FMO DATABASE

FMODB ID: 6NZJZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-903814.466953
FMO2-HF: Nuclear repulsion	858300.128783
FMO2-HF: Total energy	-45514.33817
FMO2-MP2: Total energy	-45643.968601

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.
20.087	24.25	14.471	-10.152	-8.481	0.041

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 : -0.855 / q_NPA : -0.972

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	-0.050	-0.037	2.822	-23.380	-16.128	1.329	-4.018	-4.563	0.033
4	B	6	ASP	-1	-0.882	-0.928	5.173	35.618	35.878	-0.001	-0.010	-0.249	0.000
5	B	7	LEU	0	-0.037	-0.016	6.859	-4.386	-4.386	0.000	0.000	0.000	0.000
6	B	8	PRO	0	-0.017	-0.005	9.279	1.706	1.706	0.000	0.000	0.000	0.000
7	B	9	ARG	1	0.912	0.965	6.170	-37.448	-37.448	0.000	0.000	0.000	0.000
8	B	10	SER	0	0.009	-0.001	10.599	-1.515	-1.515	0.000	0.000	0.000	0.000
9	B	11	ARG	1	0.840	0.911	13.641	-20.764	-20.764	0.000	0.000	0.000	0.000
10	B	12	ILE	0	-0.032	-0.004	15.049	-1.303	-1.303	0.000	0.000	0.000	0.000
11	B	13	ASN	0	0.048	0.014	17.504	0.463	0.463	0.000	0.000	0.000	0.000
12	B	14	ALA	0	0.047	0.013	19.603	0.148	0.148	0.000	0.000	0.000	0.000
13	B	15	GLY	0	-0.073	-0.040	20.864	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	16	MET	0	-0.014	0.008	19.389	-0.107	-0.107	0.000	0.000	0.000	0.000
15	B	17	LEU	0	0.001	0.004	16.264	0.443	0.443	0.000	0.000	0.000	0.000
16	B	18	ALA	0	0.005	-0.006	18.479	0.351	0.351	0.000	0.000	0.000	0.000
17	B	19	GLN	0	-0.040	-0.018	20.642	-0.164	-0.164	0.000	0.000	0.000	0.000
18	B	20	PHE	0	-0.023	-0.027	15.242	0.093	0.093	0.000	0.000	0.000	0.000
19	B	21	ILE	0	-0.025	-0.013	15.264	1.184	1.184	0.000	0.000	0.000	0.000
20	B	22	ASP	-1	-0.877	-0.950	12.738	19.837	19.837	0.000	0.000	0.000	0.000
21	B	23	LYS	1	0.839	0.948	12.184	-15.789	-15.789	0.000	0.000	0.000	0.000
22	B	24	PRO	0	0.032	0.006	7.834	0.579	0.579	0.000	0.000	0.000	0.000
23	B	25	VAL	0	-0.058	-0.032	9.472	-2.319	-2.319	0.000	0.000	0.000	0.000
24	B	26	CYS	0	-0.025	-0.017	9.533	2.742	2.742	0.000	0.000	0.000	0.000
25	B	27	PHE	0	0.000	-0.019	11.510	-2.296	-2.296	0.000	0.000	0.000	0.000
26	B	28	VAL	0	0.030	0.023	13.792	1.138	1.138	0.000	0.000	0.000	0.000
27	B	29	GLY	0	0.008	-0.005	16.248	-0.998	-0.998	0.000	0.000	0.000	0.000
28	B	30	ARG	1	0.941	0.983	18.747	-12.440	-12.440	0.000	0.000	0.000	0.000
29	B	31	LEU	0	-0.021	0.003	18.443	-0.110	-0.110	0.000	0.000	0.000	0.000
30	B	32	GLU	-1	-0.888	-0.919	20.749	11.911	11.911	0.000	0.000	0.000	0.000
31	B	33	LYS	1	0.887	0.925	22.181	-13.184	-13.184	0.000	0.000	0.000	0.000
32	B	34	ILE	0	0.079	0.050	19.274	0.782	0.782	0.000	0.000	0.000	0.000
33	B	35	HIS	0	-0.024	0.030	19.650	-0.547	-0.547	0.000	0.000	0.000	0.000
34	B	36	PRO	0	0.019	-0.003	21.139	0.414	0.414	0.000	0.000	0.000	0.000
35	B	37	THR	0	-0.009	-0.044	19.573	0.123	0.123	0.000	0.000	0.000	0.000
36	B	38	GLY	0	0.046	0.029	18.594	0.250	0.250	0.000	0.000	0.000	0.000
37	B	39	LYS	1	0.911	0.960	13.772	-18.731	-18.731	0.000	0.000	0.000	0.000
38	B	40	MET	0	-0.044	0.002	14.568	0.591	0.591	0.000	0.000	0.000	0.000
39	B	41	PHE	0	0.055	0.012	13.269	-0.965	-0.965	0.000	0.000	0.000	0.000
40	B	42	ILE	0	-0.029	-0.017	17.340	0.387	0.387	0.000	0.000	0.000	0.000
41	B	43	LEU	0	-0.002	0.020	15.075	-0.176	-0.176	0.000	0.000	0.000	0.000
42	B	44	SER	0	-0.014	-0.024	19.380	0.027	0.027	0.000	0.000	0.000	0.000
43	B	45	ASP	-1	-0.701	-0.880	20.521	14.134	14.134	0.000	0.000	0.000	0.000
44	B	46	GLY	0	-0.039	-0.028	21.839	-0.535	-0.535	0.000	0.000	0.000	0.000
45	B	47	GLU	-1	-0.926	-0.956	24.409	11.417	11.417	0.000	0.000	0.000	0.000
46	B	48	GLY	0	-0.027	-0.008	26.031	-0.393	-0.393	0.000	0.000	0.000	0.000
47	B	49	LYS	1	0.933	0.974	24.344	-12.198	-12.198	0.000	0.000	0.000	0.000
48	B	50	ASN	0	0.033	0.014	22.147	0.806	0.806	0.000	0.000	0.000	0.000
49	B	51	GLY	0	0.018	0.024	18.402	-0.195	-0.195	0.000	0.000	0.000	0.000
50	B	52	THR	0	-0.045	-0.034	16.724	-0.158	-0.158	0.000	0.000	0.000	0.000
51	B	53	ILE	0	0.021	0.022	12.168	0.705	0.705	0.000	0.000	0.000	0.000
52	B	54	GLU	-1	-0.856	-0.916	12.336	18.092	18.092	0.000	0.000	0.000	0.000
53	B	55	LEU	0	0.016	0.005	10.128	2.519	2.519	0.000	0.000	0.000	0.000
54	B	56	MET	0	0.015	0.001	7.020	-2.459	-2.459	0.000	0.000	0.000	0.000
55	B	57	GLU	-1	-0.932	-0.967	9.446	23.006	23.006	0.000	0.000	0.000	0.000
56	B	58	PRO	0	-0.097	-0.061	11.843	0.488	0.488	0.000	0.000	0.000	0.000
57	B	59	LEU	0	-0.022	0.004	13.679	0.744	0.744	0.000	0.000	0.000	0.000
58	B	60	ASP	-1	-0.888	-0.938	15.425	18.413	18.413	0.000	0.000	0.000	0.000
59	B	61	GLU	-1	-1.002	-0.997	14.816	19.370	19.370	0.000	0.000	0.000	0.000
60	B	62	GLU	-1	-0.978	-0.993	17.879	13.710	13.710	0.000	0.000	0.000	0.000
61	B	63	ILE	0	-0.003	0.010	15.083	-0.050	-0.050	0.000	0.000	0.000	0.000
62	B	64	SER	0	-0.022	-0.028	18.519	-0.941	-0.941	0.000	0.000	0.000	0.000
63	B	65	GLY	0	0.026	0.014	19.922	0.404	0.404	0.000	0.000	0.000	0.000
64	B	66	ILE	0	-0.025	-0.020	18.073	0.231	0.231	0.000	0.000	0.000	0.000
65	B	67	VAL	0	0.033	0.016	13.552	0.608	0.608	0.000	0.000	0.000	0.000
66	B	68	GLU	-1	-0.818	-0.917	11.518	24.229	24.229	0.000	0.000	0.000	0.000
67	B	69	VAL	0	0.008	0.000	9.663	2.585	2.585	0.000	0.000	0.000	0.000
68	B	70	VAL	0	0.039	0.018	5.105	-2.379	-2.379	0.000	0.000	0.000	0.000
69	B	71	GLY	0	0.029	-0.001	6.280	3.934	3.934	0.000	0.000	0.000	0.000
70	B	72	ARG	1	0.906	0.970	6.721	-30.603	-30.603	0.000	0.000	0.000	0.000
71	B	73	VAL	0	-0.044	0.010	9.250	-0.864	-0.864	0.000	0.000	0.000	0.000
72	B	74	THR	0	0.040	0.021	12.137	-0.763	-0.763	0.000	0.000	0.000	0.000
73	B	75	ALA	0	0.030	-0.009	14.137	-0.675	-0.675	0.000	0.000	0.000	0.000
74	B	76	LYS	1	0.861	0.934	16.943	-17.163	-17.163	0.000	0.000	0.000	0.000
75	B	77	ALA	0	-0.006	0.001	17.775	-0.414	-0.414	0.000	0.000	0.000	0.000
