FMO DATABASE

FMODB ID: R9Q38

Calculation Name: 1QUQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QUQ

Chain ID: B

ChEMBL ID:

UniProt ID: P15927

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	114
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-905892.982431
FMO2-HF: Nuclear repulsion	860377.379222
FMO2-HF: Total energy	-45515.603209
FMO2-MP2: Total energy	-45645.259723

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(B:3:ASP)

Summations of interaction energy for fragment #1(B:3:ASP)

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.
-45.261	-42.471	32.006	-18.726	-16.068	0.154

Interaction energy analysis for fragmet #1(B:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.767 / q_NPA : -0.885

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	B	5	MET	0	-0.016	-0.016	2.476	-24.404	-19.323	4.692	-4.319	-5.454	0.043
4	B	6	ASP	-1	-0.900	-0.941	5.165	31.821	32.005	-0.001	-0.013	-0.170	0.000
5	B	7	LEU	0	-0.036	-0.010	7.256	-4.401	-4.401	0.000	0.000	0.000	0.000
6	B	8	PRO	0	-0.005	0.011	9.265	2.405	2.405	0.000	0.000	0.000	0.000
7	B	9	ARG	1	0.864	0.919	6.376	-40.071	-40.071	0.000	0.000	0.000	0.000
8	B	10	SER	0	0.001	0.004	10.888	-1.572	-1.572	0.000	0.000	0.000	0.000
9	B	11	ARG	1	0.837	0.897	12.619	-23.093	-23.093	0.000	0.000	0.000	0.000
10	B	12	ILE	0	-0.038	-0.012	14.460	-1.514	-1.514	0.000	0.000	0.000	0.000
11	B	13	ASN	0	0.059	0.019	17.170	0.327	0.327	0.000	0.000	0.000	0.000
12	B	14	ALA	0	0.054	0.012	19.284	0.258	0.258	0.000	0.000	0.000	0.000
13	B	15	GLY	0	-0.060	-0.031	20.242	-0.200	-0.200	0.000	0.000	0.000	0.000
14	B	16	MET	0	-0.017	0.010	19.116	-0.005	-0.005	0.000	0.000	0.000	0.000
15	B	17	LEU	0	-0.013	0.014	15.702	0.269	0.269	0.000	0.000	0.000	0.000
16	B	18	ALA	0	0.026	0.002	18.029	0.285	0.285	0.000	0.000	0.000	0.000
17	B	19	GLN	0	-0.021	-0.009	20.550	-0.063	-0.063	0.000	0.000	0.000	0.000
18	B	20	PHE	0	-0.001	-0.017	14.919	0.189	0.189	0.000	0.000	0.000	0.000
19	B	21	ILE	0	-0.001	0.008	14.774	1.348	1.348	0.000	0.000	0.000	0.000
20	B	22	ASP	-1	-0.847	-0.912	11.883	20.389	20.389	0.000	0.000	0.000	0.000
21	B	23	LYS	1	0.818	0.914	12.018	-16.456	-16.456	0.000	0.000	0.000	0.000
22	B	24	PRO	0	0.007	-0.012	7.743	1.018	1.018	0.000	0.000	0.000	0.000
23	B	25	VAL	0	-0.056	-0.023	8.958	-2.570	-2.570	0.000	0.000	0.000	0.000
24	B	26	CYS	0	-0.031	-0.012	9.048	3.364	3.364	0.000	0.000	0.000	0.000
25	B	27	PHE	0	0.032	0.004	10.926	-2.862	-2.862	0.000	0.000	0.000	0.000
26	B	28	VAL	0	0.012	0.002	12.557	1.482	1.482	0.000	0.000	0.000	0.000
27	B	29	GLY	0	0.024	0.002	15.192	-1.187	-1.187	0.000	0.000	0.000	0.000
28	B	30	ARG	1	0.797	0.888	17.594	-13.348	-13.348	0.000	0.000	0.000	0.000
29	B	31	LEU	0	-0.002	0.006	17.216	-0.071	-0.071	0.000	0.000	0.000	0.000
30	B	32	GLU	-1	-0.813	-0.860	19.635	12.321	12.321	0.000	0.000	0.000	0.000
31	B	33	LYS	1	0.798	0.869	20.871	-13.950	-13.950	0.000	0.000	0.000	0.000
32	B	34	ILE	0	0.058	0.029	18.026	0.990	0.990	0.000	0.000	0.000	0.000
33	B	35	HIS	0	0.000	0.017	19.194	-0.632	-0.632	0.000	0.000	0.000	0.000
34	B	36	PRO	0	0.010	-0.013	20.651	0.390	0.390	0.000	0.000	0.000	0.000
35	B	37	THR	0	-0.022	-0.025	19.476	0.140	0.140	0.000	0.000	0.000	0.000
36	B	38	GLY	0	0.057	0.035	18.100	0.305	0.305	0.000	0.000	0.000	0.000
37	B	39	LYS	1	0.823	0.911	13.041	-20.129	-20.129	0.000	0.000	0.000	0.000
38	B	40	MET	0	-0.056	-0.011	14.756	0.492	0.492	0.000	0.000	0.000	0.000
39	B	41	PHE	0	0.064	0.031	11.782	-1.154	-1.154	0.000	0.000	0.000	0.000
40	B	42	ILE	0	-0.026	-0.018	16.607	0.439	0.439	0.000	0.000	0.000	0.000
41	B	43	LEU	0	0.020	0.032	14.038	-0.334	-0.334	0.000	0.000	0.000	0.000
42	B	44	SER	0	-0.042	-0.043	18.380	-0.187	-0.187	0.000	0.000	0.000	0.000
43	B	45	ASP	-1	-0.722	-0.876	20.054	14.700	14.700	0.000	0.000	0.000	0.000
44	B	46	GLY	0	-0.022	-0.016	21.164	-0.534	-0.534	0.000	0.000	0.000	0.000
45	B	47	GLU	-1	-0.791	-0.872	23.849	11.849	11.849	0.000	0.000	0.000	0.000
46	B	48	GLY	0	-0.003	0.008	25.086	-0.425	-0.425	0.000	0.000	0.000	0.000
47	B	49	LYS	1	0.741	0.862	23.401	-13.320	-13.320	0.000	0.000	0.000	0.000
48	B	50	ASN	0	-0.001	-0.014	21.614	0.673	0.673	0.000	0.000	0.000	0.000
49	B	51	GLY	0	0.032	0.012	18.044	-0.236	-0.236	0.000	0.000	0.000	0.000
50	B	52	THR	0	-0.040	-0.022	16.977	0.205	0.205	0.000	0.000	0.000	0.000
51	B	53	ILE	0	0.006	0.010	11.254	0.801	0.801	0.000	0.000	0.000	0.000
52	B	54	GLU	-1	-0.762	-0.833	13.142	18.324	18.324	0.000	0.000	0.000	0.000
53	B	55	LEU	0	0.005	0.000	10.101	2.792	2.792	0.000	0.000	0.000	0.000
54	B	56	MET	0	0.019	0.009	6.480	-2.609	-2.609	0.000	0.000	0.000	0.000
55	B	57	GLU	-1	-0.864	-0.940	9.689	20.164	20.164	0.000	0.000	0.000	0.000
56	B	58	PRO	0	-0.052	-0.022	11.972	0.763	0.763	0.000	0.000	0.000	0.000
57	B	59	LEU	0	-0.013	-0.001	12.713	1.081	1.081	0.000	0.000	0.000	0.000
58	B	60	ASP	-1	-0.918	-0.951	14.878	18.458	18.458	0.000	0.000	0.000	0.000
59	B	61	GLU	-1	-0.928	-0.940	14.019	21.118	21.118	0.000	0.000	0.000	0.000
60	B	62	GLU	-1	-0.970	-0.992	17.558	13.992	13.992	0.000	0.000	0.000	0.000
61	B	63	ILE	0	-0.007	0.004	14.080	-0.310	-0.310	0.000	0.000	0.000	0.000
62	B	64	SER	0	-0.020	-0.023	17.521	-1.006	-1.006	0.000	0.000	0.000	0.000
63	B	65	GLY	0	0.008	0.003	18.790	0.530	0.530	0.000	0.000	0.000	0.000
64	B	66	ILE	0	-0.046	-0.019	16.860	0.044	0.044	0.000	0.000	0.000	0.000
65	B	67	VAL	0	0.043	0.017	12.420	0.516	0.516	0.000	0.000	0.000	0.000
66	B	68	GLU	-1	-0.795	-0.873	10.111	26.128	26.128	0.000	0.000	0.000	0.000
67	B	69	VAL	0	-0.007	-0.011	8.641	2.311	2.311	0.000	0.000	0.000	0.000
68	B	70	VAL	0	0.024	0.009	4.784	-3.878	-3.798	-0.001	-0.006	-0.073	0.000
69	B	71	GLY	0	0.042	0.006	5.905	4.669	4.669	0.000	0.000	0.000	0.000
70	B	72	ARG	1	0.833	0.926	6.986	-27.857	-27.857	0.000	0.000	0.000	0.000
71	B	73	VAL	0	-0.019	0.014	9.005	-0.820	-0.820	0.000	0.000	0.000	0.000
72	B	74	THR	0	0.045	0.019	12.157	-1.129	-1.129	0.000	0.000	0.000	0.000
73	B	75	ALA	0	0.019	-0.010	14.039	-0.665	-0.665	0.000	0.000	0.000	0.000
74	B	76	LYS	1	0.787	0.872	16.030	-18.803	-18.803	0.000	0.000	0.000	0.000
75	B	77	ALA	0	-0.008	-0.001	17.560	-0.401	-0.401	0.000	0.000	0.000	0.000
76	B	78	THR	0	-0.023	-0.037	15.988	0.274	0.274	0.000	0.000	0.000	0.000
77	B	79	ILE	0	-0.006	-0.001	10.122	0.273	0.273	0.000	0.000	0.000	0.000
78	B	80	LEU	0	-0.012	0.006	7.393	-0.690	-0.690	0.000	0.000	0.000	0.000
79	B	81	CYS	0	-0.046	-0.019	7.027	3.049	3.049	0.000	0.000	0.000	0.000
80	B	82	THR	0	-0.089	-0.061	1.768	-28.382	-31.842	19.347	-9.479	-6.407	0.049
81	B	83	SER	0	0.014	-0.012	1.841	-20.479	-19.610	7.969	-4.878	-3.959	0.062
82	B	84	TYR	0	-0.080	-0.077	4.472	-4.757	-4.721	0.000	-0.031	-0.005	0.000
83	B	85	VAL	0	0.018	0.012	7.933	0.489	0.489	0.000	0.000	0.000	0.000
84	B	86	GLN	0	0.047	0.044	10.774	-0.911	-0.911	0.000	0.000	0.000	0.000
85	B	87	PHE	0	-0.056	-0.030	13.410	-0.255	-0.255	0.000	0.000	0.000	0.000
86	B	88	LYS	1	0.946	0.968	16.661	-16.929	-16.929	0.000	0.000	0.000	0.000
87	B	89	GLU	-1	-0.750	-0.848	19.990	14.175	14.175	0.000	0.000	0.000	0.000
88	B	90	ASP	-1	-0.820	-0.897	23.413	11.845	11.845	0.000	0.000	0.000	0.000
89	B	91	SER	0	-0.091	-0.057	26.503	-0.356	-0.356	0.000	0.000	0.000	0.000
90	B	92	HIS	1	0.862	0.917	27.229	-11.554	-11.554	0.000	0.000	0.000	0.000
91	B	93	PRO	0	0.040	0.037	25.817	0.450	0.450	0.000	0.000	0.000	0.000
92	B	94	PHE	0	0.009	-0.016	19.267	-0.050	-0.050	0.000	0.000	0.000	0.000
93	B	95	ASP	-1	-0.832	-0.922	23.581	11.962	11.962	0.000	0.000	0.000	0.000
94	B	96	LEU	0	-0.031	-0.024	19.496	0.290	0.290	0.000	0.000	0.000	0.000
95	B	97	GLY	0	0.034	0.029	22.890	0.239	0.239	0.000	0.000	0.000	0.000
96	B	98	LEU	0	0.020	-0.007	25.528	0.086	0.086	0.000	0.000	0.000	0.000
97	B	99	TYR	0	0.015	0.024	15.913	0.532	0.532	0.000	0.000	0.000	0.000
98	B	100	ASN	0	-0.032	-0.025	21.570	0.919	0.919	0.000	0.000	0.000	0.000
99	B	101	GLU	-1	-0.811	-0.898	22.887	11.648	11.648	0.000	0.000	0.000	0.000
100	B	102	ALA	0	-0.007	0.004	22.101	-0.109	-0.109	0.000	0.000	0.000	0.000
101	B	103	VAL	0	-0.027	-0.017	18.425	0.270	0.270	0.000	0.000	0.000	0.000
102	B	104	LYS	1	0.771	0.886	21.119	-11.803	-11.803	0.000	0.000	0.000	0.000
103	B	105	ILE	0	0.089	0.046	24.412	-0.037	-0.037	0.000	0.000	0.000	0.000
104	B	106	ILE	0	-0.063	-0.037	18.645	-0.062	-0.062	0.000	0.000	0.000	0.000
105	B	107	HIS	1	0.750	0.854	18.168	-15.882	-15.882	0.000	0.000	0.000	0.000
106	B	108	ASP	-1	-0.859	-0.912	23.332	11.448	11.448	0.000	0.000	0.000	0.000
107	B	109	PHE	0	-0.083	-0.044	25.850	-0.581	-0.581	0.000	0.000	0.000	0.000
108	B	110	PRO	0	0.044	0.032	22.760	0.311	0.311	0.000	0.000	0.000	0.000
109	B	111	GLN	0	-0.020	-0.014	23.479	0.558	0.558	0.000	0.000	0.000	0.000
110	B	112	PHE	0	-0.055	-0.039	25.779	-0.346	-0.346	0.000	0.000	0.000	0.000
111	B	113	TYR	0	-0.020	-0.006	17.421	0.633	0.633	0.000	0.000	0.000	0.000
112	B	114	PRO	0	0.030	0.024	20.316	0.458	0.458	0.000	0.000	0.000	0.000
113	B	115	LEU	0	-0.007	0.012	14.168	0.916	0.916	0.000	0.000	0.000	0.000
114	B	116	GLY	0	-0.027	-0.022	15.960	-0.057	-0.057	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ASP)