FMO DATABASE

FMODB ID: K3RV3

Calculation Name: 4QTK-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QTK

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	149
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1412565.802252
FMO2-HF: Nuclear repulsion	1355215.172903
FMO2-HF: Total energy	-57350.629349
FMO2-MP2: Total energy	-57521.393205

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:ACE )

Summations of interaction energy for fragment #1(A:5: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.
0.598	-0.443	10.556	-5.205	-4.309	-0.035

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.007

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	0.049	0.018	3.455	-0.009	1.496	0.007	-0.785	-0.727	-0.001
4	A	8	PRO	0	-0.051	-0.008	4.515	0.460	0.606	0.000	-0.014	-0.132	0.000
5	A	9	THR	0	-0.004	-0.021	6.664	0.024	0.024	0.000	0.000	0.000	0.000
6	A	10	TYR	0	-0.035	-0.040	8.037	-0.064	-0.064	0.000	0.000	0.000	0.000
7	A	11	ASN	0	-0.027	-0.015	11.577	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.072	0.033	14.128	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	13	TYR	0	-0.023	-0.026	16.879	0.007	0.007	0.000	0.000	0.000	0.000
10	A	14	ILE	0	0.026	0.003	14.991	0.007	0.007	0.000	0.000	0.000	0.000
11	A	15	HIS	0	0.030	0.042	19.273	0.000	0.000	0.000	0.000	0.000	0.000
12	A	16	ASN	0	0.005	-0.016	22.898	0.005	0.005	0.000	0.000	0.000	0.000
13	A	17	THR	0	0.039	-0.008	21.685	0.006	0.006	0.000	0.000	0.000	0.000
14	A	18	ARG	1	1.002	1.012	21.410	-0.077	-0.077	0.000	0.000	0.000	0.000
15	A	19	ASP	-1	-0.697	-0.828	19.902	0.114	0.114	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.016	0.006	17.174	0.016	0.016	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.006	-0.007	16.798	0.033	0.033	0.000	0.000	0.000	0.000
18	A	22	ALA	0	0.044	0.031	18.237	0.019	0.019	0.000	0.000	0.000	0.000
19	A	23	VAL	0	0.028	0.015	12.620	0.012	0.012	0.000	0.000	0.000	0.000
20	A	24	ILE	0	-0.028	-0.025	13.699	0.048	0.048	0.000	0.000	0.000	0.000
21	A	25	GLN	0	0.004	-0.012	14.862	0.021	0.021	0.000	0.000	0.000	0.000
22	A	26	GLN	0	0.077	0.033	14.780	0.010	0.010	0.000	0.000	0.000	0.000
23	A	27	VAL	0	-0.029	-0.001	10.138	0.033	0.033	0.000	0.000	0.000	0.000
24	A	28	LEU	0	-0.076	-0.049	12.696	0.033	0.033	0.000	0.000	0.000	0.000
25	A	29	ASP	-1	-0.850	-0.893	15.383	0.212	0.212	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.910	0.949	12.721	-0.409	-0.409	0.000	0.000	0.000	0.000
27	A	31	GLN	0	-0.052	-0.028	13.755	-0.049	-0.049	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.042	-0.028	11.044	-0.038	-0.038	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.868	-0.941	5.914	0.875	0.875	0.000	0.000	0.000	0.000
30	A	34	PRO	0	-0.026	0.023	6.462	0.094	0.094	0.000	0.000	0.000	0.000
31	A	35	VAL	0	-0.018	-0.004	2.261	1.041	0.452	3.342	-1.708	-1.045	-0.005
32	A	36	SER	0	0.037	-0.017	2.062	-0.222	-2.989	5.485	-1.529	-1.190	-0.025
33	A	37	ARG	1	0.820	0.898	2.219	0.385	0.723	1.704	-1.037	-1.004	-0.003
34	A	38	ARG	1	0.886	0.942	3.637	0.110	0.436	0.018	-0.132	-0.211	-0.001
35	A	39	PRO	0	0.015	0.017	6.091	-0.367	-0.367	0.000	0.000	0.000	0.000
36	A	40	HIS	0	0.006	-0.010	7.129	0.217	0.217	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.877	-0.966	10.206	-0.328	-0.328	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.940	0.971	10.106	0.723	0.723	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.765	-0.882	6.951	-2.138	-2.138	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.922	0.977	10.565	0.288	0.288	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.049	0.034	11.901	0.054	0.054	0.000	0.000	0.000	0.000
42	A	46	VAL	0	0.013	0.003	10.313	0.037	0.037	0.000	0.000	0.000	0.000
43	A	47	LEU	0	-0.050	-0.009	6.119	0.051	0.051	0.000	0.000	0.000	0.000
44	A	48	ILE	0	-0.079	-0.019	9.899	0.111	0.111	0.000	0.000	0.000	0.000
45	A	49	VAL	0	0.046	0.029	12.360	0.013	0.013	0.000	0.000	0.000	0.000
