FMO DATABASE

FMODB ID: 221NR

Calculation Name: 4QTK-A-Xray372

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: 2023-06-20

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	OptH
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	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1396554.04386
FMO2-HF: Nuclear repulsion	1339545.265989
FMO2-HF: Total energy	-57008.777871
FMO2-MP2: Total energy	-57178.453911

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:ILE)

Summations of interaction energy for fragment #1(A:6:ILE)

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.
-6.674	-0.345	3.393	-3.663	-6.059	-0.018

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.025

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	PRO	0	-0.065	-0.015	3.819	0.288	2.395	-0.030	-1.070	-1.007	-0.001
4	A	9	THR	0	-0.003	-0.021	6.495	0.056	0.056	0.000	0.000	0.000	0.000
5	A	10	TYR	0	-0.034	-0.039	8.494	-0.054	-0.054	0.000	0.000	0.000	0.000
6	A	11	ASN	0	-0.027	-0.016	11.448	-0.048	-0.048	0.000	0.000	0.000	0.000
7	A	12	GLY	0	0.071	0.033	13.742	0.020	0.020	0.000	0.000	0.000	0.000
8	A	13	TYR	0	-0.028	-0.027	16.676	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	14	ILE	0	0.030	0.005	15.500	0.018	0.018	0.000	0.000	0.000	0.000
10	A	15	HIS	0	0.032	0.042	19.594	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	16	ASN	0	0.004	-0.016	23.278	0.004	0.004	0.000	0.000	0.000	0.000
12	A	17	THR	0	0.038	-0.008	22.430	0.002	0.002	0.000	0.000	0.000	0.000
13	A	18	ARG	1	1.001	1.011	22.445	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	19	ASP	-1	-0.699	-0.829	20.452	0.030	0.030	0.000	0.000	0.000	0.000
15	A	20	ALA	0	0.022	0.008	18.058	0.012	0.012	0.000	0.000	0.000	0.000
16	A	21	LEU	0	-0.005	-0.007	17.897	0.025	0.025	0.000	0.000	0.000	0.000
17	A	22	ALA	0	0.036	0.028	19.519	0.020	0.020	0.000	0.000	0.000	0.000
18	A	23	VAL	0	0.027	0.016	13.556	0.017	0.017	0.000	0.000	0.000	0.000
19	A	24	ILE	0	-0.026	-0.024	15.021	0.047	0.047	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.002	-0.013	16.345	0.019	0.019	0.000	0.000	0.000	0.000
21	A	26	GLN	0	0.078	0.034	15.832	0.014	0.014	0.000	0.000	0.000	0.000
22	A	27	VAL	0	-0.026	-0.001	11.548	0.041	0.041	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.077	-0.049	14.184	0.035	0.035	0.000	0.000	0.000	0.000
24	A	29	ASP	-1	-0.853	-0.894	17.122	0.191	0.191	0.000	0.000	0.000	0.000
25	A	30	LYS	1	0.911	0.949	14.431	-0.424	-0.424	0.000	0.000	0.000	0.000
26	A	31	GLN	0	-0.051	-0.028	15.174	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	32	LEU	0	-0.041	-0.028	11.868	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	33	GLU	-1	-0.870	-0.941	7.037	1.297	1.297	0.000	0.000	0.000	0.000
29	A	34	PRO	0	-0.030	0.020	7.623	0.095	0.095	0.000	0.000	0.000	0.000
30	A	35	VAL	0	-0.001	0.004	3.354	0.022	0.348	0.013	-0.093	-0.246	0.000
31	A	36	SER	0	0.002	-0.016	4.392	-0.710	-0.583	-0.001	-0.010	-0.115	0.000
32	A	37	ARG	1	0.829	0.895	2.220	-4.052	-2.831	1.741	-0.800	-2.162	0.003
33	A	38	ARG	1	0.895	0.946	4.887	-0.322	-0.253	-0.001	-0.001	-0.068	0.000
34	A	39	PRO	0	0.006	0.014	4.940	0.181	0.181	0.000	0.000	0.000	0.000
35	A	40	HIS	0	0.006	-0.010	5.965	0.063	0.063	0.000	0.000	0.000	0.000
36	A	41	GLU	-1	-0.876	-0.966	8.080	-0.328	-0.328	0.000	0.000	0.000	0.000
37	A	42	ARG	1	0.940	0.971	5.597	0.013	0.013	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.762	-0.879	2.640	-3.484	-1.325	1.655	-1.604	-2.210	-0.020
39	A	44	ARG	1	0.921	0.977	6.633	0.118	0.118	0.000	0.000	0.000	0.000
40	A	45	GLY	0	0.052	0.034	9.229	0.035	0.035	0.000	0.000	0.000	0.000
41	A	46	VAL	0	0.013	0.003	6.031	0.058	0.058	0.000	0.000	0.000	0.000
42	A	47	LEU	0	-0.051	-0.008	3.381	-0.124	0.196	0.016	-0.085	-0.251	0.000
43	A	48	ILE	0	-0.083	-0.021	7.874	0.223	0.223	0.000	0.000	0.000	0.000
44	A	49	VAL	0	0.048	0.030	10.985	0.078	0.078	0.000	0.000	0.000	0.000
