FMO DATABASE

FMODB ID: JQGK9

Calculation Name: 3QHP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QHP

Chain ID: A

ChEMBL ID:

UniProt ID: O25175

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	159
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1632920.660601
FMO2-HF: Nuclear repulsion	1571157.059361
FMO2-HF: Total energy	-61763.60124
FMO2-MP2: Total energy	-61945.649198

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:201:THR)

Summations of interaction energy for fragment #1(A:201:THR)

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.
-25.51	-22.857	18.121	-7.31	-13.462	-0.006

Interaction energy analysis for fragmet #1(A:201:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.032

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	203	PHE	0	0.038	0.014	3.109	-0.454	1.848	0.004	-1.061	-1.245	-0.003
4	A	204	LYS	1	0.912	0.963	4.553	2.756	2.963	-0.001	-0.017	-0.188	0.000
5	A	205	ILE	0	0.018	0.010	5.965	0.605	0.605	0.000	0.000	0.000	0.000
6	A	206	ALA	0	0.006	0.012	8.763	0.124	0.124	0.000	0.000	0.000	0.000
7	A	207	MET	0	-0.036	0.000	11.794	0.096	0.096	0.000	0.000	0.000	0.000
8	A	208	VAL	0	-0.033	-0.010	14.889	0.013	0.013	0.000	0.000	0.000	0.000
9	A	209	GLY	0	0.059	0.027	17.748	0.031	0.031	0.000	0.000	0.000	0.000
10	A	210	ARG	1	0.825	0.901	20.514	0.134	0.134	0.000	0.000	0.000	0.000
11	A	211	TYR	0	-0.049	-0.036	15.853	0.020	0.020	0.000	0.000	0.000	0.000
12	A	212	SER	0	-0.070	-0.073	21.283	0.018	0.018	0.000	0.000	0.000	0.000
13	A	213	ASN	0	0.027	-0.001	22.684	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	214	GLU	-1	-0.738	-0.825	24.496	-0.116	-0.116	0.000	0.000	0.000	0.000
15	A	215	LYS	1	0.816	0.902	21.004	0.269	0.269	0.000	0.000	0.000	0.000
16	A	216	ASN	0	-0.012	-0.007	20.620	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	217	GLN	0	0.088	0.005	15.875	0.017	0.017	0.000	0.000	0.000	0.000
18	A	218	SER	0	-0.028	-0.017	15.612	0.007	0.007	0.000	0.000	0.000	0.000
19	A	219	VAL	0	-0.041	0.002	16.732	0.030	0.030	0.000	0.000	0.000	0.000
20	A	220	LEU	0	0.097	0.048	11.743	0.023	0.023	0.000	0.000	0.000	0.000
21	A	221	ILE	0	-0.012	-0.005	11.735	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	222	LYS	1	0.927	0.956	12.305	0.064	0.064	0.000	0.000	0.000	0.000
23	A	223	ALA	0	0.038	0.025	13.679	0.042	0.042	0.000	0.000	0.000	0.000
24	A	224	VAL	0	0.041	0.028	7.024	0.021	0.021	0.000	0.000	0.000	0.000
25	A	225	ALA	0	-0.073	-0.046	9.994	0.136	0.136	0.000	0.000	0.000	0.000
26	A	226	LEU	0	-0.043	-0.031	11.949	0.086	0.086	0.000	0.000	0.000	0.000
27	A	227	SER	0	-0.027	-0.019	9.746	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	228	LYS	1	0.794	0.874	10.836	0.258	0.258	0.000	0.000	0.000	0.000
29	A	229	TYR	0	-0.028	-0.034	7.249	0.118	0.118	0.000	0.000	0.000	0.000
30	A	230	LYS	1	0.801	0.923	5.883	-0.840	-0.840	0.000	0.000	0.000	0.000
31	A	231	GLN	0	-0.005	-0.012	4.737	0.742	0.920	-0.001	-0.035	-0.142	0.000
32	A	232	ASP	-1	-0.881	-0.932	2.430	1.855	3.153	1.879	-1.119	-2.058	-0.016
33	A	233	ILE	0	-0.007	0.000	2.516	-4.525	-4.869	3.253	-0.619	-2.290	-0.018
34	A	234	VAL	0	-0.036	-0.028	2.357	0.549	0.449	4.479	-1.310	-3.068	-0.012
