FMO DATABASE

FMODB ID: 2K14R

Calculation Name: 1FEW-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FEW

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NR28

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	174
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1505381.557389
FMO2-HF: Nuclear repulsion	1436127.340497
FMO2-HF: Total energy	-69254.216892
FMO2-MP2: Total energy	-69455.732284

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:11:ACE )

Summations of interaction energy for fragment #1(A:11:ACE )

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.
2.623	3.427	-0.005	-0.359	-0.44	-0.001

Interaction energy analysis for fragmet #1(A:11:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.016

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	13	LEU	0	0.104	0.044	3.851	0.865	1.669	-0.005	-0.359	-0.440	-0.001
4	A	14	SER	0	-0.010	-0.009	6.617	0.204	0.204	0.000	0.000	0.000	0.000
5	A	15	SER	0	0.018	-0.004	5.896	0.364	0.364	0.000	0.000	0.000	0.000
6	A	16	GLU	-1	-0.839	-0.921	5.655	0.113	0.113	0.000	0.000	0.000	0.000
7	A	17	ALA	0	-0.040	-0.014	8.124	0.158	0.158	0.000	0.000	0.000	0.000
8	A	18	LEU	0	-0.013	-0.015	11.000	0.093	0.093	0.000	0.000	0.000	0.000
9	A	19	MET	0	-0.005	0.007	7.236	0.087	0.087	0.000	0.000	0.000	0.000
10	A	20	ARG	1	0.969	0.993	9.587	0.238	0.238	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.921	0.971	13.969	0.176	0.176	0.000	0.000	0.000	0.000
12	A	22	ALA	0	0.025	0.011	15.647	0.024	0.024	0.000	0.000	0.000	0.000
13	A	23	VAL	0	0.051	0.040	15.270	0.016	0.016	0.000	0.000	0.000	0.000
14	A	24	SER	0	-0.072	-0.052	17.836	0.012	0.012	0.000	0.000	0.000	0.000
15	A	25	LEU	0	-0.001	-0.006	20.018	0.005	0.005	0.000	0.000	0.000	0.000
16	A	26	VAL	0	0.018	0.015	20.358	0.007	0.007	0.000	0.000	0.000	0.000
17	A	27	THR	0	0.019	0.023	21.100	0.011	0.011	0.000	0.000	0.000	0.000
18	A	28	ASP	-1	-0.951	-0.961	23.527	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	29	SER	0	-0.026	-0.015	25.399	0.006	0.006	0.000	0.000	0.000	0.000
20	A	30	THR	0	-0.017	-0.044	25.243	0.005	0.005	0.000	0.000	0.000	0.000
21	A	31	SER	0	0.015	0.012	26.951	0.006	0.006	0.000	0.000	0.000	0.000
22	A	32	THR	0	-0.020	-0.005	29.299	0.003	0.003	0.000	0.000	0.000	0.000
23	A	33	PHE	0	-0.002	0.001	31.134	0.002	0.002	0.000	0.000	0.000	0.000
24	A	34	LEU	0	0.029	0.022	30.885	0.002	0.002	0.000	0.000	0.000	0.000
25	A	35	SER	0	-0.015	0.004	33.219	0.003	0.003	0.000	0.000	0.000	0.000
26	A	36	GLN	0	-0.037	-0.018	35.408	0.002	0.002	0.000	0.000	0.000	0.000
27	A	37	THR	0	-0.002	0.019	35.851	0.001	0.001	0.000	0.000	0.000	0.000
28	A	38	THR	0	-0.003	-0.019	36.084	0.002	0.002	0.000	0.000	0.000	0.000
29	A	39	TYR	0	-0.032	-0.011	38.714	0.001	0.001	0.000	0.000	0.000	0.000