46	A	50	SER	0	-0.059	-0.058	14.457	0.035	0.035	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.028	0.007	15.853	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	52	SER	0	-0.057	-0.035	10.419	0.030	0.030	0.000	0.000	0.000	0.000
49	A	53	VAL	0	-0.009	-0.002	11.084	0.019	0.019	0.000	0.000	0.000	0.000
50	A	54	PHE	0	0.007	-0.013	5.395	0.051	0.051	0.000	0.000	0.000	0.000
51	A	55	VAL	0	0.032	0.019	7.476	-0.118	-0.118	0.000	0.000	0.000	0.000
52	A	56	PHE	0	-0.014	-0.005	6.671	0.375	0.375	0.000	0.000	0.000	0.000
53	A	57	ILE	0	0.072	0.031	8.338	-0.255	-0.255	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.880	-0.907	10.325	0.370	0.370	0.000	0.000	0.000	0.000
55	A	59	GLN	0	0.024	0.005	12.522	0.031	0.031	0.000	0.000	0.000	0.000
56	A	60	SER	0	-0.002	0.011	9.953	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.019	-0.017	6.378	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	62	GLY	0	0.047	0.034	7.737	-0.130	-0.130	0.000	0.000	0.000	0.000
59	A	63	ILE	0	-0.083	-0.037	5.611	-0.177	-0.177	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.954	0.977	10.201	-0.241	-0.241	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.975	0.971	13.339	-0.125	-0.125	0.000	0.000	0.000	0.000
62	A	66	TRP	0	0.038	0.026	5.721	0.030	0.030	0.000	0.000	0.000	0.000
63	A	67	THR	0	-0.041	-0.030	10.991	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.732	-0.825	11.093	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	69	GLY	0	-0.034	-0.014	13.140	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	70	ILE	0	0.043	0.035	16.046	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	71	SER	0	-0.020	-0.008	18.518	0.017	0.017	0.000	0.000	0.000	0.000
68	A	72	TRP	0	-0.037	-0.031	16.245	0.013	0.013	0.000	0.000	0.000	0.000
69	A	73	SER	0	0.008	0.005	21.813	0.001	0.001	0.000	0.000	0.000	0.000
70	A	74	PRO	0	-0.009	-0.019	23.754	0.007	0.007	0.000	0.000	0.000	0.000
71	A	75	SER	0	-0.015	0.010	23.051	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.961	0.975	24.481	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	77	ILE	0	0.034	0.026	24.790	0.008	0.008	0.000	0.000	0.000	0.000
74	A	78	GLN	0	0.008	-0.001	24.830	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	79	GLY	0	0.028	0.020	24.825	0.009	0.009	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.924	0.950	23.364	-0.117	-0.117	0.000	0.000	0.000	0.000
77	A	81	PHE	0	-0.031	-0.005	18.697	0.010	0.010	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.014	-0.003	19.913	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	83	VAL	0	-0.021	-0.016	20.184	0.010	0.010	0.000	0.000	0.000	0.000
80	A	84	TYR	0	-0.017	-0.031	18.922	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.050	0.022	21.471	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.895	-0.950	20.799	-0.045	-0.045	0.000	0.000	0.000	0.000
83	A	87	NME	0	-0.017	0.009	23.144	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	202	ACE	0	0.020	0.002	26.166	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	203	GLY	0	0.013	0.005	24.344	0.002	0.002	0.000	0.000	0.000	0.000
86	A	204	LEU	0	-0.026	-0.003	16.444	0.006	0.006	0.000	0.000	0.000	0.000
87	A	205	VAL	0	-0.008	-0.011	19.807	0.004	0.004	0.000	0.000	0.000	0.000
88	A	206	LYS	1	0.892	0.984	14.702	-0.076	-0.076	0.000	0.000	0.000	0.000
89	A	207	LYS	1	0.866	0.935	16.669	-0.100	-0.100	0.000	0.000	0.000	0.000
90	A	208	THR	0	-0.040	-0.026	15.623	0.029	0.029	0.000	0.000	0.000	0.000
91	A	209	ILE	0	0.025	0.013	16.084	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	210	THR	0	-0.054	-0.034	15.800	0.048	0.048	0.000	0.000	0.000	0.000
93	A	211	LEU	0	0.030	0.042	17.116	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	212	THR	0	-0.024	-0.031	17.573	0.037	0.037	0.000	0.000	0.000	0.000
95	A	213	THR	0	0.071	-0.039	18.509	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	214	THR	0	-0.023	-0.017	20.416	0.002	0.002	0.000	0.000	0.000	0.000
97	A	215	THR	0	-0.013	-0.007	23.355	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	216	LYS	1	0.942	0.952	23.006	-0.118	-0.118	0.000	0.000	0.000	0.000
99	A	217	GLU	-1	-0.860	-0.937	22.868	0.144	0.144	0.000	0.000	0.000	0.000
