FMO DATABASE

FMODB ID: 499NN

Calculation Name: 4AN6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AN6

Chain ID: A

ChEMBL ID:

UniProt ID: F4ZZG4

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	173
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1844049.166827
FMO2-HF: Nuclear repulsion	1776361.65732
FMO2-HF: Total energy	-67687.509507
FMO2-MP2: Total energy	-67886.621112

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:2:TYR)

Summations of interaction energy for fragment #1(A:2:TYR)

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.
-8.792	-3.233	5.771	-4.405	-6.922	-0.009

Interaction energy analysis for fragmet #1(A:2:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.003

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	A	4	VAL	0	-0.020	-0.003	3.351	-2.633	-0.574	0.036	-0.988	-1.108	0.001
4	A	5	HIS	0	-0.053	-0.038	4.796	-0.020	0.115	-0.001	-0.003	-0.131	0.000
5	A	6	ASP	-1	-0.786	-0.912	7.645	-0.040	-0.040	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.039	-0.050	11.065	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.887	-0.924	13.465	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.030	0.020	10.433	0.021	0.021	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.825	0.913	10.593	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.008	0.000	8.580	-0.064	-0.064	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.004	0.009	8.864	0.073	0.073	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.002	-0.006	10.816	0.051	0.051	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.049	-0.027	12.506	-0.075	-0.075	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.024	-0.010	14.176	0.001	0.001	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.009	-0.010	17.211	0.002	0.002	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.061	0.030	17.376	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.057	-0.026	19.056	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	TYR	0	0.059	0.026	13.703	0.001	0.001	0.000	0.000	0.000	0.000
19	A	20	TYR	0	0.048	0.037	17.176	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.002	0.001	14.847	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.003	-0.003	15.923	0.009	0.009	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.057	0.032	16.033	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.055	-0.034	13.750	0.007	0.007	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.868	0.906	15.761	0.096	0.096	0.000	0.000	0.000	0.000
25	A	26	GLN	0	0.016	0.019	18.930	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.039	0.012	22.464	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.932	0.958	24.502	0.052	0.052	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.018	0.009	25.227	0.002	0.002	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.021	0.004	23.443	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.005	-0.019	20.598	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.043	-0.014	18.043	0.002	0.002	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.044	0.004	21.700	0.005	0.005	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.063	-0.020	24.723	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.055	-0.053	27.411	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.054	-0.045	30.331	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.819	-0.911	30.552	-0.056	-0.056	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.930	-0.969	32.739	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.718	-0.825	31.651	-0.043	-0.043	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.017	0.020	34.807	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.030	-0.016	38.303	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.108	-0.032	34.034	0.003	0.003	0.000	0.000	0.000	0.000
42	A	43	PRO	0	0.005	-0.002	31.075	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.001	0.003	29.347	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	THR	0	0.011	0.008	27.090	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.037	-0.009	20.831	0.003	0.003	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.026	-0.016	24.287	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.046	-0.016	22.228	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	THR	0	0.007	0.003	24.460	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.028	0.020	26.917	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.026	-0.029	27.306	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.888	-0.947	28.867	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.006	0.012	29.666	0.003	0.003	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.017	0.019	24.737	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.029	-0.005	23.299	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.047	0.028	23.302	0.002	0.002	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.031	-0.026	23.408	0.006	0.006	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.001	-0.002	20.647	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.030	-0.013	16.662	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.864	0.937	17.709	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.017	0.011	13.310	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.048	0.004	15.375	0.024	0.024	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.003	-0.007	12.363	0.005	0.005	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.915	0.945	14.387	-0.077	-0.077	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.010	0.008	11.708	0.008	0.008	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.948	0.977	13.677	-0.253	-0.253	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.012	-0.009	9.354	0.059	0.059	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.051	0.017	13.287	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	69	HIS	0	0.022	0.023	9.726	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.000	0.004	7.931	0.176	0.176	0.000	0.000	0.000	0.000
70	A	71	THR	0	0.030	0.012	3.519	-1.067	-0.519	0.013	-0.185	-0.375	0.001
71	A	72	THR	0	-0.024	-0.026	1.860	-2.875	-1.669	5.685	-2.870	-4.020	-0.013
72	A	73	ALA	0	-0.033	-0.007	4.102	-0.283	-0.032	-0.001	-0.031	-0.219	0.000
73	A	74	LEU	0	-0.052	-0.004	5.595	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.029	-0.009	8.682	-0.151	-0.151	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.012	-0.007	9.955	0.067	0.067	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.005	-0.028	13.580	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.010	0.007	14.245	0.002	0.002	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.804	-0.891	17.818	0.007	0.007	0.000	0.000	0.000	0.000
79	A	80	PHE	0	0.016	0.017	20.739	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.041	-0.027	21.880	0.007	0.007	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.009	0.006	24.381	0.005	0.005	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.013	-0.003	26.743	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.029	0.018	29.081	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.040	0.001	32.648	0.001	0.001	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.019	0.013	30.380	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	88	PRO	0	-0.002	0.022	29.299	0.003	0.003	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.906	0.967	29.351	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	90	PRO	0	0.006	-0.008	25.009	0.003	0.003	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.072	0.039	25.746	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.821	0.893	21.377	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	93	TRP	0	-0.013	-0.010	17.072	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.834	0.925	21.639	0.044	0.044	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.019	0.012	21.931	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	96	PHE	0	0.006	-0.008	24.552	0.005	0.005	0.000	0.000	0.000	0.000
95	A	97	ASN	0	0.033	-0.018	27.116	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.881	-0.910	28.122	-0.056	-0.056	0.000	0.000	0.000	0.000
97	A	99	GLN	0	-0.079	-0.049	27.316	0.001	0.001	0.000	0.000	0.000	0.000
98	A	100	SER	0	0.075	0.040	28.395	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.055	-0.053	27.030	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.895	-0.942	25.002	-0.164	-0.164	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.885	0.966	19.240	0.174	0.174	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.028	-0.009	23.748	0.000	0.000	0.000	0.000	0.000	0.000
103	A	105	TYR	0	-0.025	-0.057	24.325	0.009	0.009	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.013	0.029	25.049	0.012	0.012	0.000	0.000	0.000	0.000
105	A	107	PRO	0	-0.006	-0.014	24.330	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.039	-0.022	19.960	0.001	0.001	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.819	0.899	23.357	0.055	0.055	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.042	-0.021	24.218	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.044	-0.042	26.010	0.002	0.002	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.784	-0.905	26.792	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.923	-0.949	26.776	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	114	PHE	0	0.007	-0.002	24.428	0.001	0.001	0.000	0.000	0.000	0.000
113	A	115	SER	0	-0.005	-0.008	23.543	0.003	0.003	0.000	0.000	0.000	0.000
114	A	116	SER	0	0.026	-0.001	20.419	0.007	0.007	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.045	-0.007	19.021	0.009	0.009	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.004	0.004	15.516	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	PRO	0	0.032	0.028	15.307	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	120	PHE	0	0.032	0.032	14.097	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	121	GLN	0	0.020	0.014	9.047	-0.088	-0.088	0.000	0.000	0.000	0.000
120	A	122	ILE	0	0.028	0.027	6.474	0.003	0.003	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.840	0.905	5.676	0.551	0.551	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.851	0.920	3.837	-2.103	-0.915	0.040	-0.320	-0.907	0.002
123	A	125	PHE	0	-0.016	-0.016	5.827	-0.343	-0.343	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.780	-0.867	9.169	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.839	-0.922	7.988	0.375	0.375	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.863	-0.931	8.752	0.014	0.014	0.000	0.000	0.000	0.000
127	A	129	TYR	0	0.027	0.007	4.204	-0.076	0.096	-0.001	-0.008	-0.162	0.000
128	A	130	LYS	1	0.848	0.918	8.838	0.488	0.488	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.001	0.002	9.757	-0.061	-0.061	0.000	0.000	0.000	0.000
130	A	132	VAL	0	0.011	0.006	11.117	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	133	TYR	0	0.046	0.015	13.541	0.023	0.023	0.000	0.000	0.000	0.000
132	A	134	CYS	0	-0.148	-0.083	13.730	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	135	SER	0	0.016	0.003	16.509	0.022	0.022	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.856	0.910	19.885	0.064	0.064	0.000	0.000	0.000	0.000
135	A	137	SER	0	0.036	0.045	22.728	0.008	0.008	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.842	-0.919	26.099	-0.070	-0.070	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.002	-0.002	27.212	0.002	0.002	0.000	0.000	0.000	0.000
138	A	140	GLY	0	-0.025	-0.014	26.442	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.917	-0.948	22.081	-0.169	-0.169	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.900	0.940	17.831	0.118	0.118	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.934	0.979	18.268	0.171	0.171	0.000	0.000	0.000	0.000
142	A	145	VAL	0	0.040	0.022	15.796	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	146	ASP	-1	-0.747	-0.862	13.753	-0.390	-0.390	0.000	0.000	0.000	0.000
144	A	147	LEU	0	0.001	0.002	15.420	0.030	0.030	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.063	0.020	16.691	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	149	ILE	0	-0.034	-0.007	19.416	0.009	0.009	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.874	0.946	22.490	0.071	0.071	0.000	0.000	0.000	0.000
148	A	151	ILE	0	-0.019	-0.031	26.048	0.006	0.006	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.771	-0.885	28.738	-0.065	-0.065	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.837	-0.901	31.851	-0.041	-0.041	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.677	-0.790	30.812	-0.040	-0.040	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.768	0.892	32.761	0.042	0.042	0.000	0.000	0.000	0.000
153	A	156	ASN	0	-0.078	-0.061	28.812	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.835	0.914	23.899	0.072	0.072	0.000	0.000	0.000	0.000
155	A	158	ARG	1	0.881	0.933	25.284	0.059	0.059	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.003	0.001	17.993	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	160	VAL	0	-0.014	-0.005	21.745	0.007	0.007	0.000	0.000	0.000	0.000
158	A	161	LEU	0	-0.018	0.010	19.220	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	162	LYS	1	0.803	0.888	19.834	0.140	0.140	0.000	0.000	0.000	0.000
160	A	163	GLU	-1	-0.808	-0.919	18.237	-0.261	-0.261	0.000	0.000	0.000	0.000
161	A	164	GLY	0	-0.030	-0.015	18.166	-0.024	-0.024	0.000	0.000	0.000	0.000
162	A	165	ASP	-1	-0.888	-0.930	19.104	-0.147	-0.147	0.000	0.000	0.000	0.000
163	A	166	PRO	0	0.000	0.015	14.233	0.015	0.015	0.000	0.000	0.000	0.000
164	A	167	PHE	0	0.006	-0.001	16.333	0.020	0.020	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.764	0.893	12.399	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	169	VAL	0	-0.022	-0.005	11.607	0.012	0.012	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.906	0.953	11.468	0.046	0.046	0.000	0.000	0.000	0.000
168	A	171	PHE	0	0.022	0.005	8.671	0.006	0.006	0.000	0.000	0.000	0.000
169	A	172	LYS	1	0.947	0.995	13.156	0.027	0.027	0.000	0.000	0.000	0.000
170	A	173	LYS	1	0.814	0.891	15.557	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	174	VAL	0	-0.075	-0.027	17.040	0.004	0.004	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.816	-0.904	20.399	0.027	0.027	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.872	-0.920	19.621	0.032	0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:TYR)