45	A	50	SER	0	-0.055	-0.055	13.510	0.032	0.032	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.028	0.007	15.200	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	52	SER	0	-0.059	-0.036	9.723	0.051	0.051	0.000	0.000	0.000	0.000
48	A	53	VAL	0	-0.009	-0.002	10.847	0.028	0.028	0.000	0.000	0.000	0.000
49	A	54	PHE	0	0.008	-0.012	5.150	0.098	0.098	0.000	0.000	0.000	0.000
50	A	55	VAL	0	0.032	0.018	8.580	-0.092	-0.092	0.000	0.000	0.000	0.000
51	A	56	PHE	0	-0.012	-0.004	8.363	0.173	0.173	0.000	0.000	0.000	0.000
52	A	57	ILE	0	0.070	0.031	10.152	-0.099	-0.099	0.000	0.000	0.000	0.000
53	A	58	GLU	-1	-0.880	-0.908	12.717	0.187	0.187	0.000	0.000	0.000	0.000
54	A	59	GLN	0	0.019	0.002	14.802	0.022	0.022	0.000	0.000	0.000	0.000
55	A	60	SER	0	0.002	0.013	12.348	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.016	-0.015	8.880	0.010	0.010	0.000	0.000	0.000	0.000
57	A	62	GLY	0	0.043	0.032	10.447	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.081	-0.037	7.625	-0.074	-0.074	0.000	0.000	0.000	0.000
59	A	64	LYS	1	0.951	0.976	12.232	-0.164	-0.164	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.979	0.972	14.742	-0.059	-0.059	0.000	0.000	0.000	0.000
61	A	66	TRP	0	0.033	0.024	5.817	0.083	0.083	0.000	0.000	0.000	0.000
62	A	67	THR	0	-0.042	-0.031	11.181	0.012	0.012	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.730	-0.825	10.785	-0.234	-0.234	0.000	0.000	0.000	0.000
64	A	69	GLY	0	-0.032	-0.013	12.518	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	70	ILE	0	0.042	0.035	14.685	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	71	SER	0	-0.022	-0.009	17.578	0.025	0.025	0.000	0.000	0.000	0.000
67	A	72	TRP	0	-0.038	-0.030	15.713	0.009	0.009	0.000	0.000	0.000	0.000
68	A	73	SER	0	0.003	0.004	21.492	0.008	0.008	0.000	0.000	0.000	0.000
69	A	74	PRO	0	-0.009	-0.019	23.742	0.003	0.003	0.000	0.000	0.000	0.000
70	A	75	SER	0	-0.014	0.010	23.483	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	76	ARG	1	0.961	0.975	24.808	0.023	0.023	0.000	0.000	0.000	0.000
72	A	77	ILE	0	0.035	0.026	25.265	0.000	0.000	0.000	0.000	0.000	0.000
73	A	78	GLN	0	0.006	-0.001	25.292	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	79	GLY	0	0.030	0.021	25.500	0.003	0.003	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.934	0.951	24.415	-0.047	-0.047	0.000	0.000	0.000	0.000
76	A	81	PHE	0	-0.029	-0.004	19.518	0.006	0.006	0.000	0.000	0.000	0.000
77	A	82	LEU	0	-0.016	-0.003	20.770	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.022	-0.016	20.650	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	84	TYR	0	-0.019	-0.033	19.382	0.008	0.008	0.000	0.000	0.000	0.000
80	A	85	GLY	0	0.056	0.030	21.288	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.908	-0.944	19.786	-0.165	-0.165	0.000	0.000	0.000	0.000
82	A	203	GLY	0	0.016	0.008	23.252	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	204	LEU	0	-0.005	-0.004	15.557	0.001	0.001	0.000	0.000	0.000	0.000
84	A	205	VAL	0	-0.009	-0.012	19.238	0.017	0.017	0.000	0.000	0.000	0.000
85	A	206	LYS	1	0.891	0.984	14.828	0.068	0.068	0.000	0.000	0.000	0.000
86	A	207	LYS	1	0.866	0.934	16.768	0.028	0.028	0.000	0.000	0.000	0.000
87	A	208	THR	0	-0.043	-0.027	16.519	0.006	0.006	0.000	0.000	0.000	0.000
88	A	209	ILE	0	0.029	0.014	17.020	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	210	THR	0	-0.052	-0.034	17.007	0.019	0.019	0.000	0.000	0.000	0.000
90	A	211	LEU	0	0.022	0.039	18.692	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	212	THR	0	-0.019	-0.029	19.315	0.021	0.021	0.000	0.000	0.000	0.000
92	A	213	THR	0	0.070	-0.037	20.488	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	214	THR	0	-0.025	-0.019	22.374	0.003	0.003	0.000	0.000	0.000	0.000
94	A	215	THR	0	-0.009	-0.006	25.386	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	216	LYS	1	0.938	0.950	25.069	-0.102	-0.102	0.000	0.000	0.000	0.000
96	A	217	GLU	-1	-0.859	-0.937	25.139	0.124	0.124	0.000	0.000	0.000	0.000