30	A	40	ALA	0	0.033	0.022	41.081	0.000	0.000	0.000	0.000	0.000	0.000
31	A	41	LEU	0	0.001	0.005	40.454	0.000	0.000	0.000	0.000	0.000	0.000
32	A	42	ILE	0	0.009	-0.002	41.499	0.001	0.001	0.000	0.000	0.000	0.000
33	A	43	GLU	-1	-0.926	-0.954	44.645	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	44	ALA	0	0.040	0.017	46.250	0.000	0.000	0.000	0.000	0.000	0.000
35	A	45	ILE	0	0.005	0.003	44.605	0.000	0.000	0.000	0.000	0.000	0.000
36	A	46	THR	0	-0.034	-0.010	48.543	0.001	0.001	0.000	0.000	0.000	0.000
37	A	47	GLU	-1	-0.923	-0.981	50.772	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	48	TYR	0	-0.105	-0.077	51.218	0.000	0.000	0.000	0.000	0.000	0.000
39	A	49	THR	0	0.013	-0.016	51.642	0.001	0.001	0.000	0.000	0.000	0.000
40	A	50	LYS	1	0.897	0.960	54.219	0.001	0.001	0.000	0.000	0.000	0.000
41	A	51	ALA	0	0.017	-0.004	56.410	0.000	0.000	0.000	0.000	0.000	0.000
42	A	52	VAL	0	0.038	0.047	55.653	0.000	0.000	0.000	0.000	0.000	0.000
43	A	53	TYR	0	-0.027	-0.006	56.374	0.001	0.001	0.000	0.000	0.000	0.000
44	A	54	THR	0	-0.035	-0.019	60.439	0.000	0.000	0.000	0.000	0.000	0.000
45	A	55	LEU	0	0.036	0.021	61.326	0.000	0.000	0.000	0.000	0.000	0.000
46	A	56	THR	0	-0.018	-0.036	61.427	0.000	0.000	0.000	0.000	0.000	0.000
47	A	57	SER	0	-0.097	-0.054	64.063	0.000	0.000	0.000	0.000	0.000	0.000
48	A	58	LEU	0	0.057	0.028	65.827	0.000	0.000	0.000	0.000	0.000	0.000
49	A	59	TYR	0	0.081	0.042	64.754	0.000	0.000	0.000	0.000	0.000	0.000
50	A	60	ARG	1	0.904	0.950	65.155	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	61	GLN	0	0.004	0.010	70.301	0.000	0.000	0.000	0.000	0.000	0.000
52	A	62	TYR	0	0.041	0.050	71.899	0.000	0.000	0.000	0.000	0.000	0.000
53	A	63	THR	0	0.044	0.008	71.414	0.000	0.000	0.000	0.000	0.000	0.000
54	A	64	SER	0	-0.165	-0.095	74.061	0.000	0.000	0.000	0.000	0.000	0.000
55	A	65	LEU	0	-0.041	-0.029	76.393	0.000	0.000	0.000	0.000	0.000	0.000
56	A	66	LEU	0	0.008	0.019	74.522	0.000	0.000	0.000	0.000	0.000	0.000
57	A	67	GLY	0	0.057	0.041	78.603	0.000	0.000	0.000	0.000	0.000	0.000
58	A	68	LYS	1	0.900	0.950	81.313	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	69	MET	0	-0.077	-0.027	82.494	0.000	0.000	0.000	0.000	0.000	0.000
60	A	70	ASN	0	-0.025	0.004	82.023	0.000	0.000	0.000	0.000	0.000	0.000
61	A	71	SER	0	0.003	-0.027	81.582	0.000	0.000	0.000	0.000	0.000	0.000
62	A	72	GLU	-1	-0.960	-0.969	81.081	0.000	0.000	0.000	0.000	0.000	0.000
63	A	73	GLU	-1	-0.887	-0.955	77.734	0.001	0.001	0.000	0.000	0.000	0.000
64	A	74	GLU	-1	-0.870	-0.928	76.986	0.002	0.002	0.000	0.000	0.000	0.000
65	A	75	ASP	-1	-0.870	-0.950	75.813	0.001	0.001	0.000	0.000	0.000	0.000
66	A	76	GLU	-1	-0.964	-0.974	75.285	0.000	0.000	0.000	0.000	0.000	0.000
67	A	77	VAL	0	-0.015	-0.019	71.778	0.000	0.000	0.000	0.000	0.000	0.000
