FMO DATABASE

FMODB ID: 3J7NL

Calculation Name: 4FPW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FPW

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KNE9

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	157
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1543263.45714
FMO2-HF: Nuclear repulsion	1480450.984682
FMO2-HF: Total energy	-62812.472458
FMO2-MP2: Total energy	-62993.397488

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:5:GLN)

Summations of interaction energy for fragment #1(A:5:GLN)

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.
-5.093	2.62	1.075	-3.848	-4.94	-0.011

Interaction energy analysis for fragmet #1(A:5:GLN)

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 : 0.015

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	A	7	THR	0	-0.062	-0.010	3.836	-0.805	1.348	-0.021	-1.186	-0.945	0.003
4	A	8	GLU	-1	-0.862	-0.908	6.735	-1.241	-1.241	0.000	0.000	0.000	0.000
5	A	9	ARG	1	0.866	0.923	9.806	0.627	0.627	0.000	0.000	0.000	0.000
6	A	10	ALA	0	0.000	-0.008	12.958	-0.114	-0.114	0.000	0.000	0.000	0.000
7	A	11	LEU	0	-0.003	-0.013	16.083	0.050	0.050	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.028	0.027	19.570	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.883	0.917	21.384	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.864	0.920	22.852	-0.181	-0.181	0.000	0.000	0.000	0.000
11	A	15	THR	0	0.001	0.036	26.448	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	16	ILE	0	-0.011	0.004	26.250	0.014	0.014	0.000	0.000	0.000	0.000
13	A	17	PRO	0	0.067	0.036	29.566	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	18	ALA	0	-0.021	-0.011	30.723	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	19	GLY	0	-0.035	-0.020	32.577	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.943	-0.975	30.686	0.061	0.061	0.000	0.000	0.000	0.000
17	A	21	ALA	0	-0.016	-0.002	26.186	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.866	0.942	24.444	0.052	0.052	0.000	0.000	0.000	0.000
19	A	23	SER	0	-0.067	-0.121	20.275	0.006	0.006	0.000	0.000	0.000	0.000
20	A	24	ILE	0	0.007	0.043	15.394	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	25	ILE	0	0.010	0.003	13.848	0.045	0.045	0.000	0.000	0.000	0.000
22	A	26	ILE	0	-0.014	0.000	9.250	-0.093	-0.093	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.879	0.948	9.058	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	28	GLN	0	0.030	-0.001	4.147	-0.577	-0.398	0.000	-0.048	-0.131	0.000
25	A	29	ARG	1	0.941	0.995	3.089	-8.568	-6.356	0.140	-0.920	-1.432	0.006
26	A	30	TYR	0	-0.033	-0.041	2.518	-5.325	-2.335	0.957	-1.681	-2.267	-0.020
27	A	31	ASP	-1	-0.920	-0.954	4.572	4.798	4.977	-0.001	-0.013	-0.165	0.000
28	A	32	ALA	0	0.018	0.017	6.196	-0.806	-0.806	0.000	0.000	0.000	0.000
29	A	33	PRO	0	0.065	0.033	9.456	0.252	0.252	0.000	0.000	0.000	0.000
30	A	34	VAL	0	0.042	-0.005	12.065	-0.102	-0.102	0.000	0.000	0.000	0.000
31	A	35	ASP	-1	-0.922	-0.950	13.339	0.601	0.601	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.932	-0.971	12.639	0.882	0.882	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.013	0.009	8.924	-0.101	-0.101	0.000	0.000	0.000	0.000
34	A	38	TRP	0	0.055	0.022	11.669	-0.091	-0.091	0.000	0.000	0.000	0.000
35	A	39	SER	0	-0.008	0.001	14.966	-0.092	-0.092	0.000	0.000	0.000	0.000
36	A	40	ALA	0	-0.052	-0.015	12.213	-0.073	-0.073	0.000	0.000	0.000	0.000
37	A	41	CYS	0	-0.001	0.000	11.682	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	42	THR	0	-0.088	-0.071	14.623	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.856	-0.928	18.160	0.288	0.288	0.000	0.000	0.000	0.000
40	A	44	PRO	0	0.052	0.041	19.277	0.005	0.005	0.000	0.000	0.000	0.000
41	A	45	ASN	0	-0.028	-0.025	21.203	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.865	0.927	16.258	-0.472	-0.472	0.000	0.000	0.000	0.000
43	A	47	ILE	0	0.023	0.016	16.124	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	48	ASN	0	-0.017	-0.021	17.168	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.790	0.927	15.676	-0.218	-0.218	0.000	0.000	0.000	0.000
46	A	50	TRP	0	-0.002	-0.009	12.240	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	51	PHE	0	0.009	0.005	14.302	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	52	ILE	0	-0.024	0.002	16.371	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.855	-0.928	20.087	0.204	0.204	0.000	0.000	0.000	0.000
50	A	54	PRO	0	-0.035	-0.015	20.862	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	55	LYS	1	0.832	0.902	23.870	-0.155	-0.155	0.000	0.000	0.000	0.000
52	A	56	GLY	0	0.057	0.034	27.564	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.916	-0.963	29.231	0.170	0.170	0.000	0.000	0.000	0.000
54	A	58	LEU	0	0.056	0.011	23.134	0.004	0.004	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.878	0.938	26.543	-0.167	-0.167	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.817	-0.907	27.128	0.242	0.242	0.000	0.000	0.000	0.000
57	A	61	GLY	0	-0.038	-0.032	28.175	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	62	GLY	0	-0.041	-0.003	29.441	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	63	ASN	0	-0.068	-0.035	28.440	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	64	PHE	0	-0.037	0.007	23.600	0.008	0.008	0.000	0.000	0.000	0.000
61	A	65	ALA	0	0.039	0.019	26.924	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	66	LEU	0	0.010	0.015	21.059	0.011	0.011	0.000	0.000	0.000	0.000
63	A	67	GLN	0	-0.004	-0.001	24.674	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	68	GLY	0	-0.032	-0.026	25.528	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	69	ASN	0	-0.100	-0.059	26.032	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	70	ALA	0	0.066	0.030	23.964	0.005	0.005	0.000	0.000	0.000	0.000
67	A	71	SER	0	0.013	0.028	26.042	0.003	0.003	0.000	0.000	0.000	0.000
68	A	72	GLY	0	0.039	-0.002	26.910	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	73	ASP	-1	-0.881	-0.948	27.756	0.142	0.142	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.023	-0.001	24.449	0.017	0.017	0.000	0.000	0.000	0.000
71	A	75	LEU	0	-0.031	-0.006	26.109	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.859	0.919	23.881	-0.255	-0.255	0.000	0.000	0.000	0.000
73	A	77	CYS	0	-0.033	-0.023	22.613	0.032	0.032	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.865	-0.916	21.928	0.310	0.310	0.000	0.000	0.000	0.000
75	A	79	PRO	0	0.024	0.040	20.083	0.048	0.048	0.000	0.000	0.000	0.000
76	A	80	PRO	0	-0.029	-0.025	17.101	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	81	ARG	1	0.990	0.973	16.387	-0.536	-0.536	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.918	0.950	16.511	-0.268	-0.268	0.000	0.000	0.000	0.000
79	A	83	LEU	0	0.021	0.010	18.065	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	84	THR	0	-0.051	-0.025	19.388	0.013	0.013	0.000	0.000	0.000	0.000
81	A	85	ILE	0	0.001	0.014	20.872	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	86	SER	0	0.017	0.030	23.678	0.001	0.001	0.000	0.000	0.000	0.000
83	A	87	TRP	0	0.042	-0.002	20.027	0.016	0.016	0.000	0.000	0.000	0.000
84	A	88	VAL	0	0.069	0.037	25.554	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	89	TYR	0	-0.052	-0.050	26.559	0.004	0.004	0.000	0.000	0.000	0.000
86	A	90	GLU	-1	-0.892	-0.945	28.701	0.038	0.038	0.000	0.000	0.000	0.000
87	A	91	GLY	0	-0.023	0.002	31.201	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.757	0.862	26.411	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	93	PRO	0	0.003	0.016	29.067	0.002	0.002	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.870	-0.934	28.928	0.094	0.094	0.000	0.000	0.000	0.000
91	A	95	SER	0	-0.106	-0.057	24.106	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.875	-0.942	23.941	0.171	0.171	0.000	0.000	0.000	0.000
93	A	97	VAL	0	-0.005	0.002	17.753	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.852	-0.925	18.427	0.315	0.315	0.000	0.000	0.000	0.000
95	A	99	LEU	0	0.016	0.008	12.002	0.026	0.026	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.809	0.876	14.406	-0.451	-0.451	0.000	0.000	0.000	0.000
97	A	101	LEU	0	-0.006	0.015	10.790	0.112	0.112	0.000	0.000	0.000	0.000
98	A	102	SER	0	-0.040	-0.027	12.137	-0.141	-0.141	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.929	-0.966	11.647	1.202	1.202	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.940	-0.971	6.603	2.424	2.424	0.000	0.000	0.000	0.000
101	A	105	GLY	0	-0.053	-0.036	9.157	0.520	0.520	0.000	0.000	0.000	0.000
102	A	106	ASP	-1	-0.929	-0.964	9.059	2.642	2.642	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.019	0.027	7.604	0.003	0.003	0.000	0.000	0.000	0.000
104	A	108	THR	0	-0.088	-0.052	7.849	-0.653	-0.653	0.000	0.000	0.000	0.000
105	A	109	LEU	0	0.028	0.013	7.216	0.735	0.735	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.034	-0.005	7.529	-0.435	-0.435	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.906	-0.981	9.245	0.526	0.526	0.000	0.000	0.000	0.000
108	A	112	LEU	0	0.010	0.006	11.821	-0.063	-0.063	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.802	-0.827	13.550	0.159	0.159	0.000	0.000	0.000	0.000
110	A	114	HIS	0	0.043	0.028	16.864	0.017	0.017	0.000	0.000	0.000	0.000
111	A	115	ALA	0	-0.014	-0.017	19.425	-0.031	-0.031	0.000	0.000	0.000	0.000
112	A	116	THR	0	0.048	0.002	22.755	0.000	0.000	0.000	0.000	0.000	0.000
113	A	117	THR	0	0.000	-0.001	25.551	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	118	SER	0	-0.039	-0.011	27.462	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	119	GLU	-1	-0.907	-0.967	26.284	-0.054	-0.054	0.000	0.000	0.000	0.000
116	A	120	GLN	0	-0.032	-0.015	25.544	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	121	MET	0	-0.020	-0.007	23.756	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	122	LEU	0	0.016	0.024	21.498	0.015	0.015	0.000	0.000	0.000	0.000
119	A	123	VAL	0	0.046	0.013	20.031	0.017	0.017	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.867	-0.937	19.035	0.020	0.020	0.000	0.000	0.000	0.000
121	A	125	VAL	0	0.018	0.028	18.550	0.012	0.012	0.000	0.000	0.000	0.000
122	A	126	GLY	0	0.032	0.012	15.688	0.047	0.047	0.000	0.000	0.000	0.000
123	A	127	VAL	0	0.005	-0.006	14.267	0.045	0.045	0.000	0.000	0.000	0.000
124	A	128	GLY	0	-0.023	-0.005	14.448	0.018	0.018	0.000	0.000	0.000	0.000
125	A	129	TRP	0	0.013	-0.017	13.070	0.038	0.038	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-0.802	-0.885	10.030	0.087	0.087	0.000	0.000	0.000	0.000
127	A	131	MET	0	-0.068	-0.029	9.790	0.034	0.034	0.000	0.000	0.000	0.000
128	A	132	ALA	0	0.010	0.018	12.020	-0.032	-0.032	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.008	-0.021	7.524	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	134	ASP	-1	-0.840	-0.897	6.873	0.193	0.193	0.000	0.000	0.000	0.000
131	A	135	PHE	0	-0.035	-0.022	7.695	-0.163	-0.163	0.000	0.000	0.000	0.000
132	A	136	LEU	0	0.013	0.020	7.778	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	137	GLY	0	0.010	0.010	5.084	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	138	MET	0	-0.090	-0.057	5.743	-0.107	-0.107	0.000	0.000	0.000	0.000
135	A	139	PHE	0	-0.089	-0.027	8.505	0.025	0.025	0.000	0.000	0.000	0.000
136	A	140	ILE	0	-0.039	-0.020	7.190	0.046	0.046	0.000	0.000	0.000	0.000
137	A	160	SER	0	0.033	-0.010	20.107	0.001	0.001	0.000	0.000	0.000	0.000
138	A	161	PRO	0	-0.022	0.010	20.696	0.003	0.003	0.000	0.000	0.000	0.000
139	A	162	GLU	-1	-0.883	-0.963	17.147	-0.303	-0.303	0.000	0.000	0.000	0.000
140	A	163	MET	0	0.042	0.015	12.802	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	164	MET	0	-0.024	-0.009	17.253	0.015	0.015	0.000	0.000	0.000	0.000
142	A	165	ARG	1	0.908	0.966	14.626	0.494	0.494	0.000	0.000	0.000	0.000
143	A	166	ILE	0	0.029	0.009	12.381	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	167	SER	0	-0.031	-0.017	15.193	0.023	0.023	0.000	0.000	0.000	0.000
145	A	168	GLN	0	-0.008	-0.019	17.241	0.006	0.006	0.000	0.000	0.000	0.000
146	A	169	GLU	-1	-0.846	-0.912	15.628	-0.546	-0.546	0.000	0.000	0.000	0.000
147	A	170	ARG	1	0.840	0.919	8.812	0.074	0.074	0.000	0.000	0.000	0.000
148	A	171	GLY	0	0.027	0.007	15.615	0.025	0.025	0.000	0.000	0.000	0.000
149	A	172	GLU	-1	-0.946	-0.971	19.067	-0.295	-0.295	0.000	0.000	0.000	0.000
150	A	173	ALA	0	-0.041	-0.011	15.949	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	174	TRP	0	-0.040	-0.044	13.474	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	175	ALA	0	-0.009	-0.006	18.719	0.014	0.014	0.000	0.000	0.000	0.000
153	A	176	ALA	0	-0.038	-0.025	20.964	0.013	0.013	0.000	0.000	0.000	0.000
154	A	177	LEU	0	-0.027	-0.006	16.445	0.000	0.000	0.000	0.000	0.000	0.000
155	A	178	VAL	0	-0.061	-0.029	21.133	0.025	0.025	0.000	0.000	0.000	0.000
156	A	179	HIS	0	-0.008	-0.001	23.645	0.008	0.008	0.000	0.000	0.000	0.000
157	A	180	SER	0	-0.035	-0.004	24.135	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLN)