FMO DATABASE

FMODB ID: 89K9Y

Calculation Name: 4FX0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FX0

Chain ID: A

ChEMBL ID:

UniProt ID: O53397

Base Structure: X-ray

Registration Date: 2023-09-23

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	122
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-915419.775574
FMO2-HF: Nuclear repulsion	867916.763088
FMO2-HF: Total energy	-47503.012486
FMO2-MP2: Total energy	-47640.119671

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:6:ALA)

Summations of interaction energy for fragment #1(A:6: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.
-8.832	-4.18	1.341	-2.788	-3.205	-0.013

Interaction energy analysis for fragmet #1(A:6:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.009

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	8	ASP	-1	-0.934	-0.963	3.303	-2.666	-0.166	-0.011	-1.203	-1.286	0.005
4	A	9	GLU	-1	-0.921	-0.967	2.593	-7.191	-5.039	1.352	-1.585	-1.919	-0.018
5	A	10	CYM	-1	-0.831	-0.820	5.607	-0.214	-0.214	0.000	0.000	0.000	0.000
6	A	11	ALA	0	0.066	0.015	7.963	0.274	0.274	0.000	0.000	0.000	0.000
7	A	12	CYS	0	-0.038	-0.037	11.256	0.185	0.185	0.000	0.000	0.000	0.000
8	A	13	TYR	0	-0.068	-0.092	8.683	0.270	0.270	0.000	0.000	0.000	0.000
9	A	14	THR	0	0.036	0.024	9.646	0.116	0.116	0.000	0.000	0.000	0.000
10	A	15	THR	0	-0.013	-0.016	12.193	0.082	0.082	0.000	0.000	0.000	0.000
11	A	16	ARG	1	0.954	0.988	12.556	0.073	0.073	0.000	0.000	0.000	0.000
12	A	17	ARG	1	0.897	0.949	13.932	0.101	0.101	0.000	0.000	0.000	0.000
13	A	18	ALA	0	0.029	0.013	16.098	0.031	0.031	0.000	0.000	0.000	0.000
14	A	19	ALA	0	0.029	0.008	17.880	0.024	0.024	0.000	0.000	0.000	0.000
15	A	20	ARG	1	0.943	0.982	19.849	0.003	0.003	0.000	0.000	0.000	0.000
16	A	21	GLN	0	0.012	-0.001	17.835	0.008	0.008	0.000	0.000	0.000	0.000
17	A	22	LEU	0	0.030	0.024	21.542	0.011	0.011	0.000	0.000	0.000	0.000
18	A	23	GLY	0	0.042	0.020	23.938	0.009	0.009	0.000	0.000	0.000	0.000
19	A	24	GLN	0	-0.036	-0.023	23.520	0.006	0.006	0.000	0.000	0.000	0.000
20	A	25	ALA	0	0.008	0.010	26.075	0.006	0.006	0.000	0.000	0.000	0.000
21	A	26	TYR	0	0.008	-0.036	26.836	0.004	0.004	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.810	-0.886	29.645	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	28	ARG	1	0.869	0.927	30.750	0.029	0.029	0.000	0.000	0.000	0.000
24	A	29	ALA	0	0.021	0.009	32.145	0.003	0.003	0.000	0.000	0.000	0.000
25	A	30	LEU	0	0.039	0.022	32.942	0.001	0.001	0.000	0.000	0.000	0.000
26	A	31	ARG	1	0.962	1.003	34.736	0.016	0.016	0.000	0.000	0.000	0.000
27	A	32	PRO	0	0.010	0.015	37.628	0.003	0.003	0.000	0.000	0.000	0.000
28	A	33	SER	0	-0.092	-0.062	38.731	0.001	0.001	0.000	0.000	0.000	0.000
29	A	34	GLY	0	-0.010	0.005	39.998	0.001	0.001	0.000	0.000	0.000	0.000
30	A	35	LEU	0	-0.035	-0.005	37.275	0.002	0.002	0.000	0.000	0.000	0.000
31	A	36	THR	0	0.015	0.005	32.553	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	37	ASN	0	0.027	-0.029	28.659	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	38	THR	0	0.043	0.030	29.639	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	39	GLN	0	0.022	0.005	32.015	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	40	PHE	0	0.008	0.008	33.313	0.000	0.000	0.000	0.000	0.000	0.000
36	A	41	SER	0	0.012	-0.016	31.579	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	42	THR	0	-0.026	-0.023	33.815	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.010	0.003	36.175	0.000	0.000	0.000	0.000	0.000	0.000
39	A	44	ALA	0	0.019	0.003	35.640	0.000	0.000	0.000	0.000	0.000	0.000
40	A	45	VAL	0	0.010	0.012	34.005	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	46	ILE	0	-0.038	-0.024	37.176	0.001	0.001	0.000	0.000	0.000	0.000
42	A	47	SER	0	-0.122	-0.057	40.207	0.001	0.001	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.024	0.005	36.937	0.000	0.000	0.000	0.000	0.000	0.000
44	A	58	THR	0	0.067	0.033	38.134	0.001	0.001	0.000	0.000	0.000	0.000
45	A	59	MET	0	0.011	-0.013	36.952	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	60	SER	0	0.030	0.001	33.054	0.000	0.000	0.000	0.000	0.000	0.000
47	A	61	GLU	-1	-0.893	-0.924	32.835	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	62	LEU	0	0.032	0.013	33.962	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	63	ALA	0	-0.074	-0.053	31.523	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	64	ALA	0	0.060	0.029	29.076	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	65	ARG	1	0.937	0.986	28.994	0.060	0.060	0.000	0.000	0.000	0.000
52	A	66	ILE	0	-0.074	-0.037	30.331	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	67	GLY	0	0.015	0.034	26.870	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	68	VAL	0	-0.077	-0.050	26.421	0.005	0.005	0.000	0.000	0.000	0.000
55	A	69	GLU	-1	-0.861	-0.926	25.798	0.015	0.015	0.000	0.000	0.000	0.000
56	A	70	ARG	1	1.002	0.975	28.882	0.010	0.010	0.000	0.000	0.000	0.000
57	A	71	THR	0	0.029	0.032	30.520	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	72	THR	0	0.025	-0.002	28.886	0.004	0.004	0.000	0.000	0.000	0.000
59	A	73	LEU	0	0.048	0.027	31.911	0.000	0.000	0.000	0.000	0.000	0.000
60	A	74	THR	0	-0.034	-0.034	34.007	0.001	0.001	0.000	0.000	0.000	0.000
61	A	75	ARG	1	0.961	0.998	30.010	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	76	ASN	0	-0.004	-0.014	33.550	0.003	0.003	0.000	0.000	0.000	0.000
63	A	77	LEU	0	0.015	-0.002	36.696	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	78	GLU	-1	-0.855	-0.906	39.380	0.001	0.001	0.000	0.000	0.000	0.000
65	A	79	VAL	0	0.004	0.003	38.298	0.000	0.000	0.000	0.000	0.000	0.000
66	A	80	MET	0	-0.013	0.014	38.602	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	81	ARG	1	0.860	0.918	41.951	0.001	0.001	0.000	0.000	0.000	0.000
68	A	82	ARG	1	0.885	0.954	44.289	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	83	ASP	-1	-0.848	-0.917	44.030	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	84	GLY	0	0.041	0.035	45.903	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	85	LEU	0	-0.033	0.015	41.894	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	86	VAL	0	0.009	-0.016	42.134	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	87	ARG	1	0.876	0.932	45.427	0.018	0.018	0.000	0.000	0.000	0.000
74	A	99	ILE	0	0.021	0.009	41.795	0.001	0.001	0.000	0.000	0.000	0.000
75	A	100	GLU	-1	-0.865	-0.918	45.208	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	101	LEU	0	0.018	0.014	42.098	0.002	0.002	0.000	0.000	0.000	0.000
77	A	102	THR	0	-0.027	-0.039	46.095	0.000	0.000	0.000	0.000	0.000	0.000
78	A	103	ALA	0	0.008	-0.007	48.214	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	104	LYS	1	0.852	0.921	46.348	0.009	0.009	0.000	0.000	0.000	0.000
80	A	105	GLY	0	0.048	0.029	44.763	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	106	ARG	1	0.940	0.963	44.093	0.025	0.025	0.000	0.000	0.000	0.000
82	A	107	ALA	0	0.019	0.024	45.156	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	108	ALA	0	0.000	-0.012	42.762	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	109	LEU	0	-0.006	0.000	38.941	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	110	GLN	0	-0.001	-0.021	41.081	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	111	LYS	1	0.880	0.939	43.096	0.020	0.020	0.000	0.000	0.000	0.000
87	A	112	ALA	0	0.038	0.014	37.858	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	113	VAL	0	-0.014	0.014	38.051	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	114	PRO	0	0.008	0.000	37.855	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	115	LEU	0	-0.014	0.002	37.020	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	116	TRP	0	0.028	0.005	31.242	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	117	ARG	1	0.948	0.970	33.306	0.060	0.060	0.000	0.000	0.000	0.000
93	A	118	GLY	0	0.010	0.006	34.370	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	119	VAL	0	0.044	0.021	29.456	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	120	GLN	0	-0.031	0.019	28.075	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	121	ALA	0	-0.029	-0.006	29.702	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	122	GLU	-1	-0.952	-0.963	29.532	-0.069	-0.069	0.000	0.000	0.000	0.000
98	A	123	VAL	0	0.008	-0.009	24.429	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	124	THR	0	-0.095	-0.054	25.441	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	125	ALA	0	0.042	0.032	26.595	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	126	SER	0	-0.091	-0.052	22.624	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	127	VAL	0	-0.052	-0.029	20.827	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	128	GLY	0	0.005	0.008	23.138	0.013	0.013	0.000	0.000	0.000	0.000
104	A	129	ASP	-1	-0.818	-0.921	24.499	-0.160	-0.160	0.000	0.000	0.000	0.000
105	A	130	TRP	0	0.066	0.017	22.910	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	131	PRO	0	-0.002	-0.004	25.250	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	132	ARG	1	0.924	0.972	19.744	0.288	0.288	0.000	0.000	0.000	0.000
108	A	133	VAL	0	0.022	0.012	19.218	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	134	ARG	1	0.929	0.974	21.199	0.146	0.146	0.000	0.000	0.000	0.000
110	A	135	ARG	1	0.898	0.953	23.125	0.235	0.235	0.000	0.000	0.000	0.000
111	A	136	ASP	-1	-0.819	-0.917	18.694	-0.326	-0.326	0.000	0.000	0.000	0.000
112	A	137	ILE	0	-0.001	0.003	18.397	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	138	ALA	0	-0.046	-0.028	19.942	0.002	0.002	0.000	0.000	0.000	0.000
114	A	139	ASN	0	-0.011	-0.022	21.061	0.005	0.005	0.000	0.000	0.000	0.000
115	A	140	LEU	0	0.023	0.029	14.305	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	141	GLY	0	0.011	0.002	18.434	0.002	0.002	0.000	0.000	0.000	0.000
117	A	142	GLN	0	-0.006	0.001	20.512	0.013	0.013	0.000	0.000	0.000	0.000
118	A	143	ALA	0	-0.028	-0.020	18.332	0.015	0.015	0.000	0.000	0.000	0.000
119	A	144	ALA	0	-0.014	-0.012	18.122	0.009	0.009	0.000	0.000	0.000	0.000
120	A	145	GLU	-1	-0.952	-0.972	19.585	-0.100	-0.100	0.000	0.000	0.000	0.000
121	A	146	ALA	0	-0.074	-0.030	22.608	0.015	0.015	0.000	0.000	0.000	0.000
122	A	147	CYS	0	-0.105	-0.039	19.529	0.021	0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ALA)