68	A	78	TRP	0	-0.003	-0.015	69.100	0.000	0.000	0.000	0.000	0.000	0.000
69	A	79	GLN	0	-0.018	-0.006	70.612	0.000	0.000	0.000	0.000	0.000	0.000
70	A	80	VAL	0	0.005	-0.006	68.041	0.000	0.000	0.000	0.000	0.000	0.000
71	A	81	ILE	0	-0.021	-0.002	66.364	0.000	0.000	0.000	0.000	0.000	0.000
72	A	82	ILE	0	-0.058	-0.009	65.632	0.000	0.000	0.000	0.000	0.000	0.000
73	A	83	GLY	0	0.020	0.004	64.864	0.000	0.000	0.000	0.000	0.000	0.000
74	A	84	ALA	0	0.018	0.000	63.056	0.000	0.000	0.000	0.000	0.000	0.000
75	A	85	ARG	1	0.873	0.941	61.354	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	86	ALA	0	0.002	0.011	59.926	0.000	0.000	0.000	0.000	0.000	0.000
77	A	87	GLU	-1	-0.921	-0.960	58.198	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	88	MET	0	0.003	-0.009	56.765	0.000	0.000	0.000	0.000	0.000	0.000
79	A	89	THR	0	-0.016	-0.011	55.434	0.000	0.000	0.000	0.000	0.000	0.000
80	A	90	SER	0	-0.044	-0.020	54.197	0.000	0.000	0.000	0.000	0.000	0.000
81	A	91	LYS	1	0.888	0.946	52.546	0.002	0.002	0.000	0.000	0.000	0.000
82	A	92	HIS	0	0.031	0.020	50.290	0.000	0.000	0.000	0.000	0.000	0.000
83	A	93	GLN	0	-0.014	-0.012	49.556	0.000	0.000	0.000	0.000	0.000	0.000
84	A	94	GLU	-1	-0.956	-0.967	47.776	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	95	TYR	0	0.015	-0.006	45.455	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	96	LEU	0	0.019	0.029	44.915	0.000	0.000	0.000	0.000	0.000	0.000
87	A	97	LYS	1	0.936	0.977	41.342	0.004	0.004	0.000	0.000	0.000	0.000
88	A	98	LEU	0	0.019	-0.015	41.811	0.000	0.000	0.000	0.000	0.000	0.000
89	A	99	GLU	-1	-0.873	-0.936	40.451	0.008	0.008	0.000	0.000	0.000	0.000
90	A	100	THR	0	-0.034	-0.020	38.902	0.001	0.001	0.000	0.000	0.000	0.000
91	A	101	THR	0	-0.068	-0.040	37.118	0.000	0.000	0.000	0.000	0.000	0.000
92	A	102	TRP	0	0.028	-0.024	35.796	0.000	0.000	0.000	0.000	0.000	0.000
93	A	103	MET	0	-0.005	0.011	34.980	0.001	0.001	0.000	0.000	0.000	0.000
94	A	104	THR	0	-0.033	-0.004	32.004	0.002	0.002	0.000	0.000	0.000	0.000
95	A	105	ALA	0	-0.018	-0.008	31.110	0.000	0.000	0.000	0.000	0.000	0.000
96	A	106	VAL	0	-0.011	-0.001	30.447	0.000	0.000	0.000	0.000	0.000	0.000
97	A	107	GLY	0	0.051	0.033	29.182	0.003	0.003	0.000	0.000	0.000	0.000
98	A	108	LEU	0	-0.040	-0.035	26.759	0.002	0.002	0.000	0.000	0.000	0.000
99	A	109	SER	0	0.030	0.002	25.436	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	110	GLU	-1	-0.920	-0.966	25.068	0.030	0.030	0.000	0.000	0.000	0.000
101	A	111	MET	0	-0.039	-0.020	22.877	0.005	0.005	0.000	0.000	0.000	0.000
102	A	112	ALA	0	-0.010	0.012	21.113	0.002	0.002	0.000	0.000	0.000	0.000
103	A	113	ALA	0	-0.002	-0.007	20.361	0.000	0.000	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.877	-0.929	18.715	0.109	0.109	0.000	0.000	0.000	0.000