35	A	235	LEU	0	0.022	0.016	4.323	-0.194	-0.141	0.001	-0.024	-0.030	0.000
36	A	236	LEU	0	0.001	-0.008	7.172	0.231	0.231	0.000	0.000	0.000	0.000
37	A	237	LEU	0	0.007	0.010	10.403	0.111	0.111	0.000	0.000	0.000	0.000
38	A	238	LYS	1	0.811	0.905	11.489	0.834	0.834	0.000	0.000	0.000	0.000
39	A	239	GLY	0	0.063	0.007	16.046	0.014	0.014	0.000	0.000	0.000	0.000
40	A	240	LYS	1	0.875	0.948	19.487	0.216	0.216	0.000	0.000	0.000	0.000
41	A	241	GLY	0	0.034	0.020	22.319	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	242	PRO	0	0.034	0.017	23.773	0.006	0.006	0.000	0.000	0.000	0.000
43	A	243	ASP	-1	-0.790	-0.893	20.905	-0.063	-0.063	0.000	0.000	0.000	0.000
44	A	244	GLU	-1	-0.829	-0.882	19.415	-0.063	-0.063	0.000	0.000	0.000	0.000
45	A	245	LYS	1	0.891	0.926	18.754	0.046	0.046	0.000	0.000	0.000	0.000
46	A	246	LYS	1	0.867	0.933	19.295	0.077	0.077	0.000	0.000	0.000	0.000
47	A	247	ILE	0	0.010	-0.006	15.868	0.028	0.028	0.000	0.000	0.000	0.000
48	A	248	LYS	1	0.878	0.939	14.377	0.114	0.114	0.000	0.000	0.000	0.000
49	A	249	LEU	0	0.036	0.026	14.548	0.063	0.063	0.000	0.000	0.000	0.000
50	A	250	LEU	0	-0.073	-0.032	15.583	0.047	0.047	0.000	0.000	0.000	0.000
51	A	251	ALA	0	0.040	0.007	10.614	0.029	0.029	0.000	0.000	0.000	0.000
52	A	252	GLN	0	0.018	0.014	11.582	0.073	0.073	0.000	0.000	0.000	0.000
53	A	253	LYS	1	0.937	0.968	13.110	-0.075	-0.075	0.000	0.000	0.000	0.000
54	A	254	LEU	0	-0.026	-0.009	13.225	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	255	GLY	0	0.020	0.021	10.895	0.003	0.003	0.000	0.000	0.000	0.000
56	A	256	VAL	0	-0.050	-0.025	7.825	0.209	0.209	0.000	0.000	0.000	0.000
57	A	257	LYS	1	0.873	0.932	1.919	-24.624	-25.565	8.507	-3.125	-4.441	0.043
58	A	258	ALA	0	0.008	-0.001	5.652	-0.615	-0.615	0.000	0.000	0.000	0.000
59	A	259	GLU	-1	-0.794	-0.870	7.625	-1.343	-1.343	0.000	0.000	0.000	0.000
60	A	260	PHE	0	0.023	0.014	9.598	-0.098	-0.098	0.000	0.000	0.000	0.000
61	A	261	GLY	0	0.019	0.009	13.315	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	262	PHE	0	0.028	-0.010	16.329	0.004	0.004	0.000	0.000	0.000	0.000
63	A	263	VAL	0	0.043	0.026	16.665	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	264	ASN	0	-0.038	-0.025	19.586	0.032	0.032	0.000	0.000	0.000	0.000
65	A	265	SER	0	0.082	0.017	21.257	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	266	ASN	0	-0.029	-0.016	22.084	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	267	GLU	-1	-0.829	-0.899	18.313	-0.384	-0.384	0.000	0.000	0.000	0.000
68	A	268	LEU	0	-0.056	-0.024	16.466	-0.080	-0.080	0.000	0.000	0.000	0.000
69	A	269	LEU	0	0.065	0.042	16.931	-0.082	-0.082	0.000	0.000	0.000	0.000
70	A	270	GLU	-1	-0.793	-0.889	16.493	-0.584	-0.584	0.000	0.000	0.000	0.000
71	A	271	ILE	0	-0.023	-0.011	11.748	-0.109	-0.109	0.000	0.000	0.000	0.000
72	A	272	LEU	0	0.017	0.002	12.515	-0.218	-0.218	0.000	0.000	0.000	0.000
73	A	273	LYS	1	0.826	0.905	14.226	0.494	0.494	0.000	0.000	0.000	0.000
74	A	274	THR	0	-0.111	-0.059	9.206	-0.147	-0.147	0.000	0.000	0.000	0.000
75	A	275	CYS	0	-0.084	-0.022	9.269	-0.452	-0.452	0.000	0.000	0.000	0.000
76	A	276	THR	0	0.013	0.005	8.033	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	277	LEU	0	-0.006	-0.007	10.208	0.237	0.237	0.000	0.000	0.000	0.000
