FMO DATABASE

FMODB ID: 8JZGY

Calculation Name: 1FXK-C-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FXK

Chain ID: C

ChEMBL ID:

UniProt ID: O27646

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	133
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-886480.206494
FMO2-HF: Nuclear repulsion	835375.76571
FMO2-HF: Total energy	-51104.440784
FMO2-MP2: Total energy	-51250.814228

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(C:5:ALA )

Summations of interaction energy for fragment #1(C:5:ALA )

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.
-4.604	-0.935	0.122	-1.662	-2.131	0.005

Interaction energy analysis for fragmet #1(C:5:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.005

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	C	7	LEU	0	0.032	0.024	3.030	-2.936	0.352	0.122	-1.619	-1.792	0.005
4	C	8	ALA	0	0.008	-0.006	4.808	-1.341	-1.164	0.000	-0.022	-0.155	0.000
5	C	9	GLU	-1	-0.916	-0.966	6.037	-0.921	-0.921	0.000	0.000	0.000	0.000
6	C	10	ILE	0	0.014	0.010	8.112	-0.073	-0.073	0.000	0.000	0.000	0.000
7	C	11	VAL	0	-0.025	-0.017	8.578	-0.135	-0.135	0.000	0.000	0.000	0.000
8	C	12	ALA	0	0.010	0.014	10.674	-0.115	-0.115	0.000	0.000	0.000	0.000
9	C	13	GLN	0	0.045	0.004	12.417	-0.047	-0.047	0.000	0.000	0.000	0.000
10	C	14	LEU	0	0.016	-0.001	13.448	-0.042	-0.042	0.000	0.000	0.000	0.000
11	C	15	ASN	0	-0.032	-0.012	14.291	-0.027	-0.027	0.000	0.000	0.000	0.000
12	C	16	ILE	0	-0.034	-0.011	16.856	-0.026	-0.026	0.000	0.000	0.000	0.000
13	C	17	TYR	0	-0.006	-0.003	17.671	-0.024	-0.024	0.000	0.000	0.000	0.000
14	C	18	GLN	0	0.071	0.032	19.897	-0.022	-0.022	0.000	0.000	0.000	0.000
15	C	19	SER	0	-0.039	-0.011	21.500	-0.012	-0.012	0.000	0.000	0.000	0.000
16	C	20	GLN	0	-0.055	-0.027	23.270	-0.010	-0.010	0.000	0.000	0.000	0.000
17	C	21	VAL	0	0.008	-0.001	23.467	-0.010	-0.010	0.000	0.000	0.000	0.000
18	C	22	GLU	-1	-0.892	-0.955	24.969	0.107	0.107	0.000	0.000	0.000	0.000
19	C	23	LEU	0	-0.046	-0.006	27.656	-0.008	-0.008	0.000	0.000	0.000	0.000
20	C	24	ILE	0	0.028	0.006	28.681	-0.007	-0.007	0.000	0.000	0.000	0.000
21	C	25	GLN	0	-0.005	-0.011	29.127	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	26	GLN	0	-0.006	0.009	32.075	-0.008	-0.008	0.000	0.000	0.000	0.000
23	C	27	GLN	0	-0.023	-0.027	32.861	-0.002	-0.002	0.000	0.000	0.000	0.000
24	C	28	MET	0	-0.008	-0.009	34.234	-0.002	-0.002	0.000	0.000	0.000	0.000
25	C	29	GLU	-1	-0.868	-0.914	36.443	0.048	0.048	0.000	0.000	0.000	0.000
26	C	30	ALA	0	0.001	0.014	38.413	-0.003	-0.003	0.000	0.000	0.000	0.000
27	C	31	VAL	0	0.000	-0.005	39.408	-0.003	-0.003	0.000	0.000	0.000	0.000
28	C	32	ARG	1	0.923	0.948	36.593	-0.053	-0.053	0.000	0.000	0.000	0.000
29	C	33	ALA	0	-0.018	-0.005	42.527	-0.002	-0.002	0.000	0.000	0.000	0.000
30	C	34	THR	0	-0.023	-0.017	44.368	-0.002	-0.002	0.000	0.000	0.000	0.000
31	C	35	ILE	0	-0.017	-0.006	44.051	-0.002	-0.002	0.000	0.000	0.000	0.000
32	C	36	SER	0	0.004	0.007	46.577	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	37	GLU	-1	-0.977	-0.980	48.717	0.023	0.023	0.000	0.000	0.000	0.000
34	C	38	LEU	0	-0.018	-0.021	49.540	-0.002	-0.002	0.000	0.000	0.000	0.000
35	C	39	GLU	-1	-0.914	-0.958	49.703	0.028	0.028	0.000	0.000	0.000	0.000
36	C	40	ILE	0	-0.032	-0.015	52.004	-0.001	-0.001	0.000	0.000	0.000	0.000
37	C	41	LEU	0	-0.030	-0.010	54.765	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	42	GLU	-1	-0.787	-0.913	54.793	0.021	0.021	0.000	0.000	0.000	0.000
39	C	43	LYS	1	0.883	0.967	57.477	-0.021	-0.021	0.000	0.000	0.000	0.000
40	C	44	THR	0	-0.001	0.008	59.059	-0.001	-0.001	0.000	0.000	0.000	0.000
41	C	45	LEU	0	0.023	0.004	60.439	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	46	SER	0	-0.034	-0.024	61.210	-0.001	-0.001	0.000	0.000	0.000	0.000
43	C	47	ASP	-1	-0.922	-0.967	62.823	0.018	0.018	0.000	0.000	0.000	0.000
44	C	48	ILE	0	-0.077	-0.033	65.190	-0.001	-0.001	0.000	0.000	0.000	0.000
45	C	49	GLN	0	-0.029	-0.028	66.133	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	50	GLY	0	-0.023	-0.013	69.167	0.000	0.000	0.000	0.000	0.000	0.000
47	C	51	LYS	1	0.898	0.954	69.952	-0.014	-0.014	0.000	0.000	0.000	0.000
48	C	52	ASP	-1	-0.813	-0.878	72.796	0.012	0.012	0.000	0.000	0.000	0.000
49	C	53	GLY	0	-0.015	-0.012	74.641	0.000	0.000	0.000	0.000	0.000	0.000
50	C	54	SER	0	-0.056	-0.019	72.528	0.000	0.000	0.000	0.000	0.000	0.000
51	C	55	GLU	-1	-0.907	-0.963	73.058	0.012	0.012	0.000	0.000	0.000	0.000
52	C	56	THR	0	-0.026	-0.011	66.973	0.001	0.001	0.000	0.000	0.000	0.000
53	C	57	LEU	0	-0.011	-0.019	67.168	0.000	0.000	0.000	0.000	0.000	0.000
54	C	58	VAL	0	0.011	0.004	63.601	0.001	0.001	0.000	0.000	0.000	0.000
55	C	59	PRO	0	-0.012	0.008	60.332	0.000	0.000	0.000	0.000	0.000	0.000
56	C	60	VAL	0	0.010	-0.018	61.952	0.000	0.000	0.000	0.000	0.000	0.000
57	C	61	GLY	0	0.027	0.011	59.257	0.000	0.000	0.000	0.000	0.000	0.000
58	C	62	ALA	0	-0.034	-0.028	58.685	0.000	0.000	0.000	0.000	0.000	0.000
59	C	63	GLY	0	0.008	0.007	59.824	0.000	0.000	0.000	0.000	0.000	0.000
60	C	64	SER	0	-0.018	0.009	61.663	-0.001	-0.001	0.000	0.000	0.000	0.000
61	C	65	PHE	0	0.012	-0.001	61.925	0.000	0.000	0.000	0.000	0.000	0.000
62	C	66	ILE	0	-0.010	0.009	66.366	-0.001	-0.001	0.000	0.000	0.000	0.000
63	C	67	LYS	1	0.901	0.948	68.893	-0.012	-0.012	0.000	0.000	0.000	0.000
64	C	68	ALA	0	-0.029	-0.004	70.067	0.000	0.000	0.000	0.000	0.000	0.000
65	C	69	GLU	-1	-0.915	-0.957	72.134	0.011	0.011	0.000	0.000	0.000	0.000
66	C	70	LEU	0	-0.057	-0.020	67.985	0.000	0.000	0.000	0.000	0.000	0.000
67	C	71	LYS	1	0.949	0.962	71.136	-0.011	-0.011	0.000	0.000	0.000	0.000
68	C	72	ASP	-1	-0.892	-0.943	71.078	0.011	0.011	0.000	0.000	0.000	0.000
69	C	73	THR	0	-0.021	-0.033	69.219	0.000	0.000	0.000	0.000	0.000	0.000
70	C	74	SER	0	-0.029	0.012	68.233	0.000	0.000	0.000	0.000	0.000	0.000
71	C	75	GLU	-1	-0.963	-0.998	67.541	0.011	0.011	0.000	0.000	0.000	0.000
72	C	76	VAL	0	0.028	0.012	61.607	0.000	0.000	0.000	0.000	0.000	0.000
73	C	77	ILE	0	-0.049	-0.023	62.095	0.000	0.000	0.000	0.000	0.000	0.000
74	C	78	MET	0	-0.003	0.004	57.405	0.000	0.000	0.000	0.000	0.000	0.000
75	C	79	SER	0	-0.021	-0.008	54.633	-0.001	-0.001	0.000	0.000	0.000	0.000
76	C	80	VAL	0	0.028	0.004	55.610	0.001	0.001	0.000	0.000	0.000	0.000
77	C	81	GLY	0	0.038	0.028	53.409	0.000	0.000	0.000	0.000	0.000	0.000
78	C	82	ALA	0	-0.022	-0.032	53.163	-0.001	-0.001	0.000	0.000	0.000	0.000
79	C	83	GLY	0	-0.007	0.001	54.799	-0.001	-0.001	0.000	0.000	0.000	0.000
80	C	84	VAL	0	-0.019	0.009	57.311	0.000	0.000	0.000	0.000	0.000	0.000
81	C	85	ALA	0	-0.006	-0.006	58.439	0.001	0.001	0.000	0.000	0.000	0.000
82	C	86	ILE	0	-0.010	-0.012	60.836	-0.001	-0.001	0.000	0.000	0.000	0.000
83	C	87	LYS	1	0.915	0.969	62.938	-0.010	-0.010	0.000	0.000	0.000	0.000
84	C	88	LYS	1	0.945	0.978	59.091	-0.014	-0.014	0.000	0.000	0.000	0.000
85	C	89	ASN	0	0.109	0.058	65.200	0.001	0.001	0.000	0.000	0.000	0.000
86	C	90	PHE	0	0.041	-0.001	63.646	0.000	0.000	0.000	0.000	0.000	0.000
87	C	91	GLU	-1	-0.942	-0.966	63.650	0.013	0.013	0.000	0.000	0.000	0.000
88	C	92	ASP	-1	-0.833	-0.913	62.637	0.013	0.013	0.000	0.000	0.000	0.000
89	C	93	ALA	0	-0.053	-0.037	60.575	0.001	0.001	0.000	0.000	0.000	0.000
90	C	94	MET	0	-0.019	-0.016	58.959	0.001	0.001	0.000	0.000	0.000	0.000
91	C	95	GLU	-1	-0.932	-0.941	58.020	0.015	0.015	0.000	0.000	0.000	0.000
92	C	96	SER	0	-0.059	-0.046	56.411	0.000	0.000	0.000	0.000	0.000	0.000
93	C	97	ILE	0	0.013	0.017	53.899	0.001	0.001	0.000	0.000	0.000	0.000
94	C	98	LYS	1	0.969	0.988	52.650	-0.020	-0.020	0.000	0.000	0.000	0.000
95	C	99	SER	0	-0.045	-0.021	52.361	0.001	0.001	0.000	0.000	0.000	0.000
96	C	100	GLN	0	0.034	0.008	50.009	0.000	0.000	0.000	0.000	0.000	0.000
97	C	101	LYS	1	0.864	0.937	48.560	-0.023	-0.023	0.000	0.000	0.000	0.000
98	C	102	ASN	0	0.011	0.004	47.598	0.002	0.002	0.000	0.000	0.000	0.000
99	C	103	GLU	-1	-0.969	-0.968	45.935	0.022	0.022	0.000	0.000	0.000	0.000
100	C	104	LEU	0	0.018	0.001	44.111	0.001	0.001	0.000	0.000	0.000	0.000
101	C	105	GLU	-1	-0.877	-0.945	42.990	0.034	0.034	0.000	0.000	0.000	0.000
102	C	106	SER	0	-0.074	-0.033	42.396	0.003	0.003	0.000	0.000	0.000	0.000
103	C	107	THR	0	-0.051	-0.044	39.557	0.001	0.001	0.000	0.000	0.000	0.000
104	C	108	LEU	0	0.022	0.008	38.490	0.003	0.003	0.000	0.000	0.000	0.000
105	C	109	GLN	0	-0.055	-0.034	37.826	0.003	0.003	0.000	0.000	0.000	0.000
106	C	110	LYS	1	0.930	0.961	36.994	-0.024	-0.024	0.000	0.000	0.000	0.000
107	C	111	MET	0	-0.037	-0.015	34.284	0.003	0.003	0.000	0.000	0.000	0.000
108	C	112	GLY	0	0.037	0.022	32.956	0.005	0.005	0.000	0.000	0.000	0.000
109	C	113	GLU	-1	-0.962	-0.979	32.290	0.053	0.053	0.000	0.000	0.000	0.000
110	C	114	ASN	0	-0.030	-0.016	30.056	0.004	0.004	0.000	0.000	0.000	0.000
111	C	115	LEU	0	0.007	0.004	27.411	0.006	0.006	0.000	0.000	0.000	0.000
112	C	116	ARG	1	0.979	1.007	27.452	-0.050	-0.050	0.000	0.000	0.000	0.000
113	C	117	ALA	0	0.057	0.055	26.333	0.009	0.009	0.000	0.000	0.000	0.000
114	C	118	ILE	0	0.010	0.012	22.618	0.009	0.009	0.000	0.000	0.000	0.000
115	C	119	THR	0	-0.036	-0.060	22.440	0.015	0.015	0.000	0.000	0.000	0.000
116	C	120	ASP	-1	-0.910	-0.964	22.713	0.104	0.104	0.000	0.000	0.000	0.000
117	C	121	ILE	0	-0.070	-0.046	19.864	0.012	0.012	0.000	0.000	0.000	0.000
118	C	122	MET	0	-0.012	0.007	18.120	0.027	0.027	0.000	0.000	0.000	0.000
119	C	123	MET	0	0.000	-0.001	17.591	0.043	0.043	0.000	0.000	0.000	0.000
120	C	124	LYS	1	0.915	0.955	17.773	-0.086	-0.086	0.000	0.000	0.000	0.000
121	C	125	LEU	0	0.007	0.010	13.699	0.010	0.010	0.000	0.000	0.000	0.000
122	C	126	SER	0	0.020	0.007	12.707	0.096	0.096	0.000	0.000	0.000	0.000
123	C	127	PRO	0	-0.033	-0.017	13.220	0.065	0.065	0.000	0.000	0.000	0.000
124	C	128	GLN	0	-0.004	0.004	10.411	0.006	0.006	0.000	0.000	0.000	0.000
125	C	129	ALA	0	0.012	-0.004	8.560	0.147	0.147	0.000	0.000	0.000	0.000
126	C	130	GLU	-1	-0.931	-0.970	9.089	0.734	0.734	0.000	0.000	0.000	0.000
127	C	131	GLU	-1	-0.959	-0.980	10.147	0.249	0.249	0.000	0.000	0.000	0.000
128	C	132	LEU	0	-0.090	-0.037	4.665	-0.075	0.001	0.000	-0.007	-0.070	0.000
129	C	133	LEU	0	-0.016	-0.014	5.737	0.275	0.275	0.000	0.000	0.000	0.000
130	C	134	ALA	0	0.005	-0.001	7.806	-0.182	-0.182	0.000	0.000	0.000	0.000
131	C	135	ALA	0	-0.049	-0.010	5.650	-0.162	-0.162	0.000	0.000	0.000	0.000
132	C	136	VAL	0	-0.118	-0.054	4.054	-0.382	-0.254	0.000	-0.014	-0.114	0.000
133	C	137	ALA	-1	-0.956	-0.960	5.737	0.040	0.040	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(C:5:ALA )