105	A	115	ALA	0	0.028	0.014	16.847	0.015	0.015	0.000	0.000	0.000	0.000
106	A	116	ALA	0	-0.021	-0.033	15.525	0.002	0.002	0.000	0.000	0.000	0.000
107	A	117	TYR	0	-0.063	-0.016	15.487	0.013	0.013	0.000	0.000	0.000	0.000
108	A	118	GLN	0	-0.036	-0.013	13.584	0.021	0.021	0.000	0.000	0.000	0.000
109	A	119	THR	0	-0.107	-0.050	10.851	0.029	0.029	0.000	0.000	0.000	0.000
110	A	120	GLY	0	0.027	0.016	11.048	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	121	ALA	0	-0.072	-0.025	12.465	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	122	ASP	-1	-0.831	-0.950	15.572	0.134	0.134	0.000	0.000	0.000	0.000
113	A	123	GLN	0	-0.054	-0.032	15.866	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	124	ALA	0	0.009	-0.009	19.377	0.000	0.000	0.000	0.000	0.000	0.000
115	A	125	SER	0	0.007	0.016	18.966	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	126	ILE	0	0.017	0.008	21.023	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	127	THR	0	-0.056	-0.029	23.726	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	128	ALA	0	0.041	0.021	23.918	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	129	ARG	1	0.949	0.983	24.933	-0.046	-0.046	0.000	0.000	0.000	0.000
120	A	130	ASN	0	-0.025	-0.041	26.700	0.004	0.004	0.000	0.000	0.000	0.000
121	A	131	HIS	0	0.029	0.023	29.108	0.000	0.000	0.000	0.000	0.000	0.000
122	A	132	ILE	0	0.024	0.021	26.995	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	133	GLN	0	-0.043	-0.026	30.790	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	134	LEU	0	-0.004	-0.005	33.057	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	135	VAL	0	0.020	0.028	33.739	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	136	LYS	1	0.941	0.969	32.374	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	137	LEU	0	0.028	0.029	36.850	0.000	0.000	0.000	0.000	0.000	0.000
128	A	138	GLN	0	0.004	0.003	39.022	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	139	VAL	0	0.002	-0.006	39.291	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	140	GLU	-1	-0.939	-0.980	39.962	0.019	0.019	0.000	0.000	0.000	0.000
131	A	141	GLU	-1	-0.962	-0.980	42.710	0.010	0.010	0.000	0.000	0.000	0.000
132	A	142	VAL	0	-0.010	-0.011	44.325	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	143	HIS	0	0.006	0.008	43.937	0.000	0.000	0.000	0.000	0.000	0.000
134	A	144	GLN	0	0.034	0.012	46.819	0.000	0.000	0.000	0.000	0.000	0.000
135	A	145	LEU	0	-0.057	-0.028	48.804	0.000	0.000	0.000	0.000	0.000	0.000
136	A	146	SER	0	0.003	0.013	50.044	0.000	0.000	0.000	0.000	0.000	0.000
137	A	147	ARG	1	0.994	1.004	46.642	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	148	LYS	1	0.885	0.948	52.300	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	149	ALA	0	-0.008	-0.014	54.756	0.000	0.000	0.000	0.000	0.000	0.000
