FMO DATABASE

FMODB ID: 5296Z

Calculation Name: 1QB3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QB3

Chain ID: A

ChEMBL ID:

UniProt ID: P20486

Base Structure: X-ray

Registration Date: 2023-06-21

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	113
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-832799.53333
FMO2-HF: Nuclear repulsion	786525.118894
FMO2-HF: Total energy	-46274.414436
FMO2-MP2: Total energy	-46410.434302

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:HIS)

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

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.
-29.985	-21.859	8.088	-5.87	-10.344	-0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.009

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	PHE	0	-0.054	-0.017	2.265	-13.704	-9.750	3.743	-2.620	-5.077	0.022
4	A	9	GLN	0	0.049	0.052	2.036	0.289	1.139	1.270	-0.743	-1.378	-0.002
5	A	10	GLY	0	0.069	0.030	6.231	-0.903	-0.903	0.000	0.000	0.000	0.000
6	A	11	ARG	1	0.633	0.764	9.030	1.062	1.062	0.000	0.000	0.000	0.000
7	A	12	LYS	1	0.936	0.987	4.180	0.191	0.351	-0.001	-0.010	-0.149	0.000
8	A	13	LEU	0	-0.026	-0.003	7.594	0.341	0.341	0.000	0.000	0.000	0.000
9	A	14	THR	0	0.012	-0.015	9.149	0.009	0.009	0.000	0.000	0.000	0.000
10	A	15	ASP	-1	-0.867	-0.947	10.884	-0.355	-0.355	0.000	0.000	0.000	0.000
11	A	16	GLN	0	-0.002	-0.005	12.419	-0.087	-0.087	0.000	0.000	0.000	0.000
12	A	17	GLU	-1	-0.745	-0.823	12.952	-0.689	-0.689	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.867	0.935	7.789	2.640	2.640	0.000	0.000	0.000	0.000
14	A	19	ALA	0	-0.007	-0.013	12.089	-0.063	-0.063	0.000	0.000	0.000	0.000
15	A	20	ARG	1	0.959	0.986	15.065	0.526	0.526	0.000	0.000	0.000	0.000
16	A	21	VAL	0	-0.011	-0.004	13.424	0.040	0.040	0.000	0.000	0.000	0.000
17	A	22	LEU	0	-0.031	-0.033	10.916	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.961	-0.950	14.633	-0.521	-0.521	0.000	0.000	0.000	0.000
19	A	24	PHE	0	0.051	-0.007	17.644	0.068	0.068	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.007	0.000	11.706	0.076	0.076	0.000	0.000	0.000	0.000
21	A	26	ASP	-1	-0.901	-0.953	16.309	-0.862	-0.862	0.000	0.000	0.000	0.000
22	A	27	SER	0	-0.110	-0.058	19.332	0.096	0.096	0.000	0.000	0.000	0.000
23	A	28	ILE	0	-0.073	-0.024	14.902	0.050	0.050	0.000	0.000	0.000	0.000
24	A	29	HIS	0	0.001	0.005	19.080	0.005	0.005	0.000	0.000	0.000	0.000
25	A	30	TYR	0	0.033	0.011	15.225	-0.114	-0.114	0.000	0.000	0.000	0.000
26	A	31	SER	0	0.017	0.045	20.757	0.047	0.047	0.000	0.000	0.000	0.000
27	A	32	PRO	0	-0.010	-0.017	22.361	-0.060	-0.060	0.000	0.000	0.000	0.000
28	A	33	ARG	1	0.855	0.908	20.043	0.707	0.707	0.000	0.000	0.000	0.000
29	A	34	TYR	0	-0.023	-0.011	23.584	0.036	0.036	0.000	0.000	0.000	0.000
30	A	35	SER	0	0.008	-0.010	24.635	-0.049	-0.049	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.794	-0.892	26.206	-0.456	-0.456	0.000	0.000	0.000	0.000
32	A	37	ASP	-1	-0.933	-0.961	28.097	-0.322	-0.322	0.000	0.000	0.000	0.000
33	A	38	ASN	0	-0.115	-0.058	25.036	0.020	0.020	0.000	0.000	0.000	0.000
