FMO DATABASE

FMODB ID: VRV31

Calculation Name: 1FXK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FXK

Chain ID: A

ChEMBL ID:

UniProt ID: O27646

Base Structure: X-ray

Registration Date: 2023-03-13

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	107
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-742338.225274
FMO2-HF: Nuclear repulsion	697983.523969
FMO2-HF: Total energy	-44354.701305
FMO2-MP2: Total energy	-44482.812225

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.
-7.905	-2.249	2.171	-2.862	-4.966	0.012

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	VAL	0	0.133	0.044	3.795	-0.669	1.024	-0.021	-0.767	-0.905	0.004
4	A	8	GLN	0	-0.036	-0.010	5.873	0.682	0.682	0.000	0.000	0.000	0.000
5	A	9	HIS	0	0.001	-0.004	3.390	0.266	0.662	0.014	-0.071	-0.339	0.000
6	A	10	GLN	0	0.014	0.011	2.123	-1.336	0.204	2.023	-1.135	-2.427	-0.001
7	A	11	LEU	0	0.024	0.006	4.669	0.399	0.493	-0.001	-0.018	-0.076	0.000
8	A	12	ALA	0	0.008	0.005	7.396	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	13	GLN	0	-0.012	-0.005	2.868	-2.556	-1.101	0.147	-0.749	-0.853	0.008
10	A	14	PHE	0	0.004	0.017	8.053	-0.458	-0.458	0.000	0.000	0.000	0.000
11	A	15	GLN	0	0.030	0.001	9.740	-0.285	-0.285	0.000	0.000	0.000	0.000
12	A	16	GLN	0	-0.016	0.016	10.235	0.152	0.152	0.000	0.000	0.000	0.000
13	A	17	LEU	0	0.013	-0.012	8.992	-0.233	-0.233	0.000	0.000	0.000	0.000
14	A	18	GLN	0	0.004	-0.001	12.681	-0.205	-0.205	0.000	0.000	0.000	0.000
15	A	19	GLN	0	-0.018	0.003	15.307	-0.102	-0.102	0.000	0.000	0.000	0.000
16	A	20	GLN	0	-0.051	-0.034	13.347	0.028	0.028	0.000	0.000	0.000	0.000
17	A	21	ALA	0	0.015	-0.003	16.637	-0.090	-0.090	0.000	0.000	0.000	0.000
18	A	22	GLN	0	0.003	0.007	18.383	-0.098	-0.098	0.000	0.000	0.000	0.000
19	A	23	ALA	0	0.024	0.012	20.525	-0.054	-0.054	0.000	0.000	0.000	0.000
20	A	24	ILE	0	-0.019	-0.019	18.766	-0.040	-0.040	0.000	0.000	0.000	0.000
21	A	25	SER	0	0.024	0.018	22.533	-0.053	-0.053	0.000	0.000	0.000	0.000
22	A	26	VAL	0	0.006	0.012	24.592	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	27	GLN	0	-0.072	-0.045	24.155	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.891	0.946	26.067	-0.331	-0.331	0.000	0.000	0.000	0.000
25	A	29	GLN	0	0.048	0.036	28.209	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	30	THR	0	-0.022	-0.008	30.490	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	31	VAL	0	-0.016	-0.008	30.423	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.870	-0.928	31.311	0.216	0.216	0.000	0.000	0.000	0.000
29	A	33	MET	0	-0.077	-0.028	34.314	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	34	GLN	0	-0.007	-0.034	34.342	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	35	ILE	0	0.007	0.012	34.461	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	36	ASN	0	0.027	0.013	38.179	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.990	-0.985	40.047	0.144	0.144	0.000	0.000	0.000	0.000
34	A	38	THR	0	-0.021	-0.022	40.521	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	39	GLN	0	0.048	0.011	40.541	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.937	0.976	44.172	-0.117	-0.117	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.024	-0.003	46.102	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	42	LEU	0	0.032	0.013	44.793	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.963	-0.972	47.377	0.093	0.093	0.000	0.000	0.000	0.000
40	A	44	GLU	-1	-1.003	-0.976	50.286	0.074	0.074	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.034	0.004	50.353	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	46	SER	0	-0.124	-0.084	52.592	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.914	0.952	53.165	-0.082	-0.082	0.000	0.000	0.000	0.000
44	A	48	ALA	0	-0.016	0.013	56.629	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.044	0.017	58.553	0.000	0.000	0.000	0.000	0.000	0.000
46	A	50	ASP	-1	-0.906	-0.971	59.554	0.061	0.061	0.000	0.000	0.000	0.000
47	A	51	ASP	-1	-0.981	-0.975	60.241	0.056	0.056	0.000	0.000	0.000	0.000
48	A	52	ALA	0	-0.052	-0.022	58.580	0.000	0.000	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.916	-0.917	59.457	0.065	0.065	0.000	0.000	0.000	0.000
50	A	54	VAL	0	0.006	-0.002	53.239	0.002	0.002	0.000	0.000	0.000	0.000
51	A	55	TYR	0	-0.071	-0.090	53.679	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.865	0.936	47.109	-0.095	-0.095	0.000	0.000	0.000	0.000
53	A	57	SER	0	-0.020	-0.020	46.007	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	58	SER	0	0.021	0.005	45.441	0.004	0.004	0.000	0.000	0.000	0.000
55	A	59	GLY	0	-0.024	-0.012	44.160	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	60	ASN	0	-0.010	-0.010	45.089	0.003	0.003	0.000	0.000	0.000	0.000
57	A	61	ILE	0	-0.017	0.000	48.080	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.012	-0.002	49.436	0.004	0.004	0.000	0.000	0.000	0.000
59	A	63	ILE	0	-0.009	-0.012	50.046	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.950	0.984	53.174	-0.062	-0.062	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.005	-0.002	51.929	0.000	0.000	0.000	0.000	0.000	0.000
62	A	66	ALA	0	0.039	0.029	55.178	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	67	LYS	1	0.945	0.968	54.651	-0.065	-0.065	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.873	-0.923	53.626	0.069	0.069	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.925	-0.971	51.356	0.081	0.081	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.023	-0.014	48.637	0.004	0.004	0.000	0.000	0.000	0.000
67	A	71	THR	0	-0.038	-0.039	48.806	0.005	0.005	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.901	-0.950	46.762	0.091	0.091	0.000	0.000	0.000	0.000
69	A	73	GLU	-1	-0.808	-0.879	45.858	0.100	0.100	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.069	-0.049	44.236	0.008	0.008	0.000	0.000	0.000	0.000
71	A	75	GLN	0	-0.032	-0.018	43.465	0.005	0.005	0.000	0.000	0.000	0.000
72	A	76	GLU	-1	-0.892	-0.935	42.073	0.108	0.108	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.887	0.941	39.243	-0.133	-0.133	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.004	-0.009	38.667	0.012	0.012	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.848	-0.915	38.103	0.118	0.118	0.000	0.000	0.000	0.000
76	A	80	THR	0	-0.057	-0.018	34.814	0.011	0.011	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.055	-0.035	34.127	0.017	0.017	0.000	0.000	0.000	0.000
78	A	82	GLN	0	0.084	0.040	33.379	0.012	0.012	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.027	0.004	31.025	0.013	0.013	0.000	0.000	0.000	0.000
80	A	84	ARG	1	0.901	0.948	25.518	-0.282	-0.282	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.841	-0.943	28.649	0.230	0.230	0.000	0.000	0.000	0.000
82	A	86	LYS	1	0.993	1.007	28.433	-0.171	-0.171	0.000	0.000	0.000	0.000
83	A	87	THR	0	-0.159	-0.089	24.971	0.020	0.020	0.000	0.000	0.000	0.000
84	A	88	ILE	0	-0.023	-0.023	24.272	0.038	0.038	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.822	-0.901	23.446	0.296	0.296	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.928	0.973	22.210	-0.253	-0.253	0.000	0.000	0.000	0.000
87	A	91	GLN	0	-0.027	-0.022	19.241	0.080	0.080	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.837	-0.909	18.696	0.494	0.494	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.884	-0.946	18.936	0.480	0.480	0.000	0.000	0.000	0.000
90	A	94	ARG	1	0.795	0.889	15.238	-0.542	-0.542	0.000	0.000	0.000	0.000
91	A	95	VAL	0	-0.034	-0.018	14.255	0.142	0.142	0.000	0.000	0.000	0.000
92	A	96	MET	0	0.051	0.041	14.079	0.161	0.161	0.000	0.000	0.000	0.000
93	A	97	LYS	1	0.973	0.978	14.366	-0.381	-0.381	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.974	0.975	10.219	-1.197	-1.197	0.000	0.000	0.000	0.000
95	A	99	LEU	0	-0.015	0.009	9.947	0.404	0.404	0.000	0.000	0.000	0.000
96	A	100	GLN	0	-0.026	-0.017	11.314	0.049	0.049	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.927	-0.964	9.116	0.981	0.981	0.000	0.000	0.000	0.000
98	A	102	MET	0	-0.033	-0.006	3.538	-0.737	-0.259	0.009	-0.122	-0.366	0.001
99	A	103	GLN	0	-0.032	-0.025	7.789	-0.187	-0.187	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.036	0.018	10.665	-0.233	-0.233	0.000	0.000	0.000	0.000
101	A	105	ASN	0	0.003	-0.002	5.244	-1.283	-1.283	0.000	0.000	0.000	0.000
102	A	106	ILE	0	-0.024	-0.005	6.462	-0.621	-0.621	0.000	0.000	0.000	0.000
103	A	107	GLN	0	-0.050	-0.042	7.907	-0.410	-0.410	0.000	0.000	0.000	0.000
104	A	108	GLU	-1	-0.957	-0.978	9.973	-0.523	-0.523	0.000	0.000	0.000	0.000
105	A	109	ALA	0	-0.033	0.004	6.394	-0.296	-0.296	0.000	0.000	0.000	0.000
106	A	110	MET	0	-0.088	-0.046	8.411	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	111	LYS	1	0.936	0.994	11.322	0.259	0.259	0.000	0.000	0.000	0.000

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