97	A	218	LEU	0	-0.046	-0.008	22.289	0.005	0.005	0.000	0.000	0.000	0.000
98	A	219	HIS	0	-0.063	0.470	19.051	0.023	0.023	0.000	0.000	0.000	0.000
99	A	220	MET	0	-0.022	0.023	14.984	0.012	0.012	0.000	0.000	0.000	0.000
100	A	221	GLU	-1	-0.780	-0.989	18.388	0.202	0.202	0.000	0.000	0.000	0.000
101	A	222	GLY	0	0.200	-0.298	19.372	0.016	0.016	0.000	0.000	0.000	0.000
102	A	223	LYS	1	0.687	0.831	21.719	-0.154	-0.154	0.000	0.000	0.000	0.000
103	A	224	ALA	0	-0.128	-0.076	24.347	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	225	GLU	-1	-0.884	-0.929	21.379	0.181	0.181	0.000	0.000	0.000	0.000
105	A	226	LYS	1	0.959	0.983	22.419	-0.112	-0.112	0.000	0.000	0.000	0.000
106	A	227	GLN	0	0.013	0.003	17.519	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	228	THR	0	0.002	-0.001	17.536	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	229	ILE	0	0.018	0.019	13.119	0.026	0.026	0.000	0.000	0.000	0.000
109	A	230	HIS	1	0.769	0.861	12.963	-0.199	-0.199	0.000	0.000	0.000	0.000
110	A	231	LEU	0	0.045	0.031	12.601	0.048	0.048	0.000	0.000	0.000	0.000
111	A	232	ILE	0	-0.042	-0.034	10.770	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	233	SER	0	-0.019	-0.005	11.914	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	234	TYR	0	0.016	-0.045	10.557	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	235	TYR	0	-0.001	0.005	15.286	0.006	0.006	0.000	0.000	0.000	0.000
115	A	236	SER	0	0.030	0.023	18.336	0.010	0.010	0.000	0.000	0.000	0.000
116	A	237	LYS	1	0.939	0.954	21.475	0.073	0.073	0.000	0.000	0.000	0.000
117	A	238	GLN	0	0.069	0.036	23.733	0.013	0.013	0.000	0.000	0.000	0.000
118	A	239	ASP	-1	-0.807	-0.893	20.474	-0.180	-0.180	0.000	0.000	0.000	0.000
119	A	240	ILE	0	-0.063	-0.017	21.294	0.004	0.004	0.000	0.000	0.000	0.000
120	A	241	ASP	-1	-0.870	-0.945	24.521	-0.067	-0.067	0.000	0.000	0.000	0.000
121	A	242	SER	0	-0.079	-0.040	25.250	0.002	0.002	0.000	0.000	0.000	0.000
122	A	243	GLY	0	0.048	0.032	26.187	0.002	0.002	0.000	0.000	0.000	0.000
123	A	244	LYS	1	0.877	0.956	17.962	0.224	0.224	0.000	0.000	0.000	0.000
124	A	245	LEU	0	-0.066	-0.020	17.459	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	246	GLN	0	0.055	0.025	20.741	0.017	0.017	0.000	0.000	0.000	0.000
126	A	247	ARG	1	0.840	0.900	20.525	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	248	PRO	0	0.090	0.055	18.619	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	249	SER	0	-0.148	-0.092	20.619	0.001	0.001	0.000	0.000	0.000	0.000
129	A	250	GLU	-1	-0.957	-0.988	23.750	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	251	SER	0	-0.030	-0.008	21.704	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	252	ASP	-1	-0.781	-0.878	18.607	0.024	0.024	0.000	0.000	0.000	0.000
132	A	253	LEU	0	-0.048	-0.040	17.026	0.013	0.013	0.000	0.000	0.000	0.000
133	A	254	LYS	1	0.918	0.979	21.331	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	255	HIS	0	-0.039	-0.027	21.783	0.011	0.011	0.000	0.000	0.000	0.000
135	A	256	VAL	0	-0.013	0.016	20.435	0.002	0.002	0.000	0.000	0.000	0.000
136	A	257	GLN	0	-0.027	-0.012	23.789	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	258	ILE	0	-0.049	-0.022	22.816	0.010	0.010	0.000	0.000	0.000	0.000
138	A	259	SER	0	0.056	0.034	24.250	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	260	PRO	0	0.032	-0.004	26.097	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	261	ALA	0	0.040	0.034	25.879	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	262	LEU	0	0.045	0.001	20.815	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	263	TRP	0	-0.024	-0.008	24.622	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	264	THR	0	-0.016	-0.018	27.475	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	265	MET	0	-0.147	0.035	24.047	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	266	VAL	0	-0.013	-0.008	25.251	0.004	0.004	0.000	0.000	0.000	0.000

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