78	A	278	TYR	0	0.050	0.018	11.644	-0.099	-0.099	0.000	0.000	0.000	0.000
79	A	279	VAL	0	-0.010	-0.009	13.084	0.061	0.061	0.000	0.000	0.000	0.000
80	A	280	HIS	0	0.006	-0.002	15.601	0.029	0.029	0.000	0.000	0.000	0.000
81	A	281	ALA	0	0.009	-0.014	17.854	0.027	0.027	0.000	0.000	0.000	0.000
82	A	282	ALA	0	-0.029	0.006	19.799	0.029	0.029	0.000	0.000	0.000	0.000
83	A	283	ASN	0	-0.007	-0.006	23.185	0.000	0.000	0.000	0.000	0.000	0.000
84	A	284	VAL	0	0.016	0.025	25.978	0.008	0.008	0.000	0.000	0.000	0.000
85	A	285	GLU	-1	-0.859	-0.924	27.292	-0.137	-0.137	0.000	0.000	0.000	0.000
86	A	286	SER	0	-0.074	-0.051	25.258	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	287	GLU	-1	-0.812	-0.884	23.811	-0.281	-0.281	0.000	0.000	0.000	0.000
88	A	288	ALA	0	0.064	0.003	23.338	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	289	ILE	0	0.008	0.022	23.657	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	290	ALA	0	0.069	0.014	19.131	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	291	CYS	0	-0.050	-0.021	19.516	-0.051	-0.051	0.000	0.000	0.000	0.000
92	A	292	LEU	0	0.037	0.034	20.592	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	293	GLU	-1	-0.880	-0.939	20.351	-0.413	-0.413	0.000	0.000	0.000	0.000
94	A	294	ALA	0	-0.003	-0.004	16.995	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	295	ILE	0	-0.021	-0.012	18.787	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	296	SER	0	-0.025	-0.035	20.778	0.019	0.019	0.000	0.000	0.000	0.000
97	A	297	VAL	0	-0.069	-0.033	17.964	0.017	0.017	0.000	0.000	0.000	0.000
98	A	298	GLY	0	0.004	0.029	19.545	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	299	ILE	0	-0.058	-0.023	14.042	-0.062	-0.062	0.000	0.000	0.000	0.000
100	A	300	VAL	0	0.017	0.010	15.725	0.065	0.065	0.000	0.000	0.000	0.000
101	A	301	PRO	0	-0.029	0.001	15.492	-0.083	-0.083	0.000	0.000	0.000	0.000
102	A	302	VAL	0	-0.004	-0.002	15.379	0.029	0.029	0.000	0.000	0.000	0.000
103	A	303	ILE	0	-0.038	-0.022	17.809	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	304	ALA	0	0.021	0.017	20.724	0.021	0.021	0.000	0.000	0.000	0.000
105	A	305	ASN	0	-0.017	-0.032	22.728	0.001	0.001	0.000	0.000	0.000	0.000
106	A	306	SER	0	-0.044	-0.050	26.002	0.020	0.020	0.000	0.000	0.000	0.000
107	A	307	PRO	0	-0.006	-0.024	28.042	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	308	LEU	0	0.022	0.022	31.401	0.000	0.000	0.000	0.000	0.000	0.000
109	A	309	SER	0	-0.034	-0.008	25.786	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	310	ALA	0	0.058	0.020	28.548	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	311	THR	0	0.024	-0.008	23.308	0.001	0.001	0.000	0.000	0.000	0.000
112	A	312	ARG	1	0.871	0.948	25.025	0.129	0.129	0.000	0.000	0.000	0.000
113	A	313	GLN	0	-0.007	0.005	26.077	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	314	PHE	0	0.001	-0.007	23.618	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	315	ALA	0	-0.046	-0.015	23.416	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	316	LEU	0	0.018	0.004	24.086	0.022	0.022	0.000	0.000	0.000	0.000
117	A	317	ASP	-1	-0.779	-0.859	23.660	-0.231	-0.231	0.000	0.000	0.000	0.000
118	A	318	GLU	-1	-0.895	-0.956	23.869	-0.168	-0.168	0.000	0.000	0.000	0.000