34	A	39	TYR	0	-0.033	-0.015	19.393	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	40	GLU	-1	-0.824	-0.878	20.148	-0.739	-0.739	0.000	0.000	0.000	0.000
36	A	41	TYR	0	-0.058	-0.036	20.875	-0.069	-0.069	0.000	0.000	0.000	0.000
37	A	42	ARG	1	0.853	0.907	17.109	1.099	1.099	0.000	0.000	0.000	0.000
38	A	43	HIS	0	-0.015	-0.008	20.043	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	44	VAL	0	0.036	0.010	16.039	0.012	0.012	0.000	0.000	0.000	0.000
40	A	45	MET	0	-0.042	-0.013	19.221	0.040	0.040	0.000	0.000	0.000	0.000
41	A	46	LEU	0	0.043	0.005	16.207	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	47	PRO	0	0.013	0.027	19.594	0.086	0.086	0.000	0.000	0.000	0.000
43	A	48	LYS	1	1.027	0.973	21.941	0.439	0.439	0.000	0.000	0.000	0.000
44	A	49	ALA	0	-0.071	-0.014	23.326	0.002	0.002	0.000	0.000	0.000	0.000
45	A	50	MET	0	0.071	0.033	14.906	0.050	0.050	0.000	0.000	0.000	0.000
46	A	51	LEU	0	-0.004	-0.001	19.208	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	52	LYS	1	0.893	0.941	20.452	0.447	0.447	0.000	0.000	0.000	0.000
48	A	53	VAL	0	-0.071	-0.020	17.655	0.051	0.051	0.000	0.000	0.000	0.000
49	A	54	ILE	0	-0.036	0.011	15.284	-0.063	-0.063	0.000	0.000	0.000	0.000
50	A	55	PRO	0	0.020	0.010	13.999	0.087	0.087	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.073	0.014	17.089	-0.039	-0.039	0.000	0.000	0.000	0.000
52	A	57	ASP	-1	-0.761	-0.842	14.899	-0.575	-0.575	0.000	0.000	0.000	0.000
53	A	58	TYR	0	-0.059	-0.051	10.135	-0.193	-0.193	0.000	0.000	0.000	0.000
54	A	59	PHE	0	-0.059	-0.035	16.132	-0.068	-0.068	0.000	0.000	0.000	0.000
55	A	60	ASN	0	0.028	0.025	19.720	0.074	0.074	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.025	-0.020	22.342	0.010	0.010	0.000	0.000	0.000	0.000
57	A	62	GLU	-1	-0.899	-0.943	25.189	-0.277	-0.277	0.000	0.000	0.000	0.000
58	A	63	VAL	0	-0.059	-0.025	25.382	0.014	0.014	0.000	0.000	0.000	0.000
59	A	64	GLY	0	-0.030	-0.013	25.007	0.008	0.008	0.000	0.000	0.000	0.000
60	A	65	THR	0	-0.030	-0.014	22.272	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.012	-0.011	16.512	0.015	0.015	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.819	0.918	12.298	1.000	1.000	0.000	0.000	0.000	0.000
63	A	68	ILE	0	0.030	0.009	14.387	-0.107	-0.107	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.069	-0.030	11.403	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	70	THR	0	-0.006	-0.036	7.890	-0.281	-0.281	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.779	-0.909	6.063	-4.119	-4.119	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.833	-0.937	2.445	-17.322	-14.214	3.077	-2.492	-3.693	-0.027
68	A	73	GLU	-1	-0.763	-0.875	4.940	-1.624	-1.570	-0.001	-0.005	-0.047	0.000
69	A	74	TRP	0	-0.008	0.014	7.730	-0.139	-0.139	0.000	0.000	0.000	0.000
70	A	75	ARG	1	0.781	0.872	5.385	4.551	4.551	0.000	0.000	0.000	0.000
71	A	76	GLY	0	-0.011	-0.004	6.522	0.286	0.286	0.000	0.000	0.000	0.000
72	A	77	LEU	0	-0.045	-0.027	7.107	0.645	0.645	0.000	0.000	0.000	0.000
73	A	78	GLY	0	0.029	0.009	9.525	0.378	0.378	0.000	0.000	0.000	0.000
74	A	79	ILE	0	-0.026	0.023	10.973	0.300	0.300	0.000	0.000	0.000	0.000
75	A	80	THR	0	-0.049	-0.043	10.137	-0.456	-0.456	0.000	0.000	0.000	0.000
76	A	81	GLN	0	0.027	0.021	11.457	0.550	0.550	0.000	0.000	0.000	0.000
77	A	82	SER	0	0.028	0.015	11.298	-0.345	-0.345	0.000	0.000	0.000	0.000
78	A	83	LEU	0	0.016	-0.021	8.637	-0.176	-0.176	0.000	0.000	0.000	0.000
79	A	84	GLY	0	0.032	0.018	10.972	0.213	0.213	0.000	0.000	0.000	0.000
80	A	85	TRP	0	-0.021	0.022	12.119	0.194	0.194	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.900	-0.952	11.872	-1.321	-1.321	0.000	0.000	0.000	0.000
82	A	87	HIS	0	-0.054	-0.017	13.545	0.029	0.029	0.000	0.000	0.000	0.000
83	A	88	TYR	0	0.021	0.000	15.151	0.046	0.046	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.915	-0.973	18.558	-0.620	-0.620	0.000	0.000	0.000	0.000
85	A	90	CYS	0	-0.083	-0.055	21.198	0.034	0.034	0.000	0.000	0.000	0.000
86	A	91	HIS	0	0.014	0.024	24.300	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	92	ALA	0	-0.003	0.005	26.104	0.022	0.022	0.000	0.000	0.000	0.000
88	A	93	PRO	0	-0.006	-0.002	29.598	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.881	-0.946	32.290	-0.309	-0.309	0.000	0.000	0.000	0.000
90	A	95	PRO	0	0.036	0.008	33.814	0.013	0.013	0.000	0.000	0.000	0.000
91	A	96	HIS	0	-0.021	0.006	36.591	0.014	0.014	0.000	0.000	0.000	0.000
92	A	97	ILE	0	-0.068	-0.033	36.572	0.013	0.013	0.000	0.000	0.000	0.000
93	A	98	LEU	0	0.001	0.002	36.960	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	99	LEU	0	-0.005	0.001	32.937	0.007	0.007	0.000	0.000	0.000	0.000
95	A	100	PHE	0	0.008	0.002	37.620	0.008	0.008	0.000	0.000	0.000	0.000
96	A	101	LYS	1	0.950	0.964	35.093	0.242	0.242	0.000	0.000	0.000	0.000
97	A	102	ARG	1	0.928	0.984	40.332	0.172	0.172	0.000	0.000	0.000	0.000
98	A	103	PRO	0	0.049	0.022	40.975	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.054	0.004	41.171	0.008	0.008	0.000	0.000	0.000	0.000
100	A	105	ASN	0	-0.032	0.010	43.730	0.000	0.000	0.000	0.000	0.000	0.000
101	A	106	TYR	0	0.062	0.014	45.981	0.006	0.006	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.903	-0.954	47.164	-0.126	-0.126	0.000	0.000	0.000	0.000
103	A	108	ALA	0	-0.051	-0.016	48.578	0.006	0.006	0.000	0.000	0.000	0.000
104	A	109	GLU	-1	-0.853	-0.945	44.391	-0.148	-0.148	0.000	0.000	0.000	0.000
105	A	110	LEU	0	0.031	0.022	49.209	0.004	0.004	0.000	0.000	0.000	0.000
106	A	111	ARG	1	0.945	0.971	51.921	0.118	0.118	0.000	0.000	0.000	0.000
107	A	112	ALA	0	-0.034	-0.013	51.056	0.005	0.005	0.000	0.000	0.000	0.000
108	A	113	ALA	0	-0.001	-0.024	51.912	0.005	0.005	0.000	0.000	0.000	0.000
109	A	114	THR	0	-0.061	-0.038	53.829	0.003	0.003	0.000	0.000	0.000	0.000
110	A	115	ALA	0	-0.012	-0.004	56.867	0.003	0.003	0.000	0.000	0.000	0.000
111	A	116	ALA	0	-0.027	0.008	55.104	0.004	0.004	0.000	0.000	0.000	0.000
112	A	117	ALA	0	-0.030	-0.011	57.209	0.003	0.003	0.000	0.000	0.000	0.000
113	A	118	GLN	0	-0.062	-0.013	59.090	0.006	0.006	0.000	0.000	0.000	0.000

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