FMO DATABASE

FMODB ID: 43NYN

Calculation Name: 4QTJ-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QTJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5AP80

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	157
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1541761.412021
FMO2-HF: Nuclear repulsion	1480548.617263
FMO2-HF: Total energy	-61212.794758
FMO2-MP2: Total energy	-61393.808582

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:MET )

Summations of interaction energy for fragment #1(A:5:MET )

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.
-1.982	-3.245	9.415	-3.2	-4.952	0.015

Interaction energy analysis for fragmet #1(A:5:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.014

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	0.045	0.009	3.777	-0.669	0.618	0.000	-0.518	-0.768	0.001
4	A	8	PRO	0	-0.054	-0.028	5.819	0.104	0.104	0.000	0.000	0.000	0.000
5	A	9	THR	0	0.007	-0.007	9.687	0.102	0.102	0.000	0.000	0.000	0.000
6	A	10	TYR	0	-0.055	-0.068	11.887	0.059	0.059	0.000	0.000	0.000	0.000
7	A	11	ASN	0	-0.013	-0.017	13.636	-0.097	-0.097	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.023	0.023	15.342	0.021	0.021	0.000	0.000	0.000	0.000
9	A	13	TYR	0	-0.012	-0.047	19.117	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	14	ILE	0	0.033	0.013	19.637	0.014	0.014	0.000	0.000	0.000	0.000
11	A	15	HIS	0	0.038	0.075	23.108	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	16	ASN	0	0.016	-0.021	26.836	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	17	THR	0	0.035	0.000	26.602	0.002	0.002	0.000	0.000	0.000	0.000
14	A	18	ARG	1	1.014	1.017	26.733	-0.054	-0.054	0.000	0.000	0.000	0.000
15	A	19	ASP	-1	-0.657	-0.812	23.691	0.051	0.051	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.026	0.007	22.105	0.009	0.009	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.022	-0.021	22.109	0.012	0.012	0.000	0.000	0.000	0.000
18	A	22	ALA	0	0.028	0.025	23.411	0.014	0.014	0.000	0.000	0.000	0.000
19	A	23	VAL	0	0.042	0.028	17.180	0.018	0.018	0.000	0.000	0.000	0.000
20	A	24	ILE	0	-0.035	-0.030	18.999	0.026	0.026	0.000	0.000	0.000	0.000
21	A	25	GLN	0	0.061	0.040	20.031	0.005	0.005	0.000	0.000	0.000	0.000
22	A	26	GLN	0	0.109	0.047	18.291	0.004	0.004	0.000	0.000	0.000	0.000
23	A	27	VAL	0	-0.039	-0.015	14.948	0.034	0.034	0.000	0.000	0.000	0.000
24	A	28	LEU	0	-0.077	-0.047	17.123	0.034	0.034	0.000	0.000	0.000	0.000
25	A	29	ASP	-1	-0.891	-0.931	19.762	0.206	0.206	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.842	0.907	15.870	-0.368	-0.368	0.000	0.000	0.000	0.000
27	A	31	GLN	0	-0.030	0.005	15.863	0.043	0.043	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.055	-0.026	13.907	0.008	0.008	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.873	-0.934	7.201	1.213	1.213	0.000	0.000	0.000	0.000
30	A	34	PRO	0	-0.025	0.009	11.049	-0.137	-0.137	0.000	0.000	0.000	0.000
31	A	35	VAL	0	-0.003	-0.010	7.688	0.056	0.056	0.000	0.000	0.000	0.000
32	A	36	SER	0	-0.008	-0.017	5.887	-0.088	-0.088	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.853	0.900	1.726	-1.162	-4.595	9.373	-2.336	-3.604	0.016
34	A	38	ARG	1	0.846	0.922	7.311	-0.110	-0.110	0.000	0.000	0.000	0.000
35	A	39	PRO	0	0.023	0.011	6.678	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	40	HIS	0	-0.020	-0.017	4.235	-0.158	-0.003	0.000	-0.008	-0.147	0.000
37	A	41	GLU	-1	-0.951	-0.989	8.232	-0.448	-0.448	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.997	0.977	8.145	0.970	0.970	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.742	-0.849	3.528	-2.812	-2.084	0.042	-0.338	-0.433	-0.002
40	A	44	ARG	1	0.939	0.982	7.619	0.433	0.433	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.024	0.010	10.822	0.068	0.068	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.011	-0.004	7.746	0.053	0.053	0.000	0.000	0.000	0.000
43	A	47	LEU	0	-0.012	0.008	6.046	0.126	0.126	0.000	0.000	0.000	0.000
44	A	48	ILE	0	-0.086	-0.032	10.172	0.116	0.116	0.000	0.000	0.000	0.000
45	A	49	VAL	0	0.048	0.031	13.209	0.025	0.025	0.000	0.000	0.000	0.000
46	A	50	SER	0	-0.089	-0.083	15.723	0.022	0.022	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.042	0.018	16.979	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	52	SER	0	-0.026	-0.010	12.379	0.047	0.047	0.000	0.000	0.000	0.000
49	A	53	VAL	0	-0.013	-0.013	13.925	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	54	PHE	0	0.008	0.006	9.095	0.034	0.034	0.000	0.000	0.000	0.000
51	A	55	VAL	0	0.022	0.009	13.060	0.007	0.007	0.000	0.000	0.000	0.000
52	A	56	PHE	0	-0.002	0.008	12.056	0.013	0.013	0.000	0.000	0.000	0.000
53	A	57	ILE	0	0.060	0.030	13.766	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.925	-0.947	15.170	0.094	0.094	0.000	0.000	0.000	0.000
55	A	59	GLN	0	0.026	-0.001	16.607	0.022	0.022	0.000	0.000	0.000	0.000
56	A	60	SER	0	0.028	0.023	14.756	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.013	-0.006	11.229	0.025	0.025	0.000	0.000	0.000	0.000
58	A	62	GLY	0	0.028	0.021	12.089	0.003	0.003	0.000	0.000	0.000	0.000
59	A	63	ILE	0	-0.077	-0.029	9.985	-0.065	-0.065	0.000	0.000	0.000	0.000
60	A	64	LYS	1	1.005	0.993	14.380	-0.055	-0.055	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.935	0.956	17.150	0.015	0.015	0.000	0.000	0.000	0.000
62	A	66	TRP	0	0.051	0.032	9.617	0.028	0.028	0.000	0.000	0.000	0.000
63	A	67	THR	0	-0.028	-0.019	13.918	0.003	0.003	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.742	-0.852	13.271	-0.235	-0.235	0.000	0.000	0.000	0.000
65	A	69	GLY	0	-0.027	-0.008	14.769	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	70	ILE	0	0.031	0.036	16.880	0.010	0.010	0.000	0.000	0.000	0.000
67	A	71	SER	0	-0.072	-0.032	19.622	0.014	0.014	0.000	0.000	0.000	0.000
68	A	72	TRP	0	-0.015	-0.023	19.011	0.014	0.014	0.000	0.000	0.000	0.000
69	A	73	SER	0	0.052	0.032	24.554	0.004	0.004	0.000	0.000	0.000	0.000
70	A	74	PRO	0	-0.014	-0.023	27.086	0.000	0.000	0.000	0.000	0.000	0.000
71	A	75	SER	0	0.019	0.028	27.083	0.001	0.001	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.902	0.947	28.445	0.038	0.038	0.000	0.000	0.000	0.000
73	A	77	ILE	0	0.062	0.031	29.360	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	78	GLN	0	-0.012	-0.012	29.544	0.001	0.001	0.000	0.000	0.000	0.000
75	A	79	GLY	0	0.011	0.011	30.117	0.002	0.002	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.943	0.969	28.939	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	81	PHE	0	-0.015	0.005	23.674	0.003	0.003	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.021	0.002	25.025	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	83	VAL	0	-0.003	-0.011	24.838	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	84	TYR	0	-0.029	-0.023	23.469	0.002	0.002	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.047	0.027	25.017	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.814	-0.919	21.786	-0.170	-0.170	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.029	-0.016	24.689	0.010	0.010	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.851	-0.921	25.580	-0.115	-0.115	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.837	0.900	22.515	0.166	0.166	0.000	0.000	0.000	0.000
86	A	90	LYS	1	0.849	0.927	27.055	0.108	0.108	0.000	0.000	0.000	0.000
87	A	91	NME	0	0.065	0.044	29.386	0.002	0.002	0.000	0.000	0.000	0.000
88	A	202	ACE	0	0.028	0.007	25.385	0.001	0.001	0.000	0.000	0.000	0.000
89	A	203	GLY	0	0.006	-0.004	25.125	0.000	0.000	0.000	0.000	0.000	0.000
90	A	204	LEU	0	-0.067	-0.013	18.044	0.010	0.010	0.000	0.000	0.000	0.000
91	A	205	VAL	0	-0.016	-0.011	22.679	0.008	0.008	0.000	0.000	0.000	0.000
92	A	206	LYS	1	0.906	0.976	18.793	0.096	0.096	0.000	0.000	0.000	0.000
93	A	207	LYS	1	0.828	0.903	21.030	0.021	0.021	0.000	0.000	0.000	0.000
94	A	208	THR	0	-0.030	-0.006	19.811	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	209	ILE	0	0.023	0.009	21.349	0.002	0.002	0.000	0.000	0.000	0.000
96	A	210	THR	0	-0.051	-0.032	21.245	0.001	0.001	0.000	0.000	0.000	0.000
97	A	211	LEU	0	0.013	0.029	22.495	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	212	THR	0	-0.020	-0.023	23.322	0.008	0.008	0.000	0.000	0.000	0.000
99	A	213	THR	0	0.073	0.040	24.629	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	214	THR	0	-0.008	0.003	26.483	0.002	0.002	0.000	0.000	0.000	0.000
101	A	215	THR	0	0.058	0.012	23.846	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	216	LYS	1	0.946	0.984	26.324	-0.085	-0.085	0.000	0.000	0.000	0.000
103	A	217	GLU	-1	-0.825	-0.930	29.159	0.093	0.093	0.000	0.000	0.000	0.000
104	A	218	LEU	0	-0.069	-0.019	23.146	0.001	0.001	0.000	0.000	0.000	0.000
105	A	219	HIS	0	-0.017	-0.010	26.911	0.010	0.010	0.000	0.000	0.000	0.000
106	A	220	MET	0	-0.050	-0.020	22.103	0.010	0.010	0.000	0.000	0.000	0.000
107	A	221	GLU	-1	-0.934	-0.960	26.661	0.163	0.163	0.000	0.000	0.000	0.000
108	A	222	GLY	0	-0.035	-0.015	28.028	0.006	0.006	0.000	0.000	0.000	0.000
109	A	223	LYS	1	0.912	0.956	27.367	-0.143	-0.143	0.000	0.000	0.000	0.000
110	A	224	ALA	0	0.029	0.002	28.681	0.007	0.007	0.000	0.000	0.000	0.000
111	A	225	GLU	-1	-0.926	-0.959	24.198	0.149	0.149	0.000	0.000	0.000	0.000
112	A	226	LYS	1	0.952	0.982	24.832	-0.064	-0.064	0.000	0.000	0.000	0.000
113	A	227	GLN	0	-0.002	-0.008	20.657	0.030	0.030	0.000	0.000	0.000	0.000
114	A	228	THR	0	-0.016	-0.022	20.850	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	229	ILE	0	0.035	0.026	18.085	0.011	0.011	0.000	0.000	0.000	0.000
116	A	230	HIS	1	0.820	0.912	16.644	-0.062	-0.062	0.000	0.000	0.000	0.000
117	A	231	LEU	0	0.045	0.033	16.801	0.011	0.011	0.000	0.000	0.000	0.000
118	A	232	ILE	0	-0.035	-0.035	15.300	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	233	SER	0	-0.009	-0.003	16.494	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	234	TYR	0	0.002	-0.036	14.540	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	235	TYR	0	0.045	0.035	18.950	0.011	0.011	0.000	0.000	0.000	0.000
122	A	236	SER	0	0.046	0.042	21.240	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	237	LYS	1	0.957	0.960	23.787	0.044	0.044	0.000	0.000	0.000	0.000
124	A	238	GLN	0	0.038	0.022	25.823	0.002	0.002	0.000	0.000	0.000	0.000
125	A	239	ASP	-1	-0.831	-0.896	21.702	-0.086	-0.086	0.000	0.000	0.000	0.000
126	A	240	ILE	0	-0.064	-0.021	24.176	0.008	0.008	0.000	0.000	0.000	0.000
127	A	241	ASP	-1	-0.891	-0.953	26.608	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	242	SER	0	-0.073	-0.046	26.229	0.006	0.006	0.000	0.000	0.000	0.000
129	A	243	GLY	0	0.046	0.031	27.390	0.003	0.003	0.000	0.000	0.000	0.000
130	A	244	LYS	1	0.911	0.965	19.740	0.090	0.090	0.000	0.000	0.000	0.000
131	A	245	LEU	0	-0.067	-0.026	19.269	0.004	0.004	0.000	0.000	0.000	0.000
132	A	246	GLN	0	0.040	0.019	21.929	0.008	0.008	0.000	0.000	0.000	0.000
133	A	247	ARG	1	0.804	0.885	22.326	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	248	PRO	0	0.000	0.063	21.111	0.004	0.004	0.000	0.000	0.000	0.000
135	A	249	SER	0	-0.127	-0.093	22.824	0.006	0.006	0.000	0.000	0.000	0.000
136	A	250	GLU	-1	-0.963	-0.987	26.415	0.031	0.031	0.000	0.000	0.000	0.000
137	A	251	SER	0	0.020	0.008	23.378	0.009	0.009	0.000	0.000	0.000	0.000
138	A	252	ASP	-1	-0.752	-0.874	19.370	0.130	0.130	0.000	0.000	0.000	0.000
139	A	253	LEU	0	-0.069	-0.031	19.414	0.012	0.012	0.000	0.000	0.000	0.000
140	A	254	LYS	1	0.940	0.993	23.290	-0.066	-0.066	0.000	0.000	0.000	0.000
141	A	255	HIS	0	-0.048	-0.048	26.475	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	256	VAL	0	0.000	0.033	22.665	0.004	0.004	0.000	0.000	0.000	0.000
143	A	257	GLN	0	0.020	-0.002	26.085	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	258	ILE	0	-0.074	-0.029	26.387	0.005	0.005	0.000	0.000	0.000	0.000
145	A	259	SER	0	0.024	0.006	27.526	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	260	PRO	0	0.027	-0.011	29.428	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	261	ALA	0	0.088	0.038	28.962	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	262	LEU	0	0.056	0.038	24.215	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	263	TRP	0	-0.025	-0.023	28.147	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	264	THR	0	-0.071	-0.044	31.035	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	265	MET	0	0.031	0.027	26.163	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	266	VAL	0	-0.032	-0.024	27.769	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	267	GLN	0	-0.117	-0.057	29.776	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	268	GLU	-1	-0.906	-0.947	30.895	0.060	0.060	0.000	0.000	0.000	0.000
155	A	269	ASN	0	-0.085	-0.030	26.949	0.000	0.000	0.000	0.000	0.000	0.000
156	A	270	SER	0	-0.018	-0.019	31.310	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	1	NME	0	-0.013	0.007	32.989	-0.002	-0.002	0.000	0.000	0.000	0.000

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