140	A	150	GLU	-1	-0.800	-0.891	52.797	0.007	0.007	0.000	0.000	0.000	0.000
141	A	151	THR	0	-0.043	-0.014	55.803	0.000	0.000	0.000	0.000	0.000	0.000
142	A	152	LYS	1	0.856	0.927	58.222	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	153	LEU	0	0.021	0.025	58.986	0.000	0.000	0.000	0.000	0.000	0.000
144	A	154	ALA	0	0.024	0.011	59.608	0.000	0.000	0.000	0.000	0.000	0.000
145	A	155	GLU	-1	-0.921	-0.961	61.595	0.007	0.007	0.000	0.000	0.000	0.000
146	A	156	ALA	0	-0.049	-0.024	64.184	0.000	0.000	0.000	0.000	0.000	0.000
147	A	157	GLN	0	-0.027	-0.021	61.573	0.000	0.000	0.000	0.000	0.000	0.000
148	A	158	ILE	0	-0.008	-0.001	63.174	0.000	0.000	0.000	0.000	0.000	0.000
149	A	159	GLU	-1	-0.950	-0.981	67.025	0.006	0.006	0.000	0.000	0.000	0.000
150	A	160	GLU	-1	-0.911	-0.955	69.309	0.004	0.004	0.000	0.000	0.000	0.000
151	A	161	LEU	0	0.016	0.005	67.735	0.000	0.000	0.000	0.000	0.000	0.000
152	A	162	LYS	1	0.884	0.950	69.249	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	163	GLN	0	0.057	0.029	72.793	0.000	0.000	0.000	0.000	0.000	0.000
154	A	164	LYS	1	0.931	0.996	73.123	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	165	THR	0	-0.062	-0.043	72.868	0.000	0.000	0.000	0.000	0.000	0.000
156	A	166	GLN	0	-0.052	-0.015	76.015	0.000	0.000	0.000	0.000	0.000	0.000
157	A	167	GLU	-1	-0.887	-0.955	78.608	0.004	0.004	0.000	0.000	0.000	0.000
158	A	168	GLU	-1	-0.915	-0.968	76.461	0.004	0.004	0.000	0.000	0.000	0.000
159	A	169	GLY	0	-0.065	-0.036	80.048	0.000	0.000	0.000	0.000	0.000	0.000
160	A	170	GLU	-1	-0.937	-0.977	81.721	0.004	0.004	0.000	0.000	0.000	0.000
161	A	171	GLU	-1	-0.833	-0.914	82.585	0.003	0.003	0.000	0.000	0.000	0.000
162	A	172	ARG	1	0.867	0.941	82.915	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	173	ALA	0	-0.036	-0.019	85.400	0.000	0.000	0.000	0.000	0.000	0.000
164	A	174	GLU	-1	-0.904	-0.949	87.421	0.003	0.003	0.000	0.000	0.000	0.000
165	A	175	SER	0	-0.015	-0.008	88.207	0.000	0.000	0.000	0.000	0.000	0.000
166	A	176	GLU	-1	-0.949	-0.991	87.632	0.004	0.004	0.000	0.000	0.000	0.000
167	A	177	GLN	0	-0.056	-0.023	90.397	0.000	0.000	0.000	0.000	0.000	0.000
168	A	178	GLU	-1	-0.928	-0.980	92.902	0.003	0.003	0.000	0.000	0.000	0.000
169	A	179	ALA	0	-0.104	-0.077	92.988	0.000	0.000	0.000	0.000	0.000	0.000
170	A	180	TYR	0	-0.013	0.014	94.536	0.000	0.000	0.000	0.000	0.000	0.000
171	A	181	LEU	0	0.052	0.016	96.171	0.000	0.000	0.000	0.000	0.000	0.000
172	A	182	ARG	1	0.715	0.904	93.239	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	183	GLU	-1	-1.059	-1.059	99.860	0.003	0.003	0.000	0.000	0.000	0.000
174	A	184	ASP	-2	-1.884	-1.909	95.923	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:11:ACE )