100	A	218	LEU	0	-0.045	-0.008	20.467	0.006	0.006	0.000	0.000	0.000	0.000
101	A	219	HIS	0	-0.074	0.467	16.703	0.029	0.029	0.000	0.000	0.000	0.000
102	A	220	MET	0	-0.021	0.023	12.789	0.009	0.009	0.000	0.000	0.000	0.000
103	A	221	GLU	-1	-0.776	-0.991	16.044	0.204	0.204	0.000	0.000	0.000	0.000
104	A	222	GLY	0	0.195	-0.298	17.020	0.014	0.014	0.000	0.000	0.000	0.000
105	A	223	LYS	1	0.693	0.832	19.361	-0.172	-0.172	0.000	0.000	0.000	0.000
106	A	224	ALA	0	-0.126	-0.073	21.992	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	225	GLU	-1	-0.884	-0.929	18.781	0.237	0.237	0.000	0.000	0.000	0.000
108	A	226	LYS	1	0.960	0.982	20.104	-0.159	-0.159	0.000	0.000	0.000	0.000
109	A	227	GLN	0	0.014	0.003	15.297	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	228	THR	0	0.003	-0.001	15.801	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	229	ILE	0	0.017	0.019	11.442	0.068	0.068	0.000	0.000	0.000	0.000
112	A	230	HIS	1	0.771	0.862	11.500	-0.456	-0.456	0.000	0.000	0.000	0.000
113	A	231	LEU	0	0.044	0.029	11.188	0.101	0.101	0.000	0.000	0.000	0.000
114	A	232	ILE	0	-0.043	-0.034	10.355	-0.070	-0.070	0.000	0.000	0.000	0.000
115	A	233	SER	0	-0.019	-0.004	11.546	0.015	0.015	0.000	0.000	0.000	0.000
116	A	234	TYR	0	0.017	-0.045	10.973	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	235	TYR	0	0.004	0.006	15.677	0.004	0.004	0.000	0.000	0.000	0.000
118	A	236	SER	0	0.028	0.020	18.889	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	237	LYS	1	0.936	0.954	22.222	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	238	GLN	0	0.069	0.034	25.021	0.002	0.002	0.000	0.000	0.000	0.000
121	A	239	ASP	-1	-0.808	-0.892	21.491	-0.028	-0.028	0.000	0.000	0.000	0.000
122	A	240	ILE	0	-0.059	-0.015	21.669	0.005	0.005	0.000	0.000	0.000	0.000
123	A	241	ASP	-1	-0.872	-0.946	25.056	0.011	0.011	0.000	0.000	0.000	0.000
124	A	242	SER	0	-0.079	-0.040	26.117	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	243	GLY	0	0.049	0.032	26.736	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	244	LYS	1	0.877	0.956	19.994	0.046	0.046	0.000	0.000	0.000	0.000
127	A	245	LEU	0	-0.064	-0.019	18.140	0.003	0.003	0.000	0.000	0.000	0.000
128	A	246	GLN	0	0.052	0.023	21.104	0.004	0.004	0.000	0.000	0.000	0.000
129	A	247	ARG	1	0.838	0.900	20.638	-0.072	-0.072	0.000	0.000	0.000	0.000
130	A	248	PRO	0	0.091	0.056	18.227	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	249	SER	0	-0.144	-0.089	20.302	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	250	GLU	-1	-0.960	-0.989	23.483	0.051	0.051	0.000	0.000	0.000	0.000
133	A	251	SER	0	-0.029	-0.008	21.686	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	252	ASP	-1	-0.783	-0.879	18.644	0.093	0.093	0.000	0.000	0.000	0.000
135	A	253	LEU	0	-0.048	-0.041	16.324	0.006	0.006	0.000	0.000	0.000	0.000
136	A	254	LYS	1	0.920	0.981	20.811	-0.057	-0.057	0.000	0.000	0.000	0.000
137	A	255	HIS	0	-0.040	-0.027	21.272	0.006	0.006	0.000	0.000	0.000	0.000
138	A	256	VAL	0	-0.012	0.016	19.589	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	257	GLN	0	-0.027	-0.012	22.862	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	258	ILE	0	-0.050	-0.022	21.631	0.011	0.011	0.000	0.000	0.000	0.000
141	A	259	SER	0	0.055	0.034	22.784	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	260	PRO	0	0.034	-0.003	24.563	0.002	0.002	0.000	0.000	0.000	0.000
143	A	261	ALA	0	0.039	0.034	24.114	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	262	LEU	0	0.045	0.001	19.106	0.000	0.000	0.000	0.000	0.000	0.000
145	A	263	TRP	0	-0.019	-0.004	22.972	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	264	THR	0	-0.015	-0.017	25.941	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	265	MET	0	-0.142	0.030	22.162	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	266	VAL	0	0.029	0.015	23.597	0.009	0.009	0.000	0.000	0.000	0.000
149	A	267	NME	0	-0.043	-0.020	23.054	0.009	0.009	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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