FMO DATABASE

FMODB ID: NNQ6Q

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1628963.076777
FMO2-HF: Nuclear repulsion	1567199.709149
FMO2-HF: Total energy	-61763.367628
FMO2-MP2: Total energy	-61945.457601

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.
-23.801	-17.726	12.954	-6.311	-12.716	0.003

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 : -0.055 / q_NPA : -0.043

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	0.046	0.025	2.649	-1.254	1.907	0.108	-1.484	-1.786	-0.006
4	A	204	LYS	1	0.936	0.989	3.671	2.477	3.082	0.008	-0.202	-0.411	-0.001
5	A	205	ILE	0	0.025	0.012	5.677	0.595	0.595	0.000	0.000	0.000	0.000
6	A	206	ALA	0	0.010	0.014	8.497	0.130	0.130	0.000	0.000	0.000	0.000
7	A	207	MET	0	-0.051	-0.005	11.517	0.100	0.100	0.000	0.000	0.000	0.000
8	A	208	VAL	0	0.006	-0.004	14.735	0.014	0.014	0.000	0.000	0.000	0.000
9	A	209	GLY	0	0.029	0.011	17.439	0.031	0.031	0.000	0.000	0.000	0.000
10	A	210	ARG	1	0.872	0.931	19.876	0.127	0.127	0.000	0.000	0.000	0.000
11	A	211	TYR	0	-0.036	-0.035	15.903	0.024	0.024	0.000	0.000	0.000	0.000
12	A	212	SER	0	-0.064	-0.071	21.051	0.016	0.016	0.000	0.000	0.000	0.000
13	A	213	ASN	0	0.042	0.013	22.635	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	214	GLU	-1	-0.787	-0.857	24.284	-0.102	-0.102	0.000	0.000	0.000	0.000
15	A	215	LYS	1	0.786	0.875	20.676	0.242	0.242	0.000	0.000	0.000	0.000
16	A	216	ASN	0	0.008	0.000	20.385	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	217	GLN	0	0.107	0.015	15.723	0.023	0.023	0.000	0.000	0.000	0.000
18	A	218	SER	0	-0.028	-0.019	15.439	0.012	0.012	0.000	0.000	0.000	0.000
19	A	219	VAL	0	-0.040	0.007	16.302	0.036	0.036	0.000	0.000	0.000	0.000
20	A	220	LEU	0	0.086	0.047	11.404	0.025	0.025	0.000	0.000	0.000	0.000
21	A	221	ILE	0	-0.012	-0.010	11.509	0.007	0.007	0.000	0.000	0.000	0.000
22	A	222	LYS	1	0.923	0.950	12.010	0.027	0.027	0.000	0.000	0.000	0.000
23	A	223	ALA	0	0.038	0.022	13.381	0.048	0.048	0.000	0.000	0.000	0.000
24	A	224	VAL	0	0.052	0.041	6.830	0.026	0.026	0.000	0.000	0.000	0.000
25	A	225	ALA	0	-0.072	-0.050	9.980	0.137	0.137	0.000	0.000	0.000	0.000
26	A	226	LEU	0	-0.082	-0.048	11.719	0.055	0.055	0.000	0.000	0.000	0.000
27	A	227	SER	0	-0.033	-0.020	9.811	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	228	LYS	1	0.797	0.878	11.432	0.201	0.201	0.000	0.000	0.000	0.000
29	A	229	TYR	0	-0.051	-0.058	7.398	0.106	0.106	0.000	0.000	0.000	0.000
30	A	230	LYS	1	0.859	0.953	6.215	-0.821	-0.821	0.000	0.000	0.000	0.000
31	A	231	GLN	0	0.000	-0.015	5.309	0.687	0.687	0.000	0.000	0.000	0.000
32	A	232	ASP	-1	-0.914	-0.945	2.333	3.312	4.149	1.191	-0.694	-1.333	-0.007
33	A	233	ILE	0	-0.002	-0.005	2.508	-3.802	-4.499	3.719	-0.511	-2.511	-0.018
34	A	234	VAL	0	-0.037	-0.023	2.102	0.975	1.428	3.207	-0.838	-2.821	-0.003
35	A	235	LEU	0	-0.009	-0.001	3.894	-0.648	-0.580	0.007	-0.012	-0.062	0.000
36	A	236	LEU	0	-0.009	-0.012	6.785	0.163	0.163	0.000	0.000	0.000	0.000
37	A	237	LEU	0	0.007	0.008	9.955	0.079	0.079	0.000	0.000	0.000	0.000
38	A	238	LYS	1	0.827	0.916	11.207	0.839	0.839	0.000	0.000	0.000	0.000
39	A	239	GLY	0	0.067	0.020	15.641	0.014	0.014	0.000	0.000	0.000	0.000
40	A	240	LYS	1	0.928	0.966	19.278	0.212	0.212	0.000	0.000	0.000	0.000
41	A	241	GLY	0	0.037	0.021	22.054	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	242	PRO	0	0.020	0.006	23.549	0.007	0.007	0.000	0.000	0.000	0.000
43	A	243	ASP	-1	-0.780	-0.880	21.111	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	244	GLU	-1	-0.851	-0.913	19.248	-0.053	-0.053	0.000	0.000	0.000	0.000
45	A	245	LYS	1	0.926	0.957	18.799	0.032	0.032	0.000	0.000	0.000	0.000
46	A	246	LYS	1	0.876	0.938	19.518	0.052	0.052	0.000	0.000	0.000	0.000
47	A	247	ILE	0	0.005	-0.008	15.907	0.031	0.031	0.000	0.000	0.000	0.000
48	A	248	LYS	1	0.858	0.927	14.789	0.107	0.107	0.000	0.000	0.000	0.000
49	A	249	LEU	0	0.009	0.015	14.867	0.066	0.066	0.000	0.000	0.000	0.000
50	A	250	LEU	0	-0.056	-0.025	15.512	0.053	0.053	0.000	0.000	0.000	0.000
51	A	251	ALA	0	0.040	0.011	10.759	0.037	0.037	0.000	0.000	0.000	0.000
52	A	252	GLN	0	0.031	0.020	11.793	0.087	0.087	0.000	0.000	0.000	0.000
53	A	253	LYS	1	0.930	0.968	13.465	-0.123	-0.123	0.000	0.000	0.000	0.000
54	A	254	LEU	0	-0.030	-0.017	13.126	0.006	0.006	0.000	0.000	0.000	0.000
55	A	255	GLY	0	0.022	0.021	11.057	0.019	0.019	0.000	0.000	0.000	0.000
56	A	256	VAL	0	-0.063	-0.025	7.708	0.309	0.309	0.000	0.000	0.000	0.000
57	A	257	LYS	1	0.889	0.945	2.035	-23.979	-22.331	4.714	-2.570	-3.792	0.038
58	A	258	ALA	0	0.003	-0.005	5.926	-0.577	-0.577	0.000	0.000	0.000	0.000
59	A	259	GLU	-1	-0.830	-0.888	7.692	-1.395	-1.395	0.000	0.000	0.000	0.000
60	A	260	PHE	0	0.034	0.001	9.659	-0.074	-0.074	0.000	0.000	0.000	0.000
61	A	261	GLY	0	0.014	0.015	13.398	-0.078	-0.078	0.000	0.000	0.000	0.000
62	A	262	PHE	0	-0.005	-0.014	16.240	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	263	VAL	0	0.040	0.020	15.761	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	264	ASN	0	-0.043	-0.028	18.782	0.033	0.033	0.000	0.000	0.000	0.000
65	A	265	SER	0	0.060	0.006	20.782	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	266	ASN	0	-0.023	-0.009	22.093	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	267	GLU	-1	-0.848	-0.919	17.856	-0.416	-0.416	0.000	0.000	0.000	0.000
68	A	268	LEU	0	-0.040	-0.005	15.951	-0.091	-0.091	0.000	0.000	0.000	0.000
69	A	269	LEU	0	0.078	0.049	16.355	-0.093	-0.093	0.000	0.000	0.000	0.000
70	A	270	GLU	-1	-0.798	-0.896	15.739	-0.667	-0.667	0.000	0.000	0.000	0.000
71	A	271	ILE	0	-0.007	-0.002	11.280	-0.128	-0.128	0.000	0.000	0.000	0.000
72	A	272	LEU	0	0.012	0.001	11.971	-0.236	-0.236	0.000	0.000	0.000	0.000
73	A	273	LYS	1	0.817	0.905	13.829	0.559	0.559	0.000	0.000	0.000	0.000
74	A	274	THR	0	-0.105	-0.055	8.943	-0.146	-0.146	0.000	0.000	0.000	0.000
75	A	275	CYS	0	-0.101	-0.031	8.889	-0.489	-0.489	0.000	0.000	0.000	0.000
76	A	276	THR	0	-0.003	-0.005	7.590	-0.080	-0.080	0.000	0.000	0.000	0.000
77	A	277	LEU	0	0.000	-0.005	9.721	0.257	0.257	0.000	0.000	0.000	0.000
78	A	278	TYR	0	0.053	0.031	11.231	-0.112	-0.112	0.000	0.000	0.000	0.000
79	A	279	VAL	0	0.012	0.006	12.716	0.073	0.073	0.000	0.000	0.000	0.000
80	A	280	HIS	0	-0.004	0.000	15.155	0.029	0.029	0.000	0.000	0.000	0.000
81	A	281	ALA	0	0.028	-0.008	17.447	0.023	0.023	0.000	0.000	0.000	0.000
82	A	282	ALA	0	-0.056	-0.010	19.410	0.032	0.032	0.000	0.000	0.000	0.000
83	A	283	ASN	0	-0.006	-0.008	22.662	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	284	VAL	0	0.039	0.034	25.812	0.003	0.003	0.000	0.000	0.000	0.000
85	A	285	GLU	-1	-0.841	-0.907	27.510	-0.119	-0.119	0.000	0.000	0.000	0.000
86	A	286	SER	0	-0.135	-0.079	24.939	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	287	GLU	-1	-0.777	-0.870	23.712	-0.277	-0.277	0.000	0.000	0.000	0.000
88	A	288	ALA	0	0.056	-0.002	23.228	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	289	ILE	0	0.015	0.018	23.439	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	290	ALA	0	0.066	0.027	18.768	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	291	CYS	0	-0.051	-0.020	19.295	-0.045	-0.045	0.000	0.000	0.000	0.000
92	A	292	LEU	0	0.036	0.029	20.363	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	293	GLU	-1	-0.882	-0.946	20.108	-0.438	-0.438	0.000	0.000	0.000	0.000
94	A	294	ALA	0	-0.001	-0.008	16.663	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	295	ILE	0	-0.018	-0.007	18.465	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	296	SER	0	-0.011	-0.033	20.541	0.022	0.022	0.000	0.000	0.000	0.000
97	A	297	VAL	0	-0.083	-0.037	17.763	0.016	0.016	0.000	0.000	0.000	0.000
98	A	298	GLY	0	-0.004	0.017	19.117	-0.034	-0.034	0.000	0.000	0.000	0.000
99	A	299	ILE	0	-0.053	-0.018	13.603	-0.067	-0.067	0.000	0.000	0.000	0.000
100	A	300	VAL	0	0.006	0.002	15.257	0.068	0.068	0.000	0.000	0.000	0.000
101	A	301	PRO	0	-0.029	-0.002	15.073	-0.083	-0.083	0.000	0.000	0.000	0.000
102	A	302	VAL	0	-0.009	-0.011	14.861	0.033	0.033	0.000	0.000	0.000	0.000
103	A	303	ILE	0	-0.029	-0.028	17.404	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	304	ALA	0	0.009	0.012	20.295	0.022	0.022	0.000	0.000	0.000	0.000
105	A	305	ASN	0	-0.014	-0.022	22.302	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	306	SER	0	-0.023	-0.035	25.597	0.021	0.021	0.000	0.000	0.000	0.000
107	A	307	PRO	0	-0.009	-0.022	27.660	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	308	LEU	0	0.018	0.017	30.814	0.002	0.002	0.000	0.000	0.000	0.000
109	A	309	SER	0	-0.054	-0.025	25.655	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	310	ALA	0	0.047	0.014	28.786	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	311	THR	0	0.038	-0.001	22.931	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	312	ARG	1	0.890	0.952	24.863	0.121	0.121	0.000	0.000	0.000	0.000
113	A	313	GLN	0	-0.007	-0.002	25.920	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	314	PHE	0	-0.001	-0.008	23.471	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	315	ALA	0	-0.053	-0.015	23.165	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	316	LEU	0	0.028	0.010	23.693	0.022	0.022	0.000	0.000	0.000	0.000
117	A	317	ASP	-1	-0.779	-0.862	23.338	-0.237	-0.237	0.000	0.000	0.000	0.000
118	A	318	GLU	-1	-0.908	-0.963	23.741	-0.160	-0.160	0.000	0.000	0.000	0.000
119	A	319	ARG	1	0.759	0.834	19.819	0.259	0.259	0.000	0.000	0.000	0.000
120	A	320	SER	0	-0.031	-0.010	18.801	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	321	LEU	0	-0.012	0.017	20.138	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	322	PHE	0	-0.008	0.008	18.849	0.003	0.003	0.000	0.000	0.000	0.000
123	A	323	GLU	-1	-0.831	-0.896	21.412	-0.118	-0.118	0.000	0.000	0.000	0.000
124	A	324	PRO	0	0.052	0.025	22.853	0.001	0.001	0.000	0.000	0.000	0.000
125	A	325	ASN	0	-0.036	-0.025	21.654	0.012	0.012	0.000	0.000	0.000	0.000
126	A	326	ASN	0	0.022	0.020	21.888	0.032	0.032	0.000	0.000	0.000	0.000
127	A	327	ALA	0	0.017	-0.005	17.080	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	328	LYS	1	0.991	0.984	17.028	-0.063	-0.063	0.000	0.000	0.000	0.000
129	A	329	ASP	-1	-0.793	-0.870	18.382	-0.156	-0.156	0.000	0.000	0.000	0.000
130	A	330	LEU	0	0.009	0.004	14.727	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	331	SER	0	-0.044	-0.038	13.275	-0.050	-0.050	0.000	0.000	0.000	0.000
132	A	332	ALA	0	0.013	0.017	14.070	-0.037	-0.037	0.000	0.000	0.000	0.000
133	A	333	LYS	1	0.811	0.886	16.288	0.159	0.159	0.000	0.000	0.000	0.000
134	A	334	ILE	0	-0.002	-0.005	9.947	-0.060	-0.060	0.000	0.000	0.000	0.000
135	A	335	ASP	-1	-0.744	-0.854	11.574	-0.259	-0.259	0.000	0.000	0.000	0.000
136	A	336	TRP	0	0.039	0.027	12.822	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	337	TRP	0	0.027	-0.008	13.227	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	338	LEU	0	-0.073	-0.028	7.625	-0.088	-0.088	0.000	0.000	0.000	0.000
139	A	339	GLU	-1	-0.806	-0.853	11.146	-0.126	-0.126	0.000	0.000	0.000	0.000
140	A	340	ASN	0	-0.066	-0.029	14.041	0.083	0.083	0.000	0.000	0.000	0.000
141	A	341	LYS	1	0.908	0.958	13.430	0.551	0.551	0.000	0.000	0.000	0.000
142	A	342	LEU	0	0.037	0.026	15.141	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	343	GLU	-1	-0.712	-0.815	18.832	-0.273	-0.273	0.000	0.000	0.000	0.000
144	A	344	ARG	1	0.892	0.950	11.552	0.901	0.901	0.000	0.000	0.000	0.000
145	A	345	GLU	-1	-0.859	-0.943	15.791	-0.584	-0.584	0.000	0.000	0.000	0.000
146	A	346	ARG	1	0.849	0.899	18.016	0.280	0.280	0.000	0.000	0.000	0.000
147	A	347	MET	0	-0.006	-0.012	19.362	0.025	0.025	0.000	0.000	0.000	0.000
148	A	348	GLN	0	-0.029	-0.004	14.936	-0.037	-0.037	0.000	0.000	0.000	0.000
149	A	349	ASN	0	-0.013	-0.008	19.269	0.018	0.018	0.000	0.000	0.000	0.000
150	A	350	GLU	-1	-0.842	-0.901	22.702	-0.219	-0.219	0.000	0.000	0.000	0.000
151	A	351	TYR	0	0.005	-0.014	19.980	0.025	0.025	0.000	0.000	0.000	0.000
152	A	352	ALA	0	0.054	0.031	22.302	0.017	0.017	0.000	0.000	0.000	0.000
153	A	353	LYS	1	0.788	0.883	23.718	0.255	0.255	0.000	0.000	0.000	0.000
154	A	354	SER	0	-0.054	-0.035	25.034	0.017	0.017	0.000	0.000	0.000	0.000
155	A	355	ALA	0	0.026	0.018	24.218	0.017	0.017	0.000	0.000	0.000	0.000
156	A	356	LEU	0	-0.013	0.002	26.363	0.013	0.013	0.000	0.000	0.000	0.000
157	A	357	ASN	0	-0.039	-0.029	29.081	0.013	0.013	0.000	0.000	0.000	0.000
158	A	358	TYR	0	-0.051	-0.002	28.537	0.011	0.011	0.000	0.000	0.000	0.000
159	A	359	THR	0	-0.047	-0.019	28.483	0.011	0.011	0.000	0.000	0.000	0.000

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