119	A	319	ARG	1	0.769	0.830	19.879	0.252	0.252	0.000	0.000	0.000	0.000
120	A	320	SER	0	-0.026	-0.005	19.153	-0.037	-0.037	0.000	0.000	0.000	0.000
121	A	321	LEU	0	-0.007	0.015	20.504	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	322	PHE	0	-0.011	0.002	19.211	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	323	GLU	-1	-0.822	-0.886	21.596	-0.132	-0.132	0.000	0.000	0.000	0.000
124	A	324	PRO	0	0.041	0.013	23.115	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	325	ASN	0	-0.020	-0.017	21.904	0.008	0.008	0.000	0.000	0.000	0.000
126	A	326	ASN	0	0.017	0.016	21.979	0.025	0.025	0.000	0.000	0.000	0.000
127	A	327	ALA	0	0.028	-0.003	17.204	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	328	LYS	1	0.964	0.977	17.082	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	329	ASP	-1	-0.781	-0.869	18.324	-0.186	-0.186	0.000	0.000	0.000	0.000
130	A	330	LEU	0	0.014	0.011	14.919	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	331	SER	0	-0.043	-0.031	13.399	-0.056	-0.056	0.000	0.000	0.000	0.000
132	A	332	ALA	0	0.011	0.007	14.045	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	333	LYS	1	0.795	0.882	16.350	0.186	0.186	0.000	0.000	0.000	0.000
134	A	334	ILE	0	-0.004	-0.007	10.170	-0.052	-0.052	0.000	0.000	0.000	0.000
135	A	335	ASP	-1	-0.746	-0.857	11.334	-0.393	-0.393	0.000	0.000	0.000	0.000
136	A	336	TRP	0	0.038	0.034	12.757	-0.029	-0.029	0.000	0.000	0.000	0.000
137	A	337	TRP	0	0.022	-0.009	13.775	0.001	0.001	0.000	0.000	0.000	0.000
138	A	338	LEU	0	-0.069	-0.021	7.872	-0.100	-0.100	0.000	0.000	0.000	0.000
139	A	339	GLU	-1	-0.775	-0.850	11.463	-0.142	-0.142	0.000	0.000	0.000	0.000
140	A	340	ASN	0	-0.068	-0.031	14.202	0.075	0.075	0.000	0.000	0.000	0.000
141	A	341	LYS	1	0.907	0.957	13.833	0.436	0.436	0.000	0.000	0.000	0.000
142	A	342	LEU	0	0.035	0.018	15.534	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	343	GLU	-1	-0.735	-0.826	19.154	-0.255	-0.255	0.000	0.000	0.000	0.000
144	A	344	ARG	1	0.850	0.930	12.188	0.797	0.797	0.000	0.000	0.000	0.000
145	A	345	GLU	-1	-0.841	-0.933	14.962	-0.575	-0.575	0.000	0.000	0.000	0.000
146	A	346	ARG	1	0.852	0.899	18.272	0.264	0.264	0.000	0.000	0.000	0.000
147	A	347	MET	0	0.002	0.001	19.989	0.020	0.020	0.000	0.000	0.000	0.000
148	A	348	GLN	0	-0.029	-0.013	15.339	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	349	ASN	0	-0.031	-0.017	19.601	0.018	0.018	0.000	0.000	0.000	0.000
150	A	350	GLU	-1	-0.840	-0.900	23.035	-0.207	-0.207	0.000	0.000	0.000	0.000
151	A	351	TYR	0	0.017	-0.006	20.288	0.024	0.024	0.000	0.000	0.000	0.000
152	A	352	ALA	0	0.065	0.046	22.650	0.017	0.017	0.000	0.000	0.000	0.000
153	A	353	LYS	1	0.787	0.876	24.089	0.240	0.240	0.000	0.000	0.000	0.000
154	A	354	SER	0	-0.062	-0.046	25.269	0.016	0.016	0.000	0.000	0.000	0.000
155	A	355	ALA	0	0.039	0.016	24.634	0.017	0.017	0.000	0.000	0.000	0.000
156	A	356	LEU	0	-0.020	0.003	26.789	0.013	0.013	0.000	0.000	0.000	0.000
157	A	357	ASN	0	-0.028	-0.022	29.476	0.015	0.015	0.000	0.000	0.000	0.000
158	A	358	TYR	0	-0.055	-0.019	28.951	0.010	0.010	0.000	0.000	0.000	0.000
159	A	359	THR	0	-0.080	-0.038	28.978	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:201:THR)