76	B	78	THR	0	-0.046	-0.024	15.414	-0.195	-0.195	0.000	0.000	0.000	0.000
77	B	79	ILE	0	0.004	-0.008	10.479	0.264	0.264	0.000	0.000	0.000	0.000
78	B	80	LEU	0	-0.003	-0.002	7.109	-0.596	-0.596	0.000	0.000	0.000	0.000
79	B	81	CYS	0	-0.089	-0.035	7.679	3.528	3.528	0.000	0.000	0.000	0.000
80	B	82	THR	0	-0.074	-0.005	1.924	2.984	-1.100	13.137	-5.928	-3.124	0.007
81	B	83	SER	0	0.057	0.007	3.659	2.269	3.042	0.007	-0.196	-0.584	0.001
82	B	84	TYR	0	0.010	-0.004	5.696	-3.255	-3.293	-0.001	0.000	0.039	0.000
83	B	85	VAL	0	0.039	0.033	9.074	0.244	0.244	0.000	0.000	0.000	0.000
84	B	86	GLN	0	0.053	0.032	11.543	-0.317	-0.317	0.000	0.000	0.000	0.000
85	B	87	PHE	0	-0.081	-0.036	14.468	-0.235	-0.235	0.000	0.000	0.000	0.000
86	B	88	LYS	1	0.971	0.986	17.522	-17.006	-17.006	0.000	0.000	0.000	0.000
87	B	89	GLU	-1	-0.849	-0.926	20.370	13.732	13.732	0.000	0.000	0.000	0.000
88	B	90	ASP	-1	-0.842	-0.912	23.965	11.595	11.595	0.000	0.000	0.000	0.000
89	B	91	SER	0	-0.090	-0.041	26.998	-0.251	-0.251	0.000	0.000	0.000	0.000
90	B	92	HIS	1	0.837	0.910	28.007	-11.122	-11.122	0.000	0.000	0.000	0.000
91	B	93	PRO	0	0.035	0.035	26.608	0.383	0.383	0.000	0.000	0.000	0.000
92	B	94	PHE	0	0.008	-0.036	20.807	-0.024	-0.024	0.000	0.000	0.000	0.000
93	B	95	ASP	-1	-0.866	-0.917	24.569	11.342	11.342	0.000	0.000	0.000	0.000
94	B	96	LEU	0	-0.019	-0.022	20.813	0.270	0.270	0.000	0.000	0.000	0.000
95	B	97	GLY	0	0.016	0.013	24.336	0.218	0.218	0.000	0.000	0.000	0.000
96	B	98	LEU	0	0.057	0.004	26.706	0.096	0.096	0.000	0.000	0.000	0.000
97	B	99	TYR	0	0.017	0.032	16.713	0.614	0.614	0.000	0.000	0.000	0.000
98	B	100	ASN	0	-0.022	-0.027	22.366	0.912	0.912	0.000	0.000	0.000	0.000
99	B	101	GLU	-1	-0.940	-0.978	23.627	10.762	10.762	0.000	0.000	0.000	0.000
100	B	102	ALA	0	0.008	0.009	22.607	-0.134	-0.134	0.000	0.000	0.000	0.000
101	B	103	VAL	0	-0.035	-0.004	19.189	0.308	0.308	0.000	0.000	0.000	0.000
102	B	104	LYS	1	0.947	0.954	21.699	-11.063	-11.063	0.000	0.000	0.000	0.000
103	B	105	ILE	0	0.045	0.033	24.852	-0.191	-0.191	0.000	0.000	0.000	0.000
104	B	106	ILE	0	-0.063	-0.032	18.755	-0.059	-0.059	0.000	0.000	0.000	0.000
105	B	107	HIS	1	0.780	0.868	18.535	-15.282	-15.282	0.000	0.000	0.000	0.000
106	B	108	ASP	-1	-0.873	-0.904	23.342	10.862	10.862	0.000	0.000	0.000	0.000
107	B	109	PHE	0	-0.111	-0.062	25.790	-0.517	-0.517	0.000	0.000	0.000	0.000
108	B	110	PRO	0	0.040	0.035	22.960	0.371	0.371	0.000	0.000	0.000	0.000
109	B	111	GLN	0	0.002	-0.012	23.350	0.657	0.657	0.000	0.000	0.000	0.000
110	B	112	PHE	0	-0.068	-0.045	25.679	-0.239	-0.239	0.000	0.000	0.000	0.000
111	B	113	TYR	0	-0.008	0.001	17.570	0.575	0.575	0.000	0.000	0.000	0.000
112	B	114	PRO	0	0.009	0.025	20.297	0.361	0.361	0.000	0.000	0.000	0.000
113	B	115	LEU	0	-0.001	0.011	14.142	0.879	0.879	0.000	0.000	0.000	0.000
114	B	116	GLY	0	-0.026	-0.020	15.976	-0.422	-0.422	0.000	0.000	0.000	0.000

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