FMO DATABASE

FMODB ID: 1JZQZ

Calculation Name: 4UQF-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UQF

Chain ID: A

ChEMBL ID:

UniProt ID: Q8Y5X1

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	187
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1904804.084073
FMO2-HF: Nuclear repulsion	1830018.007778
FMO2-HF: Total energy	-74786.076295
FMO2-MP2: Total energy	-74999.657573

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:2:ACE )

Summations of interaction energy for fragment #1(A:2: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.
-0.252	1.032	0.144	-0.533	-0.895	0

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.006

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].
3	A	4	ILE	0	-0.001	0.018	3.847	1.173	1.920	-0.005	-0.334	-0.408
4	A	5	ASP	-1	-0.864	-0.936	6.658	-0.460	-0.460	0.000	0.000	0.000
5	A	6	LYS	1	0.890	0.922	9.685	1.045	1.045	0.000	0.000	0.000
6	A	7	GLN	0	0.046	0.030	12.141	0.069	0.069	0.000	0.000	0.000
7	A	8	LYS	1	1.006	1.014	13.132	0.186	0.186	0.000	0.000	0.000
8	A	9	ILE	0	-0.031	-0.012	11.096	0.041	0.041	0.000	0.000	0.000
9	A	10	ALA	0	-0.007	-0.013	15.240	0.033	0.033	0.000	0.000	0.000
10	A	11	ASP	-1	-0.876	-0.938	17.807	-0.149	-0.149	0.000	0.000	0.000
11	A	12	ALA	0	-0.017	-0.015	18.207	0.021	0.021	0.000	0.000	0.000
12	A	13	VAL	0	-0.034	-0.017	18.433	0.015	0.015	0.000	0.000	0.000
13	A	14	LYS	1	0.989	0.993	20.982	0.112	0.112	0.000	0.000	0.000
14	A	15	VAL	0	0.033	0.022	23.239	0.010	0.010	0.000	0.000	0.000
15	A	16	ILE	0	-0.042	-0.016	21.373	0.010	0.010	0.000	0.000	0.000
16	A	17	LEU	0	-0.022	-0.023	24.561	0.006	0.006	0.000	0.000	0.000
17	A	18	GLU	-1	-0.903	-0.957	27.115	-0.064	-0.064	0.000	0.000	0.000
18	A	19	ALA	0	-0.043	-0.015	28.240	0.006	0.006	0.000	0.000	0.000
19	A	20	VAL	0	-0.099	-0.044	28.379	0.005	0.005	0.000	0.000	0.000
20	A	21	GLY	0	-0.015	0.002	31.029	0.003	0.003	0.000	0.000	0.000
21	A	22	GLU	-1	-0.829	-0.901	29.770	-0.052	-0.052	0.000	0.000	0.000
22	A	23	ASN	0	0.025	-0.003	32.097	-0.004	-0.004	0.000	0.000	0.000
23	A	24	PRO	0	-0.021	-0.025	27.348	-0.003	-0.003	0.000	0.000	0.000
24	A	25	ASP	-1	-0.898	-0.942	28.297	-0.089	-0.089	0.000	0.000	0.000
25	A	26	ARG	1	0.780	0.894	30.759	0.060	0.060	0.000	0.000	0.000
26	A	27	GLU	-1	-0.864	-0.945	30.317	-0.081	-0.081	0.000	0.000	0.000
27	A	28	GLY	0	-0.066	-0.032	29.481	-0.006	-0.006	0.000	0.000	0.000
28	A	29	LEU	0	-0.103	-0.062	26.703	-0.004	-0.004	0.000	0.000	0.000
29	A	30	ILE	0	0.070	0.062	25.573	-0.010	-0.010	0.000	0.000	0.000
30	A	31	ASP	-1	-0.877	-0.943	22.677	-0.159	-0.159	0.000	0.000	0.000
31	A	32	THR	0	-0.103	-0.056	21.491	-0.017	-0.017	0.000	0.000	0.000
32	A	33	PRO	0	0.037	0.032	20.226	-0.011	-0.011	0.000	0.000	0.000
33	A	34	MET	0	0.042	0.014	16.034	-0.039	-0.039	0.000	0.000	0.000
34	A	35	ARG	1	0.882	0.938	16.425	0.095	0.095	0.000	0.000	0.000
35	A	36	VAL	0	0.029	0.018	17.063	-0.008	-0.008	0.000	0.000	0.000
36	A	37	ALA	0	0.001	0.006	13.352	-0.005	-0.005	0.000	0.000	0.000
37	A	38	ARG	1	0.949	0.962	12.452	0.249	0.249	0.000	0.000	0.000
38	A	39	MET	0	0.030	0.033	12.743	-0.006	-0.006	0.000	0.000	0.000
39	A	40	TYR	0	-0.007	-0.018	12.172	0.023	0.023	0.000	0.000	0.000
40	A	41	GLU	-1	-0.912	-0.959	7.345	-1.096	-1.096	0.000	0.000	0.000
41	A	42	GLU	-1	-0.954	-0.965	8.725	-0.146	-0.146	0.000	0.000	0.000
42	A	43	VAL	0	-0.033	-0.035	11.224	0.073	0.073	0.000	0.000	0.000
43	A	44	PHE	0	-0.016	-0.019	10.069	0.061	0.061	0.000	0.000	0.000
44	A	45	ALA	0	0.048	0.024	6.958	0.116	0.116	0.000	0.000	0.000
45	A	46	GLY	0	0.032	0.008	6.802	0.263	0.263	0.000	0.000	0.000
46	A	47	LEU	0	-0.096	-0.041	7.508	0.094	0.094	0.000	0.000	0.000
47	A	48	LYS	1	0.876	0.936	3.007	-1.714	-1.268	0.149	-0.194	-0.401
48	A	49	LYS	1	0.941	0.980	5.328	0.004	0.095	0.000	-0.005	-0.086
49	A	50	ASP	-1	-0.800	-0.873	8.122	0.343	0.343	0.000	0.000	0.000
50	A	51	PRO	0	-0.007	-0.013	11.531	-0.047	-0.047	0.000	0.000	0.000
51	A	52	SER	0	-0.036	-0.043	13.913	-0.061	-0.061	0.000	0.000	0.000
52	A	53	VAL	0	0.056	0.027	12.442	-0.032	-0.032	0.000	0.000	0.000
53	A	54	HIS	0	-0.079	-0.053	13.557	-0.053	-0.053	0.000	0.000	0.000
54	A	55	PHE	0	-0.045	-0.043	17.295	-0.031	-0.031	0.000	0.000	0.000
55	A	56	ASP	-1	-0.839	-0.883	17.449	0.213	0.213	0.000	0.000	0.000
56	A	57	THR	0	-0.068	-0.049	19.519	-0.007	-0.007	0.000	0.000	0.000
57	A	58	ILE	0	-0.032	0.004	21.887	0.000	0.000	0.000	0.000	0.000
58	A	59	PHE	0	-0.049	-0.032	24.167	0.000	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.947	-0.981	27.411	0.045	0.045	0.000	0.000	0.000
60	A	61	GLU	-1	-0.959	-0.971	30.137	0.033	0.033	0.000	0.000	0.000
61	A	62	GLN	0	-0.059	-0.031	33.795	0.000	0.000	0.000	0.000	0.000
62	A	63	HIS	0	0.053	0.028	35.152	-0.004	-0.004	0.000	0.000	0.000
63	A	64	GLU	-1	-0.944	-0.988	36.096	0.042	0.042	0.000	0.000	0.000
64	A	65	GLU	-1	-0.950	-0.959	38.181	0.031	0.031	0.000	0.000	0.000
65	A	66	LEU	0	-0.048	-0.032	35.869	0.003	0.003	0.000	0.000	0.000
66	A	67	VAL	0	0.009	0.017	31.415	-0.003	-0.003	0.000	0.000	0.000
67	A	68	LEU	0	-0.026	-0.025	31.804	0.004	0.004	0.000	0.000	0.000
68	A	69	VAL	0	-0.029	-0.004	27.175	-0.004	-0.004	0.000	0.000	0.000
69	A	70	LYS	1	0.835	0.918	29.400	-0.019	-0.019	0.000	0.000	0.000
70	A	71	ASP	-1	-0.880	-0.953	29.632	0.020	0.020	0.000	0.000	0.000
71	A	72	ILE	0	0.005	0.014	23.316	-0.004	-0.004	0.000	0.000	0.000
72	A	73	ARG	1	0.925	0.956	24.289	-0.001	-0.001	0.000	0.000	0.000
73	A	74	PHE	0	0.037	0.033	20.583	0.004	0.004	0.000	0.000	0.000
74	A	75	SER	0	-0.034	-0.031	19.685	-0.013	-0.013	0.000	0.000	0.000
75	A	76	SER	0	-0.001	-0.017	17.191	0.012	0.012	0.000	0.000	0.000
76	A	77	MET	0	0.001	0.010	16.428	-0.020	-0.020	0.000	0.000	0.000
77	A	150	CYS	0	-0.106	-0.010	18.863	0.014	0.014	0.000	0.000	0.000
78	A	79	GLU	-1	-0.754	-0.890	18.890	0.118	0.118	0.000	0.000	0.000
79	A	80	HIS	0	-0.028	-0.016	19.973	-0.006	-0.006	0.000	0.000	0.000
80	A	81	HIS	0	-0.020	-0.046	22.784	-0.007	-0.007	0.000	0.000	0.000
81	A	82	LEU	0	0.001	0.014	17.117	-0.009	-0.009	0.000	0.000	0.000
82	A	83	VAL	0	0.011	0.003	20.207	-0.015	-0.015	0.000	0.000	0.000
83	A	84	PRO	0	0.043	0.004	20.860	0.011	0.011	0.000	0.000	0.000
84	A	85	PHE	0	-0.042	-0.006	20.954	0.000	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.018	-0.005	22.383	0.003	0.003	0.000	0.000	0.000
86	A	87	GLY	0	0.019	0.013	24.483	-0.002	-0.002	0.000	0.000	0.000
87	A	88	VAL	0	-0.039	-0.005	25.808	-0.001	-0.001	0.000	0.000	0.000
88	A	89	ALA	0	-0.003	-0.003	24.533	0.004	0.004	0.000	0.000	0.000
89	A	90	HIS	0	0.045	0.017	26.571	-0.003	-0.003	0.000	0.000	0.000
90	A	91	VAL	0	-0.017	-0.006	25.159	0.005	0.005	0.000	0.000	0.000
91	A	92	ALA	0	0.036	0.015	28.584	-0.004	-0.004	0.000	0.000	0.000
92	A	93	TYR	0	-0.025	-0.031	28.960	0.007	0.007	0.000	0.000	0.000
93	A	94	LEU	0	0.088	0.054	32.152	-0.004	-0.004	0.000	0.000	0.000
94	A	95	PRO	0	0.020	0.030	32.623	0.005	0.005	0.000	0.000	0.000
95	A	96	GLN	0	-0.016	-0.017	33.152	-0.005	-0.005	0.000	0.000	0.000
96	A	97	ASN	0	-0.076	-0.059	33.726	0.007	0.007	0.000	0.000	0.000
97	A	98	GLY	0	0.057	0.042	34.880	0.001	0.001	0.000	0.000	0.000
98	A	99	ARG	1	0.853	0.927	29.062	-0.078	-0.078	0.000	0.000	0.000
99	A	100	VAL	0	0.063	0.030	29.834	0.002	0.002	0.000	0.000	0.000
100	A	101	ALA	0	0.005	0.003	25.087	0.003	0.003	0.000	0.000	0.000
101	A	102	GLY	0	0.087	0.036	25.111	-0.007	-0.007	0.000	0.000	0.000
102	A	103	LEU	0	0.022	0.000	24.385	0.007	0.007	0.000	0.000	0.000
103	A	104	SER	0	-0.017	-0.026	21.959	0.007	0.007	0.000	0.000	0.000
104	A	105	LYS	1	0.956	0.992	19.846	-0.068	-0.068	0.000	0.000	0.000
105	A	106	LEU	0	0.062	0.029	19.850	0.015	0.015	0.000	0.000	0.000
106	A	107	ALA	0	-0.010	-0.007	20.924	0.008	0.008	0.000	0.000	0.000
107	A	108	ARG	1	0.969	0.992	15.688	-0.054	-0.054	0.000	0.000	0.000
108	A	109	VAL	0	0.025	0.030	16.017	0.022	0.022	0.000	0.000	0.000
109	A	110	VAL	0	-0.008	-0.003	17.130	0.015	0.015	0.000	0.000	0.000
110	A	111	ASP	-1	-0.905	-0.955	15.454	0.059	0.059	0.000	0.000	0.000
111	A	112	ASP	-1	-0.889	-0.939	12.416	0.255	0.255	0.000	0.000	0.000
112	A	113	VAL	0	-0.058	-0.028	13.020	0.037	0.037	0.000	0.000	0.000
113	A	114	SER	0	0.007	0.006	15.533	-0.002	-0.002	0.000	0.000	0.000
114	A	115	ARG	1	0.888	0.996	11.372	-0.039	-0.039	0.000	0.000	0.000
115	A	116	ARG	1	0.924	0.944	11.089	-0.365	-0.365	0.000	0.000	0.000
116	A	117	PRO	0	-0.009	0.014	12.918	-0.021	-0.021	0.000	0.000	0.000
117	A	118	GLN	0	0.012	-0.013	16.030	0.017	0.017	0.000	0.000	0.000
118	A	119	LEU	0	0.007	0.016	18.777	-0.019	-0.019	0.000	0.000	0.000
119	A	120	GLN	0	0.045	0.006	21.952	0.006	0.006	0.000	0.000	0.000
120	A	121	GLU	-1	-0.840	-0.931	24.016	0.076	0.076	0.000	0.000	0.000
121	A	122	ARG	1	0.817	0.898	18.686	-0.146	-0.146	0.000	0.000	0.000
122	A	123	ILE	0	0.012	0.021	18.917	0.014	0.014	0.000	0.000	0.000
123	A	124	THR	0	0.017	0.018	21.062	0.000	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.032	-0.027	24.498	0.004	0.004	0.000	0.000	0.000
125	A	126	THR	0	0.001	0.002	17.888	0.008	0.008	0.000	0.000	0.000
126	A	127	VAL	0	0.020	0.014	20.382	0.008	0.008	0.000	0.000	0.000
127	A	128	ALA	0	0.000	-0.008	21.925	-0.003	-0.003	0.000	0.000	0.000
128	A	129	GLU	-1	-0.792	-0.873	22.496	0.117	0.117	0.000	0.000	0.000
129	A	130	ILE	0	0.032	0.020	17.551	-0.001	-0.001	0.000	0.000	0.000
130	A	131	MET	0	-0.024	-0.004	21.675	-0.005	-0.005	0.000	0.000	0.000
131	A	132	MET	0	-0.031	-0.015	24.559	-0.009	-0.009	0.000	0.000	0.000
132	A	133	GLU	-1	-0.951	-0.977	21.441	0.181	0.181	0.000	0.000	0.000
133	A	134	LYS	1	0.772	0.856	19.537	-0.207	-0.207	0.000	0.000	0.000
134	A	135	LEU	0	0.008	0.005	23.848	-0.006	-0.006	0.000	0.000	0.000
135	A	136	LYS	1	0.949	1.003	26.901	-0.095	-0.095	0.000	0.000	0.000
136	A	137	PRO	0	0.004	0.032	28.557	-0.008	-0.008	0.000	0.000	0.000
137	A	138	LEU	0	0.028	0.005	31.692	0.002	0.002	0.000	0.000	0.000
138	A	139	GLY	0	-0.004	-0.013	32.916	-0.001	-0.001	0.000	0.000	0.000
139	A	140	VAL	0	-0.012	-0.002	27.558	0.000	0.000	0.000	0.000	0.000
140	A	141	MET	0	-0.024	-0.006	30.970	-0.001	-0.001	0.000	0.000	0.000
141	A	142	VAL	0	0.013	0.016	25.406	-0.001	-0.001	0.000	0.000	0.000
142	A	143	ILE	0	0.002	-0.006	28.748	-0.001	-0.001	0.000	0.000	0.000
143	A	144	MET	0	-0.041	-0.007	22.432	0.003	0.003	0.000	0.000	0.000
144	A	145	GLU	-1	-0.871	-0.931	27.946	0.025	0.025	0.000	0.000	0.000
145	A	146	ALA	0	-0.033	-0.023	26.268	-0.002	-0.002	0.000	0.000	0.000
146	A	147	GLU	-1	-0.845	-0.915	27.990	0.006	0.006	0.000	0.000	0.000
147	A	148	HIS	0	-0.020	-0.029	25.312	-0.002	-0.002	0.000	0.000	0.000
148	A	149	MET	0	0.057	0.024	25.759	-0.004	-0.004	0.000	0.000	0.000
149	A	151	MET	0	-0.015	-0.015	27.523	0.000	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.015	0.012	30.566	0.000	0.000	0.000	0.000	0.000
151	A	153	ILE	0	0.028	0.015	27.642	-0.002	-0.002	0.000	0.000	0.000
152	A	154	ARG	1	0.922	0.967	29.330	-0.015	-0.015	0.000	0.000	0.000
153	A	155	GLY	0	0.008	0.000	32.636	0.000	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.045	-0.021	33.470	0.000	0.000	0.000	0.000	0.000
155	A	157	ASN	0	-0.020	0.003	35.240	0.000	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.940	0.965	35.143	-0.010	-0.010	0.000	0.000	0.000
157	A	159	PRO	0	0.048	0.028	34.498	0.002	0.002	0.000	0.000	0.000
158	A	160	GLY	0	0.006	0.005	34.464	0.000	0.000	0.000	0.000	0.000
159	A	161	THR	0	-0.055	-0.024	33.550	0.002	0.002	0.000	0.000	0.000
160	A	162	LYS	1	0.914	0.960	32.116	-0.017	-0.017	0.000	0.000	0.000
161	A	163	THR	0	0.001	0.003	29.326	0.001	0.001	0.000	0.000	0.000
162	A	164	ILE	0	0.007	0.003	30.297	0.001	0.001	0.000	0.000	0.000
163	A	165	THR	0	-0.024	-0.018	27.074	-0.001	-0.001	0.000	0.000	0.000
164	A	166	SER	0	-0.017	-0.024	30.063	-0.001	-0.001	0.000	0.000	0.000
165	A	167	ALA	0	0.005	0.013	28.025	0.003	0.003	0.000	0.000	0.000
166	A	168	VAL	0	-0.004	0.008	29.996	-0.001	-0.001	0.000	0.000	0.000
167	A	169	ARG	1	0.762	0.835	27.171	-0.098	-0.098	0.000	0.000	0.000
168	A	170	GLY	0	0.025	0.013	32.133	-0.002	-0.002	0.000	0.000	0.000
169	A	171	ALA	0	0.093	0.024	34.622	-0.002	-0.002	0.000	0.000	0.000
170	A	172	PHE	0	0.031	0.023	34.071	-0.003	-0.003	0.000	0.000	0.000
171	A	173	LYS	1	0.871	0.938	32.819	-0.075	-0.075	0.000	0.000	0.000
172	A	174	ASN	0	-0.044	-0.033	37.108	0.000	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.803	-0.881	40.110	0.036	0.036	0.000	0.000	0.000
174	A	176	ASP	-1	-0.913	-0.982	40.867	0.034	0.034	0.000	0.000	0.000
175	A	177	LYS	1	0.940	0.972	42.541	-0.031	-0.031	0.000	0.000	0.000
176	A	178	LEU	0	0.083	0.060	38.218	0.000	0.000	0.000	0.000	0.000
177	A	179	ARG	1	0.852	0.907	37.157	-0.044	-0.044	0.000	0.000	0.000
178	A	180	SER	0	-0.016	-0.010	38.955	-0.001	-0.001	0.000	0.000	0.000
179	A	181	GLU	-1	-0.922	-0.954	41.198	0.030	0.030	0.000	0.000	0.000
180	A	182	VAL	0	-0.011	-0.002	34.591	-0.001	-0.001	0.000	0.000	0.000
181	A	183	LEU	0	-0.022	-0.018	36.378	-0.001	-0.001	0.000	0.000	0.000
182	A	184	ALA	0	-0.033	-0.004	38.579	-0.002	-0.002	0.000	0.000	0.000
183	A	185	LEU	0	-0.023	-0.020	38.084	-0.002	-0.002	0.000	0.000	0.000
184	A	186	ILE	0	0.000	-0.011	33.429	-0.001	-0.001	0.000	0.000	0.000
185	A	187	LYS	1	0.952	0.994	36.600	-0.019	-0.019	0.000	0.000	0.000
186	A	188	HIS	0	-0.044	-0.037	38.911	-0.002	-0.002	0.000	0.000	0.000
187	A	189	NME	0	0.030	0.037	36.842	-0.002	-0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )