	122	PHE	0	0.036	0.020	32.989	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	123	ASN	0	-0.014	-0.024	37.225	-0.005	-0.005	0.000	0.000	0.000	0.000
124	B	124	LYS	1	0.788	0.900	39.926	0.022	0.022	0.000	0.000	0.000	0.000
125	B	125	ILE	0	-0.021	0.003	37.510	0.000	0.000	0.000	0.000	0.000	0.000
126	B	126	LEU	0	-0.031	-0.016	38.254	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	127	LYS	1	0.980	0.978	41.612	0.040	0.040	0.000	0.000	0.000	0.000
128	B	128	ALA	0	0.006	0.010	44.239	0.001	0.001	0.000	0.000	0.000	0.000
129	B	129	VAL	0	0.014	0.005	41.857	0.001	0.001	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.103	-0.040	45.246	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	131	LEU	0	0.048	0.029	48.060	0.003	0.003	0.000	0.000	0.000	0.000
132	B	132	ARG	1	0.868	0.923	47.116	0.035	0.035	0.000	0.000	0.000	0.000
133	B	133	PRO	0	0.065	0.027	47.710	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	134	ASN	0	-0.028	0.008	44.768	-0.005	-0.005	0.000	0.000	0.000	0.000
135	B	135	SER	0	0.022	0.010	46.701	0.004	0.004	0.000	0.000	0.000	0.000
136	B	136	LEU	0	0.052	0.024	45.806	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	137	GLU	-1	-0.859	-0.953	46.078	-0.027	-0.027	0.000	0.000	0.000	0.000
138	B	138	LEU	0	-0.016	0.006	43.475	0.002	0.002	0.000	0.000	0.000	0.000
139	B	139	LEU	0	0.072	0.028	41.262	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	140	SER	0	-0.066	-0.006	41.383	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.905	0.965	42.351	0.029	0.029	0.000	0.000	0.000	0.000
142	B	142	LEU	0	-0.050	-0.016	38.158	0.001	0.001	0.000	0.000	0.000	0.000
143	B	143	ALA	0	0.052	0.046	33.540	0.001	0.001	0.000	0.000	0.000	0.000
144	B	144	PRO	0	-0.017	-0.034	32.875	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	145	GLU	-1	-0.850	-0.935	29.199	-0.067	-0.067	0.000	0.000	0.000	0.000
146	B	146	GLU	-1	-0.758	-0.879	32.451	-0.049	-0.049	0.000	0.000	0.000	0.000
147	B	147	ARG	1	0.900	0.937	35.324	0.048	0.048	0.000	0.000	0.000	0.000
148	B	148	ARG	1	0.938	0.983	32.514	0.112	0.112	0.000	0.000	0.000	0.000
149	B	149	ILE	0	0.034	0.016	32.212	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	150	TYR	0	-0.014	-0.008	35.923	0.000	0.000	0.000	0.000	0.000	0.000
151	B	151	LEU	0	0.014	0.006	38.718	0.000	0.000	0.000	0.000	0.000	0.000
152	B	152	GLN	0	-0.038	-0.025	33.344	-0.002	-0.002	0.000	0.000	0.000	0.000
153	B	153	MET	0	-0.029	-0.013	36.054	0.000	0.000	0.000	0.000	0.000	0.000
154	B	154	SER	0	0.027	-0.003	40.063	0.002	0.002	0.000	0.000	0.000	0.000
155	B	155	LYS	1	0.895	0.968	39.969	0.098	0.098	0.000	0.000	0.000	0.000
156	B	156	ILE	0	-0.030	-0.015	37.467	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	157	ARG	1	0.944	0.964	42.068	0.056	0.056	0.000	0.000	0.000	0.000
158	B	158	ASN	0	-0.007	-0.023	44.954	0.003	0.003	0.000	0.000	0.000	0.000
159	B	159	GLU	-1	-0.909	-0.936	43.522	-0.086	-0.086	0.000	0.000	0.000	0.000
160	B	160	TRP	0	-0.075	-0.011	45.227	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	161	LEU	0	-0.046	-0.032	47.211	0.002	0.002	0.000	0.000	0.000	0.000
162	B	162	GLY	0	0.040	0.024	49.564	0.001	0.001	0.000	0.000	0.000	0.000
163	B	163	ASP	-1	-0.953	-0.982	51.390	-0.048	-0.048	0.000	0.000	0.000	0.000
164	B	164	ALA	0	-0.048	-0.012	50.754	-0.001	-0.001	0.000	0.000	0.000	0.000

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